Entering Gaussian System, Link 0=g03 Input=pyridine4Hp1.gjf Output=pyridine4Hp1.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-32280.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 32281. 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.01, 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.01 13-Oct-2005 5-Jun-2008 ****************************************** %chk=pyridine4Hp1.chk %mem=60MW %nproc=2 Will use up to 2 processors via shared memory. ---------------------------------------------------------------------- #P B3LYP/LANL2DZ OPT nosymm Freq=Raman Pop=Regular Geom=AllCheck Guess =Read ---------------------------------------------------------------------- 1/14=-1,18=20,26=3,29=7,38=1/1,3; 2/9=110,15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110,15=1/2; 6/19=2,28=1/1; 99//99; 2/9=110,15=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=110,15=1/2; 6/19=2,28=1/1; 99/9=1/99; Leave Link 1 at Thu Jun 5 22:18:01 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l101.exe) ------------ pyridine4Hp1 ------------ Redundant internal coordinates taken from checkpoint file: pyridine4Hp1.chk Charge = 1 Multiplicity = 2 C,0,0.3079427507,0.0542524412,-0.4290174051 C,0,0.1119963895,0.0717162558,0.9736336633 C,0,1.2348497917,0.0016797491,1.8240957727 C,0,2.5410899772,-0.06842948,1.2976716028 C,0,2.720021354,-0.0519080264,-0.1078483134 N,0,1.5849642976,0.001154384,-0.800945986 H,0,1.0912980582,0.0018539375,2.9008722391 H,0,-0.484410197,0.045231745,-1.1703855463 H,0,-0.9050574704,0.1085191823,1.3507644058 H,0,3.424077594,-0.1047533234,1.927766861 H,0,3.6804403228,-0.0406010275,-0.6144866425 H,0,0.7234384642,0.0496194597,-3.6830045453 H,0,0.0439640807,-0.2381840738,-3.7845749847 H,0,4.3521781862,-0.1007039463,-3.0142988721 H,0,4.9301594005,0.2939357228,-2.7592532493 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= 12 12 12 12 12 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 IAtWgt= 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Thu Jun 5 22:18:09 2008, MaxMem= 62914560 cpu: 6.8 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4164 estimate D2E/DX2 ! ! R2 R(1,6) 1.3311 estimate D2E/DX2 ! ! R3 R(1,8) 1.0851 estimate D2E/DX2 ! ! R4 R(1,12) 3.2804 estimate D2E/DX2 ! ! R5 R(2,3) 1.4103 estimate D2E/DX2 ! ! R6 R(2,9) 1.0853 estimate D2E/DX2 ! ! R7 R(3,4) 1.4101 estimate D2E/DX2 ! ! R8 R(3,7) 1.0863 estimate D2E/DX2 ! ! R9 R(4,5) 1.417 estimate D2E/DX2 ! ! R10 R(4,10) 1.0854 estimate D2E/DX2 ! ! R11 R(5,6) 1.331 estimate D2E/DX2 ! ! R12 R(5,11) 1.0859 estimate D2E/DX2 ! ! R13 R(5,14) 3.3337 estimate D2E/DX2 ! ! R14 R(6,12) 3.0085 estimate D2E/DX2 ! ! R15 R(6,14) 3.545 estimate D2E/DX2 ! ! R16 R(12,13) 0.7449 estimate D2E/DX2 ! ! R17 R(14,15) 0.7449 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.1991 estimate D2E/DX2 ! ! A2 A(2,1,8) 125.1462 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.6156 estimate D2E/DX2 ! ! A4 A(8,1,12) 54.1812 estimate D2E/DX2 ! ! A5 A(1,2,3) 119.106 estimate D2E/DX2 ! ! A6 A(1,2,9) 118.3049 estimate D2E/DX2 ! ! A7 A(3,2,9) 122.5625 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.9897 estimate D2E/DX2 ! ! A9 A(2,3,7) 119.5064 estimate D2E/DX2 ! ! A10 A(4,3,7) 119.5038 estimate D2E/DX2 ! ! A11 A(3,4,5) 119.1251 estimate D2E/DX2 ! ! A12 A(3,4,10) 122.5862 estimate D2E/DX2 ! ! A13 A(5,4,10) 118.2624 estimate D2E/DX2 ! ! A14 A(4,5,6) 114.1613 estimate D2E/DX2 ! ! A15 A(4,5,11) 125.0711 estimate D2E/DX2 ! ! A16 A(6,5,11) 120.7215 estimate D2E/DX2 ! ! A17 A(11,5,14) 32.9009 estimate D2E/DX2 ! ! A18 A(1,6,5) 132.3928 estimate D2E/DX2 ! ! A19 A(1,6,14) 157.5879 estimate D2E/DX2 ! ! A20 A(5,6,12) 138.0483 estimate D2E/DX2 ! ! A21 A(12,6,14) 68.0295 estimate D2E/DX2 ! ! A22 A(1,12,13) 91.1613 estimate D2E/DX2 ! ! A23 A(6,12,13) 112.683 estimate D2E/DX2 ! ! A24 A(5,14,15) 94.2221 estimate D2E/DX2 ! ! A25 A(6,14,15) 112.1291 estimate D2E/DX2 ! ! A26 L(2,1,12,8,-2) 179.2274 estimate D2E/DX2 ! ! A27 L(4,5,14,11,-2) 177.1356 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.4637 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.6378 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 176.2622 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -1.9118 estimate D2E/DX2 ! ! D5 D(3,2,12,13) 153.8438 estimate D2E/DX2 ! ! D6 D(9,2,12,13) -24.7833 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.7545 estimate D2E/DX2 ! ! D8 D(2,1,6,14) -179.028 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -177.0849 estimate D2E/DX2 ! ! D10 D(8,1,6,14) 3.1325 estimate D2E/DX2 ! ! D11 D(8,1,12,13) -22.2036 estimate D2E/DX2 ! ! D12 D(1,2,3,4) 0.7799 estimate D2E/DX2 ! ! D13 D(1,2,3,7) -179.2267 estimate D2E/DX2 ! ! D14 D(9,2,3,4) 178.8724 estimate D2E/DX2 ! ! D15 D(9,2,3,7) -1.1342 estimate D2E/DX2 ! ! D16 D(2,3,4,5) 0.7453 estimate D2E/DX2 ! ! D17 D(2,3,4,10) 178.8452 estimate D2E/DX2 ! ! D18 D(7,3,4,5) -179.2481 estimate D2E/DX2 ! ! D19 D(7,3,4,10) -1.1482 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -1.4315 estimate D2E/DX2 ! ! D21 D(3,4,5,11) 176.1041 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -179.6138 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -2.0783 estimate D2E/DX2 ! ! D24 D(3,4,14,15) 144.3911 estimate D2E/DX2 ! ! D25 D(10,4,14,15) -34.0457 estimate D2E/DX2 ! ! D26 D(4,5,6,1) 0.7175 estimate D2E/DX2 ! ! D27 D(4,5,6,12) -179.1313 estimate D2E/DX2 ! ! D28 D(11,5,6,1) -176.9363 estimate D2E/DX2 ! ! D29 D(11,5,6,12) 3.2149 estimate D2E/DX2 ! ! D30 D(11,5,14,15) -29.7708 estimate D2E/DX2 ! ! D31 D(5,6,12,13) 152.4229 estimate D2E/DX2 ! ! D32 D(14,6,12,13) 152.6655 estimate D2E/DX2 ! ! D33 D(1,6,14,15) 142.2739 estimate D2E/DX2 ! ! D34 D(12,6,14,15) 142.6174 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 88 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:18:10 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307943 0.054252 -0.429017 2 6 0 0.111996 0.071716 0.973634 3 6 0 1.234850 0.001680 1.824096 4 6 0 2.541090 -0.068429 1.297672 5 6 0 2.720021 -0.051908 -0.107848 6 7 0 1.584964 0.001154 -0.800946 7 1 0 1.091298 0.001854 2.900872 8 1 0 -0.484410 0.045232 -1.170386 9 1 0 -0.905057 0.108519 1.350764 10 1 0 3.424078 -0.104753 1.927767 11 1 0 3.680440 -0.040601 -0.614487 12 1 0 0.723438 0.049619 -3.683005 13 1 0 0.043964 -0.238184 -3.784575 14 1 0 4.352178 -0.100704 -3.014299 15 1 0 4.930159 0.293936 -2.759253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416379 0.000000 3 C 2.436891 1.410316 0.000000 4 C 2.825500 2.454615 1.410071 0.000000 5 C 2.435681 2.826072 2.437420 1.416960 0.000000 6 N 1.331140 2.307325 2.648287 2.307209 1.330998 7 H 3.421192 2.162906 1.086303 2.162658 3.421700 8 H 1.085141 2.225583 3.453212 3.906133 3.377396 9 H 2.154516 1.085348 2.194233 3.451096 3.910816 10 H 3.910244 3.451289 2.194264 1.085360 2.154580 11 H 3.378925 3.907497 3.453894 2.226037 1.085917 12 H 3.280410 4.696661 5.531003 5.303294 4.096144 13 H 3.378605 4.768775 5.738722 5.665129 4.551297 14 H 4.802451 5.823442 5.756586 4.676983 3.333732 15 H 5.181924 6.099059 5.894728 4.722034 3.469044 6 7 8 9 10 6 N 0.000000 7 H 3.734590 0.000000 8 H 2.102555 4.365762 0.000000 9 H 3.292657 2.529752 2.556784 0.000000 10 H 3.292329 2.529854 4.989722 4.372622 0.000000 11 H 2.104170 4.366143 4.202662 4.991116 2.555952 12 H 3.008461 6.594318 2.787862 5.290964 6.228807 13 H 3.366602 6.771243 2.682068 5.233790 6.638812 14 H 3.544965 6.755228 5.178214 6.836379 5.028459 15 H 3.887289 6.845377 5.648355 7.139775 4.939169 11 12 13 14 15 11 H 0.000000 12 H 4.262370 0.000000 13 H 4.828298 0.744871 0.000000 14 H 2.492778 3.692901 4.378691 0.000000 15 H 2.504743 4.313874 5.020890 0.744883 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.6242436 3.5582635 2.0153317 Leave Link 202 at Thu Jun 5 22:18:11 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.0638394306 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:18:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1162 LenP2D= 5927. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 940 NPtTot= 119160 NUsed= 125801 NTot= 125833 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:18:14 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:18:16 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine4Hp1.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7576 Leave Link 401 at Thu Jun 5 22:18:22 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125800 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764339. IEnd= 161838 IEndB= 161838 NGot= 62914560 MDV= 55865593 LenX= 55865593 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= -250.263254154623 DIIS: error= 3.34D-06 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263254154623 IErMin= 1 ErrMin= 3.34D-06 ErrMax= 3.34D-06 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.59D-07 MaxDP=8.63D-06 OVMax= 1.25D-05 Cycle 2 Pass 1 IDiag 1: E= -250.263254155566 Delta-E= -0.000000000943 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263254155566 IErMin= 2 ErrMin= 4.74D-07 ErrMax= 4.74D-07 EMaxC= 1.00D-01 BMatC= 1.85D-11 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.967D-01 0.110D+01 Coeff: -0.967D-01 0.110D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.58D-08 MaxDP=9.46D-07 DE=-9.43D-10 OVMax= 1.56D-06 Cycle 3 Pass 1 IDiag 1: E= -250.263254155578 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 3.68D-08 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263254155578 IErMin= 3 ErrMin= 3.68D-08 ErrMax= 3.68D-08 EMaxC= 1.00D-01 BMatC= 5.65D-13 BMatP= 1.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-01 0.159D+00 0.858D+00 Coeff: -0.167D-01 0.159D+00 0.858D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.42D-08 MaxDP=1.63D-07 DE=-1.17D-11 OVMax= 2.39D-07 Cycle 4 Pass 1 IDiag 1: E= -250.263254155578 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.59D-08 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263254155578 IErMin= 3 ErrMin= 3.68D-08 ErrMax= 4.59D-08 EMaxC= 1.00D-01 BMatC= 4.16D-13 BMatP= 5.65D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.584D-02 0.488D-01 0.472D+00 0.485D+00 Coeff: -0.584D-02 0.488D-01 0.472D+00 0.485D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.03D-09 MaxDP=1.10D-07 DE=-4.55D-13 OVMax= 1.39D-07 SCF Done: E(UB+HF-LYP) = -250.263254156 A.U. after 4 cycles Convg = 0.5030D-08 -V/T = 2.0062 S**2 = 0.7576 KE= 2.487127493945D+02 PE=-1.023631884069D+03 EE= 2.975920410883D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Leave Link 502 at Thu Jun 5 22:18:33 2008, MaxMem= 62914560 cpu: 16.2 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66658 -10.48530 -10.48508 -10.43988 -10.43980 Alpha occ. eigenvalues -- -10.43559 -1.24375 -1.03472 -1.02789 -0.88633 Alpha occ. eigenvalues -- -0.85877 -0.77717 -0.73258 -0.69654 -0.67950 Alpha occ. eigenvalues -- -0.66456 -0.64598 -0.60542 -0.56063 -0.55704 Alpha occ. eigenvalues -- -0.54523 -0.52403 -0.49722 Alpha virt. eigenvalues -- -0.26774 -0.24680 -0.10223 -0.06797 -0.04034 Alpha virt. eigenvalues -- -0.03598 -0.02477 -0.01856 -0.01577 0.00386 Alpha virt. eigenvalues -- 0.02046 0.03808 0.08744 0.08913 0.09117 Alpha virt. eigenvalues -- 0.10636 0.15501 0.16105 0.16288 0.17249 Alpha virt. eigenvalues -- 0.18325 0.21083 0.22436 0.24177 0.25337 Alpha virt. eigenvalues -- 0.28129 0.29903 0.37204 0.41590 0.41972 Alpha virt. eigenvalues -- 0.42755 0.44535 0.48450 0.49073 0.57157 Alpha virt. eigenvalues -- 0.60342 0.67975 0.86500 0.87927 0.89763 Alpha virt. eigenvalues -- 0.91417 0.95533 1.00244 1.00602 1.06918 Alpha virt. eigenvalues -- 1.09696 1.17749 1.21906 1.38530 Beta occ. eigenvalues -- -14.64715 -10.48559 -10.48535 -10.43800 -10.43792 Beta occ. eigenvalues -- -10.43627 -1.21490 -1.02551 -1.02128 -0.87741 Beta occ. eigenvalues -- -0.84871 -0.75695 -0.72531 -0.68986 -0.67091 Beta occ. eigenvalues -- -0.65043 -0.61723 -0.60169 -0.55985 -0.55623 Beta occ. eigenvalues -- -0.51742 -0.49774 Beta virt. eigenvalues -- -0.39754 -0.26015 -0.24655 -0.09863 -0.06114 Beta virt. eigenvalues -- -0.03827 -0.03394 -0.02192 -0.01735 -0.01342 Beta virt. eigenvalues -- 0.00460 0.02507 0.04175 0.08720 0.09154 Beta virt. eigenvalues -- 0.09272 0.10854 0.15514 0.16045 0.16585 Beta virt. eigenvalues -- 0.17532 0.19031 0.21473 0.22510 0.25269 Beta virt. eigenvalues -- 0.25429 0.29693 0.30890 0.37411 0.42337 Beta virt. eigenvalues -- 0.42814 0.42967 0.45153 0.49346 0.50909 Beta virt. eigenvalues -- 0.57312 0.61239 0.68780 0.86557 0.88138 Beta virt. eigenvalues -- 0.89960 0.91569 0.96050 1.00741 1.01077 Beta virt. eigenvalues -- 1.07021 1.09762 1.18187 1.23206 1.39741 Alpha Molecular Orbital Coefficients 18 19 20 21 22 O O O O O EIGENVALUES -- -0.60542 -0.56063 -0.55704 -0.54523 -0.52403 1 1 C 1S -0.01702 0.00600 -0.00142 -0.00334 0.00001 2 2S 0.03701 -0.01009 0.00220 0.01387 0.00041 3 3S 0.07060 -0.06318 -0.00053 -0.01321 -0.00213 4 4PX -0.13708 0.01739 0.00101 0.07381 0.00015 5 4PY 0.00811 0.00359 -0.00538 -0.02685 -0.01196 6 4PZ -0.02603 0.08281 -0.07164 -0.24134 0.00209 7 5PX 0.01322 0.03235 -0.01775 0.00565 -0.00172 8 5PY 0.00039 -0.00226 -0.00008 -0.00627 -0.00036 9 5PZ -0.00481 -0.06138 0.01081 -0.02263 0.00121 10 2 C 1S -0.00155 -0.00249 0.00210 0.00737 -0.00108 11 2S 0.00315 -0.00175 -0.00804 -0.02104 0.00288 12 3S 0.00183 0.06489 0.00636 -0.02310 0.00031 13 4PX 0.38203 -0.00368 -0.00167 -0.05339 0.01360 14 4PY -0.01315 0.00253 -0.00212 -0.00943 0.33228 15 4PZ 0.04386 -0.06801 0.07896 0.26753 -0.00186 16 5PX 0.04026 -0.00324 0.01478 -0.00692 0.00802 17 5PY -0.00060 0.00162 -0.00167 -0.00276 0.10503 18 5PZ 0.01683 -0.05354 0.03169 0.02482 -0.00119 19 3 C 1S -0.00015 0.00097 0.00262 0.00247 0.00000 20 2S 0.00034 -0.00432 -0.00726 -0.00732 0.00002 21 3S 0.00062 -0.00253 -0.01964 -0.02949 0.00004 22 4PX -0.34957 0.00684 -0.02166 0.03161 0.03048 23 4PY 0.02760 0.00013 0.00195 0.00017 0.44728 24 4PZ -0.04539 0.05806 -0.04111 -0.17789 0.00420 25 5PX 0.00175 -0.02262 0.02760 -0.00749 0.00652 26 5PY 0.00166 0.00131 -0.00109 0.00067 0.12853 27 5PZ 0.00001 0.01048 0.00694 -0.02948 0.00089 28 4 C 1S 0.00179 0.00026 -0.00154 0.00884 0.00106 29 2S -0.00354 -0.00475 -0.00386 -0.02273 -0.00277 30 3S -0.00394 0.02045 0.05541 -0.04488 -0.00062 31 4PX 0.37986 0.00325 0.01961 -0.02817 0.01261 32 4PY -0.01312 -0.00008 0.00104 0.01104 0.33198 33 4PZ 0.05500 -0.04658 0.05547 0.28124 0.00439 34 5PX 0.04309 -0.01967 0.01321 -0.01495 0.00738 35 5PY -0.00060 0.00084 -0.00053 0.00406 0.10497 36 5PZ -0.00533 -0.00183 -0.04239 0.05325 0.00321 37 5 C 1S 0.01656 -0.00009 0.00855 -0.00689 -0.00003 38 2S -0.03616 -0.00066 -0.01134 0.01885 -0.00040 39 3S -0.06696 -0.00783 -0.09957 0.02327 0.00255 40 4PX -0.13818 -0.00548 -0.05340 0.01426 0.00074 41 4PY 0.00763 -0.00270 0.00659 0.02676 -0.01289 42 4PZ -0.00914 0.04880 -0.03383 -0.26596 -0.00141 43 5PX 0.01181 0.00594 -0.01409 0.01057 -0.00137 44 5PY 0.00029 -0.00047 0.00434 0.00468 -0.00069 45 5PZ 0.00880 0.00652 -0.06380 0.01150 -0.00124 46 6 N 1S 0.00008 -0.00085 0.00791 0.03460 -0.00006 47 2S -0.00020 0.00216 -0.01946 -0.08398 0.00016 48 3S -0.00035 -0.00113 -0.03315 -0.14965 0.00020 49 4PX 0.18612 0.00329 -0.00283 -0.07165 -0.01531 50 4PY 0.00419 -0.00014 -0.00007 -0.00057 -0.35111 51 4PZ 0.02314 -0.04562 0.14099 0.51264 -0.00282 52 5PX 0.04268 0.01423 -0.01940 -0.02038 -0.00822 53 5PY 0.00295 -0.00107 0.00038 -0.00055 -0.15312 54 5PZ 0.00459 -0.02208 0.05570 0.18972 -0.00146 55 7 H 1S 0.00084 0.03185 -0.02753 -0.11856 0.00015 56 2S 0.00069 0.02820 -0.02079 -0.09379 0.00010 57 8 H 1S 0.09671 -0.03540 0.03439 0.09349 -0.00118 58 2S 0.07975 -0.01375 0.03263 0.09683 -0.00080 59 9 H 1S -0.18143 -0.01110 0.01472 0.08215 0.00068 60 2S -0.13290 -0.00328 0.01649 0.07684 0.00378 61 10 H 1S 0.18014 -0.01706 0.03065 0.07861 -0.00093 62 2S 0.13197 -0.00545 0.03589 0.07241 -0.00402 63 11 H 1S -0.09682 -0.01450 -0.00135 0.10481 0.00095 64 2S -0.08197 -0.00864 0.04435 0.09410 0.00050 65 12 H 1S 0.01071 0.31551 -0.02086 0.06109 -0.00119 66 2S 0.00686 0.27072 -0.01098 0.04201 -0.00214 67 13 H 1S 0.01068 0.31369 -0.01939 0.06385 -0.00112 68 2S 0.01137 0.25819 -0.01863 0.06275 0.00031 69 14 H 1S -0.01831 0.03201 0.31147 -0.07313 0.00023 70 2S -0.01549 0.03557 0.26421 -0.06377 0.00088 71 15 H 1S -0.01806 0.03235 0.30980 -0.07207 0.00027 72 2S -0.01609 0.02210 0.25932 -0.05840 -0.00056 23 24 25 26 27 O V V V V EIGENVALUES -- -0.49722 -0.26774 -0.24680 -0.10223 -0.06797 1 1 C 1S -0.00222 0.00069 -0.00250 -0.00300 0.08455 2 2S 0.00616 -0.00148 0.00717 0.00598 -0.17072 3 3S 0.00423 -0.00441 0.01257 0.04211 -1.38903 4 4PX 0.01672 -0.00707 0.01489 -0.00479 -0.07800 5 4PY 0.40478 -0.36305 0.40760 0.33289 0.02303 6 4PZ -0.02028 0.00827 -0.01027 -0.00766 0.19656 7 5PX 0.00670 -0.00454 0.01116 -0.00768 -0.31815 8 5PY 0.13641 -0.25675 0.35594 0.50477 0.01048 9 5PZ -0.00236 0.00944 -0.00426 -0.00790 0.06836 10 2 C 1S -0.00005 0.00040 0.00190 0.00244 0.01933 11 2S 0.00028 -0.00091 -0.00389 -0.00525 -0.03644 12 3S -0.00088 -0.00441 -0.01168 -0.01706 -0.32142 13 4PX 0.01680 -0.00739 -0.02098 -0.02244 0.02025 14 4PY 0.34830 -0.14546 -0.43591 -0.41453 -0.00154 15 4PZ 0.01459 -0.00010 0.00154 0.00079 -0.10719 16 5PX 0.00488 -0.00665 -0.02145 -0.03442 -0.17690 17 5PY 0.11417 -0.13220 -0.38573 -0.64193 0.01177 18 5PZ 0.00055 0.00072 0.00195 0.01676 -0.62011 19 3 C 1S -0.00065 0.00000 -0.00205 -0.00022 -0.05346 20 2S 0.00167 0.00000 0.00612 0.00044 0.07392 21 3S 0.00578 -0.00015 0.00729 0.00393 1.11423 22 4PX 0.00135 0.03155 0.00064 0.01091 0.02710 23 4PY -0.00052 0.46525 -0.00072 0.43956 -0.00190 24 4PZ -0.00919 0.00413 -0.00503 0.00112 -0.04867 25 5PX -0.00048 0.02447 0.00082 0.04650 -0.03298 26 5PY -0.00015 0.38406 -0.00066 0.69084 0.00311 27 5PZ 0.00222 0.00323 -0.00609 0.00532 -0.26023 28 4 C 1S 0.00001 -0.00037 0.00188 -0.00212 0.03407 29 2S 0.00016 0.00078 -0.00392 0.00511 -0.05509 30 3S -0.00133 0.00467 -0.01097 0.00802 -0.64912 31 4PX -0.02011 -0.00717 0.01975 -0.02146 0.00958 32 4PY -0.34878 -0.14491 0.43630 -0.41407 0.00234 33 4PZ 0.01013 -0.00151 0.00675 -0.00609 -0.07814 34 5PX -0.00509 -0.00647 0.02030 -0.02728 0.26524 35 5PY -0.11433 -0.13174 0.38609 -0.64171 -0.01085 36 5PZ -0.00022 -0.00244 0.00695 -0.02415 -0.23163 37 5 C 1S -0.00236 -0.00083 -0.00256 0.00330 0.06482 38 2S 0.00647 0.00181 0.00732 -0.00653 -0.14439 39 3S 0.00464 0.00519 0.01155 -0.04550 -0.99171 40 4PX -0.01005 -0.00450 -0.01128 -0.00516 0.07989 41 4PY -0.40446 -0.36392 -0.40700 0.33157 -0.02854 42 4PZ -0.02411 -0.00994 -0.01371 0.00738 0.20169 43 5PX -0.00566 -0.00174 -0.00940 -0.00636 0.31206 44 5PY -0.13634 -0.25759 -0.35561 0.50477 -0.01799 45 5PZ -0.00329 -0.01077 -0.00727 0.01366 0.51596 46 6 N 1S 0.00335 0.00007 0.00146 -0.00044 -0.10087 47 2S -0.00835 -0.00020 -0.00348 0.00059 0.18247 48 3S -0.01502 -0.00039 -0.00764 0.00724 1.42795 49 4PX -0.00356 0.01509 -0.00122 -0.01186 -0.00520 50 4PY 0.00012 0.44037 -0.00022 -0.29978 0.00433 51 4PZ 0.02568 0.00218 0.00755 -0.00102 0.04395 52 5PX -0.00125 0.01420 -0.00006 -0.01508 -0.00283 53 5PY -0.00002 0.36225 -0.00023 -0.34198 -0.00285 54 5PZ 0.01136 0.00184 0.00429 -0.00145 0.25942 55 7 H 1S -0.00573 -0.00003 -0.00203 -0.00017 0.00671 56 2S -0.00845 -0.00004 -0.00218 -0.00096 0.02233 57 8 H 1S 0.00469 0.00303 -0.00446 -0.00939 0.07491 58 2S 0.00814 0.00727 -0.00565 -0.04361 0.57500 59 9 H 1S 0.00160 0.00277 0.00183 0.00041 0.00858 60 2S 0.00263 0.00439 -0.00009 -0.00768 0.19444 61 10 H 1S 0.00154 -0.00279 0.00178 -0.00049 0.00572 62 2S 0.00256 -0.00422 -0.00023 0.00759 0.15527 63 11 H 1S 0.00480 -0.00333 -0.00477 0.01043 0.06500 64 2S 0.00844 -0.00762 -0.00553 0.04569 0.50968 65 12 H 1S 0.00130 -0.00011 0.00154 0.00493 -0.04300 66 2S 0.00126 0.00073 0.00860 0.02926 -0.40765 67 13 H 1S 0.00118 0.00046 -0.00015 -0.00153 0.05117 68 2S 0.00090 -0.00054 -0.00743 -0.02866 0.41574 69 14 H 1S -0.00011 0.00088 0.00184 -0.00697 -0.03663 70 2S 0.00115 0.00550 0.01217 -0.04866 -0.38368 71 15 H 1S -0.00040 -0.00041 -0.00019 0.00272 0.04155 72 2S -0.00157 -0.00489 -0.01090 0.04721 0.37475 28 V EIGENVALUES -- -0.04034 1 1 C 1S -0.03323 2 2S 0.12367 3 3S 0.42376 4 4PX -0.10558 5 4PY 0.00595 6 4PZ -0.09969 7 5PX -0.21728 8 5PY -0.01620 9 5PZ -0.02396 10 2 C 1S -0.03022 11 2S 0.10807 12 3S 0.28531 13 4PX -0.17469 14 4PY 0.00350 15 4PZ 0.13660 16 5PX -0.26513 17 5PY 0.02117 18 5PZ 0.10338 19 3 C 1S -0.04701 20 2S 0.13461 21 3S 0.69901 22 4PX 0.01234 23 4PY -0.00215 24 4PZ 0.22906 25 5PX -0.00338 26 5PY 0.00209 27 5PZ 0.15681 28 4 C 1S 0.00924 29 2S 0.05208 30 3S -0.57627 31 4PX 0.11987 32 4PY -0.00503 33 4PZ 0.21958 34 5PX 0.22853 35 5PY -0.03584 36 5PZ 0.72699 37 5 C 1S -0.07465 38 2S 0.18858 39 3S 1.27071 40 4PX 0.21327 41 4PY -0.01206 42 4PZ -0.05412 43 5PX 0.15752 44 5PY 0.01868 45 5PZ 0.65047 46 6 N 1S -0.02033 47 2S 0.08704 48 3S 0.17565 49 4PX -0.00525 50 4PY 0.00324 51 4PZ -0.00859 52 5PX 0.00351 53 5PY -0.00412 54 5PZ 0.00513 55 7 H 1S -0.10867 56 2S -0.91467 57 8 H 1S -0.05312 58 2S -0.55470 59 9 H 1S -0.06798 60 2S -0.72563 61 10 H 1S -0.07142 62 2S -0.76233 63 11 H 1S -0.08115 64 2S -0.66260 65 12 H 1S -0.00017 66 2S -0.35365 67 13 H 1S 0.07114 68 2S 0.33958 69 14 H 1S 0.01502 70 2S -0.36988 71 15 H 1S 0.10186 72 2S 0.39036 Beta Molecular Orbital Coefficients. 18 19 20 21 22 O O O O O EIGENVALUES -- -0.60169 -0.55985 -0.55623 -0.51742 -0.49774 1 1 C 1S -0.01704 0.00545 -0.00211 0.00034 -0.00030 2 2S 0.03639 -0.00838 0.00190 -0.00041 0.00074 3 3S 0.06478 -0.06346 0.01085 -0.00154 0.00025 4 4PX -0.15049 0.02316 -0.01897 0.00017 0.00635 5 4PY 0.01040 0.00236 0.00018 -0.05315 0.41697 6 4PZ -0.02249 0.05965 -0.01325 0.00097 -0.00082 7 5PX 0.00257 0.03141 -0.02369 -0.00182 0.00843 8 5PY 0.00102 -0.00238 0.00145 -0.01572 0.14083 9 5PZ -0.00284 -0.06261 0.02408 0.00023 -0.00525 10 2 C 1S -0.00089 -0.00191 0.00160 -0.00105 -0.00209 11 2S 0.00105 -0.00402 -0.00502 0.00291 0.00555 12 3S 0.00063 0.06497 0.00039 0.00105 0.01056 13 4PX 0.37832 -0.00732 0.01273 0.01152 0.02163 14 4PY -0.01069 0.00270 -0.00066 0.31389 0.33430 15 4PZ 0.03903 -0.04119 0.01294 -0.00102 -0.01054 16 5PX 0.04666 -0.00241 0.01798 0.00672 0.00259 17 5PY -0.00010 0.00157 -0.00135 0.10125 0.10867 18 5PZ 0.01874 -0.04901 0.03159 -0.00091 -0.00615 19 3 C 1S -0.00010 0.00158 0.00171 0.00000 -0.00110 20 2S 0.00021 -0.00609 -0.00452 0.00001 0.00285 21 3S 0.00055 -0.00689 -0.01274 -0.00001 0.01268 22 4PX -0.34402 0.00712 -0.03320 0.03185 0.00015 23 4PY 0.02971 0.00025 0.00225 0.46445 -0.00077 24 4PZ -0.04675 0.04107 0.00980 0.00414 -0.00145 25 5PX 0.00444 -0.02030 0.03056 0.00724 -0.00047 26 5PY 0.00190 0.00123 -0.00126 0.13842 -0.00025 27 5PZ 0.00012 0.00919 0.01356 0.00095 0.00523 28 4 C 1S 0.00091 0.00062 -0.00274 0.00109 -0.00209 29 2S -0.00091 -0.00672 -0.00002 -0.00295 0.00551 30 3S -0.00214 0.02388 0.05803 -0.00165 0.01101 31 4PX 0.37430 0.00316 0.02890 0.01073 -0.01809 32 4PY -0.01068 -0.00042 -0.00080 0.31325 -0.33502 33 4PZ 0.06125 -0.02089 -0.01602 0.00408 -0.01571 34 5PX 0.04999 -0.01932 0.01734 0.00614 -0.00057 35 5PY -0.00011 0.00071 -0.00122 0.10109 -0.10897 36 5PZ -0.00538 -0.00275 -0.05294 0.00279 -0.00710 37 5 C 1S 0.01678 0.00032 0.00893 -0.00041 -0.00033 38 2S -0.03599 -0.00051 -0.01282 0.00058 0.00087 39 3S -0.06146 -0.01729 -0.09732 0.00207 -0.00058 40 4PX -0.14940 -0.01024 -0.06096 0.00042 -0.00564 41 4PY 0.00992 -0.00158 0.00149 -0.05436 -0.41662 42 4PZ -0.01860 0.02707 0.03375 -0.00124 -0.00222 43 5PX 0.00202 0.00529 -0.01748 -0.00176 -0.00685 44 5PY 0.00091 -0.00010 0.00347 -0.01616 -0.14070 45 5PZ 0.00379 0.00024 -0.06320 -0.00025 -0.00791 46 6 N 1S 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-0.00287 0.00457 -0.00007 0.00255 -0.00145 38 2S 0.00540 -0.00629 0.00025 0.00093 0.00190 39 3S 0.01702 -0.02266 0.00143 0.01266 0.01306 40 4PX -0.01000 0.03550 -0.00273 -0.03886 -0.00419 41 4PY -0.00118 -0.00472 -0.04110 0.00413 0.00101 42 4PZ -0.02378 0.02742 -0.00093 -0.02235 0.00679 43 5PX -0.01358 0.01449 -0.00148 -0.01035 -0.00217 44 5PY 0.00020 -0.00189 -0.01655 0.00123 0.00009 45 5PZ -0.01523 0.01647 -0.00179 -0.00703 0.00907 46 6 N 1S 0.02240 0.00849 -0.00073 -0.00332 -0.00217 47 2S -0.05152 -0.01031 0.00142 0.01016 0.00578 48 3S -0.03860 -0.00715 0.00146 0.00872 0.00113 49 4PX 0.05777 -0.04883 0.00474 0.04589 -0.00650 50 4PY -0.00565 0.00337 0.03185 -0.00109 0.00055 51 4PZ 0.08997 -0.01252 -0.00441 0.02873 -0.00049 52 5PX -0.02549 0.02200 -0.00058 -0.01622 0.00308 53 5PY -0.00080 -0.00054 0.01187 0.00090 0.00013 54 5PZ 0.02015 0.00064 -0.00231 0.00104 -0.00256 55 7 H 1S 0.01505 -0.00463 0.00051 0.00976 0.00699 56 2S 0.03073 -0.00523 -0.00010 0.00841 0.00671 57 8 H 1S -0.09419 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64 2S 0.00017 -0.00219 -0.00700 -0.00979 0.00001 65 12 H 1S 0.00000 0.00000 -0.00004 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00030 0.00001 0.00000 67 13 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 68 2S 0.00000 -0.00001 -0.00022 -0.00002 0.00000 69 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00004 -0.00001 0.00000 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 51 52 53 54 55 51 4PZ 0.67476 52 5PX 0.00000 0.05664 53 5PY 0.00000 0.00000 0.11191 54 5PZ 0.10069 0.00000 0.00000 0.06829 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.20478 56 2S 0.00006 0.00000 0.00000 0.00019 0.06875 57 8 H 1S 0.00000 0.00335 0.00001 -0.00064 0.00000 58 2S -0.00071 0.00657 0.00003 -0.00123 0.00000 59 9 H 1S 0.00000 0.00024 0.00000 -0.00001 -0.00001 60 2S 0.00015 0.00205 0.00000 0.00027 -0.00032 61 10 H 1S 0.00000 0.00017 0.00000 0.00006 -0.00001 62 2S 0.00018 0.00140 0.00000 0.00093 -0.00032 63 11 H 1S -0.00002 0.00228 0.00001 0.00038 0.00000 64 2S 0.00013 0.00420 0.00003 0.00077 0.00000 65 12 H 1S 0.00000 -0.00009 0.00000 0.00003 0.00000 66 2S 0.00008 -0.00040 0.00000 0.00039 0.00000 67 13 H 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 68 2S -0.00006 -0.00023 0.00001 -0.00014 0.00000 69 14 H 1S 0.00000 -0.00005 0.00000 -0.00003 0.00000 70 2S 0.00000 -0.00031 0.00000 -0.00013 0.00000 71 15 H 1S 0.00000 -0.00002 0.00000 -0.00001 0.00000 72 2S 0.00000 -0.00021 0.00000 -0.00009 0.00000 56 57 58 59 60 56 2S 0.07055 57 8 H 1S 0.00000 0.20057 58 2S -0.00004 0.06060 0.05968 59 9 H 1S -0.00031 -0.00001 -0.00031 0.20357 60 2S -0.00109 -0.00014 -0.00007 0.06664 0.06862 61 10 H 1S -0.00031 0.00000 0.00000 0.00000 0.00000 62 2S -0.00107 0.00000 0.00000 0.00000 -0.00006 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00004 0.00000 -0.00007 0.00000 0.00000 65 12 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000 66 2S 0.00000 -0.00010 0.00016 0.00000 0.00000 67 13 H 1S 0.00000 0.00000 0.00008 0.00000 0.00000 68 2S 0.00000 -0.00005 0.00059 0.00000 0.00000 69 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 10 H 1S 0.20358 62 2S 0.06671 0.06899 63 11 H 1S -0.00001 -0.00015 0.19986 64 2S -0.00031 -0.00002 0.06055 0.06193 65 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.20795 66 2S 0.00000 0.00000 0.00000 0.00000 0.12145 67 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.09212 68 2S 0.00000 0.00000 0.00000 0.00000 0.08808 69 14 H 1S 0.00000 0.00000 0.00000 0.00060 0.00000 70 2S 0.00000 0.00000 -0.00014 0.00247 0.00000 71 15 H 1S 0.00000 0.00000 0.00000 0.00057 0.00000 72 2S 0.00000 0.00000 -0.00012 0.00237 0.00000 66 67 68 69 70 66 2S 0.15234 67 13 H 1S 0.09100 0.20558 68 2S 0.12246 0.11621 0.14104 69 14 H 1S 0.00000 0.00000 0.00000 0.20785 70 2S 0.00011 0.00000 0.00000 0.12101 0.15125 71 15 H 1S 0.00000 0.00000 0.00000 0.09208 0.09070 72 2S 0.00000 0.00000 0.00000 0.08878 0.12318 71 72 71 15 H 1S 0.20550 72 2S 0.11712 0.14314 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99807 0.99903 0.99904 0.00000 2 2S 0.77230 0.38485 0.38745 -0.00260 3 3S 0.49902 0.24337 0.25565 -0.01228 4 4PX 0.87180 0.43143 0.44038 -0.00895 5 4PY 0.75464 0.36313 0.39151 -0.02838 6 4PZ 0.95987 0.48909 0.47077 0.01832 7 5PX 0.06808 0.03176 0.03631 -0.00455 8 5PY 0.17199 0.08204 0.08994 -0.00790 9 5PZ 0.09679 0.04414 0.05265 -0.00851 10 2 C 1S 1.99816 0.99909 0.99908 0.00001 11 2S 0.76202 0.38453 0.37750 0.00703 12 3S 0.52832 0.26498 0.26334 0.00164 13 4PX 0.99127 0.49745 0.49382 0.00364 14 4PY 0.73417 0.37666 0.35751 0.01914 15 4PZ 0.87226 0.46369 0.40857 0.05512 16 5PX 0.10247 0.05028 0.05219 -0.00191 17 5PY 0.21329 0.10924 0.10405 0.00520 18 5PZ -0.07663 -0.03682 -0.03981 0.00299 19 3 C 1S 1.99816 0.99908 0.99908 0.00000 20 2S 0.76454 0.38107 0.38346 -0.00239 21 3S 0.50194 0.24867 0.25327 -0.00460 22 4PX 0.91481 0.45531 0.45951 -0.00420 23 4PY 0.68199 0.32782 0.35417 -0.02636 24 4PZ 0.99209 0.49522 0.49687 -0.00165 25 5PX -0.07698 -0.03988 -0.03710 -0.00278 26 5PY 0.19065 0.09135 0.09930 -0.00794 27 5PZ 0.13179 0.06542 0.06637 -0.00095 28 4 C 1S 1.99816 0.99909 0.99908 0.00001 29 2S 0.76213 0.38465 0.37748 0.00717 30 3S 0.52814 0.26487 0.26327 0.00160 31 4PX 0.97641 0.48938 0.48703 0.00235 32 4PY 0.73434 0.37680 0.35754 0.01926 33 4PZ 0.88665 0.47204 0.41461 0.05743 34 5PX 0.04711 0.02236 0.02475 -0.00239 35 5PY 0.21342 0.10931 0.10411 0.00520 36 5PZ -0.02071 -0.00857 -0.01214 0.00357 37 5 C 1S 1.99807 0.99903 0.99904 0.00000 38 2S 0.77244 0.38500 0.38745 -0.00245 39 3S 0.49975 0.24368 0.25607 -0.01239 40 4PX 0.92525 0.45526 0.46999 -0.01474 41 4PY 0.75403 0.36282 0.39121 -0.02840 42 4PZ 0.90702 0.46582 0.44120 0.02462 43 5PX 0.08154 0.03846 0.04307 -0.00461 44 5PY 0.17194 0.08202 0.08992 -0.00791 45 5PZ 0.07388 0.03328 0.04061 -0.00733 46 6 N 1S 1.99873 0.99936 0.99937 -0.00001 47 2S 0.88124 0.46692 0.41432 0.05260 48 3S 0.64742 0.35016 0.29727 0.05289 49 4PX 1.03806 0.53265 0.50542 0.02723 50 4PY 1.03677 0.54708 0.48969 0.05739 51 4PZ 0.86618 0.71647 0.14971 0.56675 52 5PX -0.11781 -0.05599 -0.06182 0.00583 53 5PY 0.33854 0.17146 0.16709 0.00437 54 5PZ 0.17892 0.13664 0.04228 0.09436 55 7 H 1S 0.50797 0.25699 0.25098 0.00602 56 2S 0.19325 0.09868 0.09457 0.00411 57 8 H 1S 0.49713 0.25850 0.23863 0.01987 58 2S 0.16917 0.09272 0.07645 0.01627 59 9 H 1S 0.50574 0.25609 0.24965 0.00644 60 2S 0.19432 0.10020 0.09412 0.00608 61 10 H 1S 0.50576 0.25608 0.24968 0.00639 62 2S 0.19444 0.10024 0.09420 0.00603 63 11 H 1S 0.49572 0.25801 0.23770 0.02031 64 2S 0.17514 0.09545 0.07969 0.01576 65 12 H 1S 0.51149 0.25610 0.25539 0.00072 66 2S 0.49272 0.24528 0.24743 -0.00215 67 13 H 1S 0.50638 0.25415 0.25223 0.00192 68 2S 0.47175 0.23718 0.23457 0.00261 69 14 H 1S 0.51135 0.25571 0.25563 0.00008 70 2S 0.49064 0.24531 0.24533 -0.00003 71 15 H 1S 0.50663 0.25333 0.25330 0.00002 72 2S 0.47590 0.23795 0.23796 -0.00001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300729 0.425045 -0.070688 -0.032631 -0.178558 0.437157 2 C 0.425045 5.002868 0.511926 -0.035617 -0.031898 -0.033918 3 C -0.070688 0.511926 4.945987 0.511768 -0.069787 -0.036096 4 C -0.032631 -0.035617 0.511768 5.002499 0.421965 -0.031783 5 C -0.178558 -0.031898 -0.069787 0.421965 5.307123 0.435528 6 N 0.437157 -0.033918 -0.036096 -0.031783 0.435528 6.120553 7 H 0.004518 -0.023810 0.330214 -0.023705 0.004538 0.000149 8 H 0.312904 -0.020655 0.002883 -0.000589 0.004056 -0.013833 9 H -0.023408 0.328321 -0.015050 0.002631 0.001228 0.003181 10 H 0.001202 0.002660 -0.015141 0.328681 -0.024138 0.003198 11 H 0.003863 -0.000571 0.002965 -0.018624 0.309384 -0.014214 12 H 0.007333 0.000536 -0.000002 0.000007 -0.000438 -0.000315 13 H 0.005258 0.000435 0.000001 0.000000 -0.000142 -0.000725 14 H -0.000109 -0.000001 0.000001 0.000572 0.003093 -0.000482 15 H -0.000054 0.000000 0.000003 0.000483 0.001974 -0.000340 7 8 9 10 11 12 1 C 0.004518 0.312904 -0.023408 0.001202 0.003863 0.007333 2 C -0.023810 -0.020655 0.328321 0.002660 -0.000571 0.000536 3 C 0.330214 0.002883 -0.015050 -0.015141 0.002965 -0.000002 4 C -0.023705 -0.000589 0.002631 0.328681 -0.018624 0.000007 5 C 0.004538 0.004056 0.001228 -0.024138 0.309384 -0.000438 6 N 0.000149 -0.013833 0.003181 0.003198 -0.014214 -0.000315 7 H 0.412832 -0.000036 -0.001730 -0.001713 -0.000037 0.000000 8 H -0.000036 0.381443 -0.000533 0.000002 -0.000073 0.000119 9 H -0.001730 -0.000533 0.405478 -0.000066 0.000002 0.000000 10 H -0.001713 0.000002 -0.000066 0.405997 -0.000488 0.000000 11 H -0.000037 -0.000073 0.000002 -0.000488 0.382891 0.000000 12 H 0.000000 0.000119 0.000000 0.000000 0.000000 0.603191 13 H 0.000000 0.000619 0.000001 0.000000 -0.000001 0.393659 14 H 0.000000 0.000000 0.000000 0.000002 0.002928 0.000112 15 H 0.000000 0.000000 0.000000 0.000003 0.002827 0.000003 13 14 15 1 C 0.005258 -0.000109 -0.000054 2 C 0.000435 -0.000001 0.000000 3 C 0.000001 0.000001 0.000003 4 C 0.000000 0.000572 0.000483 5 C -0.000142 0.003093 0.001974 6 N -0.000725 -0.000482 -0.000340 7 H 0.000000 0.000000 0.000000 8 H 0.000619 0.000000 0.000000 9 H 0.000001 0.000000 0.000000 10 H 0.000000 0.000002 0.000003 11 H -0.000001 0.002928 0.002827 12 H 0.393659 0.000112 0.000003 13 H 0.579029 0.000001 -0.000002 14 H 0.000001 0.601119 0.394746 15 H -0.000002 0.394746 0.582893 Mulliken atomic charges: 1 1 C -0.192562 2 C -0.125322 3 C -0.098983 4 C -0.125657 5 C -0.183925 6 N 0.131940 7 H 0.298780 8 H 0.333693 9 H 0.299944 10 H 0.299800 11 H 0.329147 12 H -0.004207 13 H 0.021867 14 H -0.001982 15 H 0.017466 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.141132 2 C 0.174622 3 C 0.199797 4 C 0.174143 5 C 0.160707 6 N 0.149600 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.063467 0.024469 0.004936 -0.000609 0.007416 -0.039267 2 C 0.024469 0.105317 -0.009703 0.004313 -0.000674 -0.016438 3 C 0.004936 -0.009703 -0.048653 -0.009731 0.004894 0.001711 4 C -0.000609 0.004313 -0.009731 0.110172 0.022482 -0.016982 5 C 0.007416 -0.000674 0.004894 0.022482 -0.062565 -0.037831 6 N -0.039267 -0.016438 0.001711 -0.016982 -0.037831 0.984363 7 H -0.000382 -0.001755 0.007244 -0.001876 -0.000433 -0.000480 8 H 0.012712 -0.009139 0.000233 -0.000224 -0.000215 -0.007618 9 H -0.000237 -0.003380 -0.000915 0.000120 0.000012 0.001209 10 H 0.000000 0.000101 -0.001083 -0.003676 0.000287 0.001212 11 H -0.000171 -0.000208 0.000189 -0.009790 0.013518 -0.007498 12 H -0.000212 -0.000017 0.000000 -0.000001 -0.000016 -0.000446 13 H -0.000039 -0.000026 0.000001 -0.000002 -0.000008 -0.000662 14 H 0.000001 0.000000 0.000000 0.000006 -0.000061 0.000121 15 H 0.000002 0.000000 0.000000 0.000001 -0.000007 0.000015 7 8 9 10 11 12 1 C -0.000382 0.012712 -0.000237 0.000000 -0.000171 -0.000212 2 C -0.001755 -0.009139 -0.003380 0.000101 -0.000208 -0.000017 3 C 0.007244 0.000233 -0.000915 -0.001083 0.000189 0.000000 4 C -0.001876 -0.000224 0.000120 -0.003676 -0.009790 -0.000001 5 C -0.000433 -0.000215 0.000012 0.000287 0.013518 -0.000016 6 N -0.000480 -0.007618 0.001209 0.001212 -0.007498 -0.000446 7 H 0.009068 -0.000012 -0.000616 -0.000615 -0.000012 0.000000 8 H -0.000012 0.038684 0.001165 0.000002 0.000032 0.000113 9 H -0.000616 0.001165 0.015151 0.000012 0.000002 0.000000 10 H -0.000615 0.000002 0.000012 0.015022 0.001164 0.000000 11 H -0.000012 0.000032 0.000002 0.001164 0.038948 0.000003 12 H 0.000000 0.000113 0.000000 0.000000 0.000003 -0.001503 13 H 0.000000 0.000404 0.000000 0.000000 0.000002 0.000646 14 H 0.000000 0.000000 0.000000 0.000000 -0.000109 -0.000001 15 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 13 14 15 1 C -0.000039 0.000001 0.000002 2 C -0.000026 0.000000 0.000000 3 C 0.000001 0.000000 0.000000 4 C -0.000002 0.000006 0.000001 5 C -0.000008 -0.000061 -0.000007 6 N -0.000662 0.000121 0.000015 7 H 0.000000 0.000000 0.000000 8 H 0.000404 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000002 -0.000109 0.000003 12 H 0.000646 -0.000001 0.000000 13 H 0.004219 -0.000001 0.000000 14 H -0.000001 0.000089 0.000009 15 H 0.000000 0.000009 -0.000010 Mulliken atomic spin densities: 1 1 C -0.054848 2 C 0.092859 3 C -0.050876 4 C 0.094204 5 C -0.053202 6 N 0.861409 7 H 0.010130 8 H 0.036137 9 H 0.012523 10 H 0.012425 11 H 0.036072 12 H -0.001433 13 H 0.004534 14 H 0.000054 15 H 0.000012 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 1067.1629 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8986 Y= 0.0097 Z= 1.7873 Tot= 7.1264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0113 YY= -39.0930 ZZ= -23.1869 XY= -0.1090 XZ= 3.0622 YZ= 0.0515 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.0858 YY= -14.9960 ZZ= 0.9102 XY= -0.1090 XZ= 3.0622 YZ= 0.0515 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -76.9472 YYY= -0.1518 ZZZ= 5.1910 XYY= -58.9693 XXY= 0.8056 XXZ= 0.5469 XZZ= -38.9061 YZZ= -0.9500 YYZ= -6.3711 XYZ= -1.6738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -554.2770 YYYY= -40.8287 ZZZZ= -446.0520 XXXY= 11.4838 XXXZ= 9.7203 YYYX= 3.3928 YYYZ= 0.1625 ZZZX= 44.5503 ZZZY= 3.2865 XXYY= -165.9365 XXZZ= -179.3517 YYZZ= -100.4909 XXYZ= -6.7155 YYXZ= -0.2294 ZZXY= 1.6560 N-N= 2.270638394306D+02 E-N=-1.023631883215D+03 KE= 2.487127493945D+02 Orbital energies and kinetic energies (alpha): 1 2 18 O -0.60542 1.37982 19 O -0.56063 0.60938 20 O -0.55704 0.65403 21 O -0.54523 1.71711 22 O -0.52403 1.26239 23 O -0.49722 1.19401 24 V -0.26774 1.63055 25 V -0.24680 1.44752 26 V -0.10223 1.74096 27 V -0.06797 1.33760 28 V -0.04034 1.13331 Orbital energies and kinetic energies (beta): 1 2 18 O -0.60169 1.38025 19 O -0.55985 0.58776 20 O -0.55623 0.59305 21 O -0.51742 1.26999 22 O -0.49774 1.19603 23 V -0.39754 1.84529 24 V -0.26015 1.64926 25 V -0.24655 1.44402 26 V -0.09863 1.76120 27 V -0.06114 1.30821 28 V -0.03827 1.12132 Total kinetic energy from orbitals= 2.487127493945D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01614 -18.14426 -6.47432 -6.05227 2 C(13) 0.03283 36.90534 13.16874 12.31030 3 C(13) -0.01346 -15.13237 -5.39960 -5.04761 4 C(13) 0.03368 37.85741 13.50847 12.62787 5 C(13) -0.01516 -17.04064 -6.08053 -5.68415 6 N(14) 0.43355 140.08227 49.98484 46.72642 7 H(1) 0.00528 23.59347 8.41873 7.86993 8 H(1) 0.01723 77.01831 27.48205 25.69054 9 H(1) 0.00580 25.92217 9.24967 8.64670 10 H(1) 0.00576 25.73186 9.18177 8.58323 11 H(1) 0.01764 78.82804 28.12780 26.29421 12 H(1) 0.00061 2.74620 0.97991 0.91603 13 H(1) 0.00159 7.12715 2.54315 2.37736 14 H(1) 0.00007 0.29158 0.10404 0.09726 15 H(1) 0.00002 0.08989 0.03208 0.02999 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.046339 -0.113845 0.067506 2 Atom -0.062040 -0.034006 0.096046 3 Atom 0.018113 -0.052444 0.034332 4 Atom -0.073873 -0.034809 0.108682 5 Atom 0.006712 -0.114601 0.107889 6 Atom -0.948215 -0.780041 1.728256 7 Atom 0.000610 -0.003404 0.002795 8 Atom 0.027965 -0.014384 -0.013581 9 Atom 0.011707 -0.008602 -0.003105 10 Atom 0.007290 -0.008701 0.001412 11 Atom 0.027429 -0.014492 -0.012937 12 Atom -0.002886 -0.006590 0.009476 13 Atom -0.000637 -0.004318 0.004956 14 Atom 0.003123 -0.003643 0.000520 15 Atom 0.003183 -0.002694 -0.000488 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003049 -0.078461 -0.006989 2 Atom -0.003170 -0.042851 0.023790 3 Atom -0.004020 -0.002365 -0.000434 4 Atom 0.003239 -0.003446 -0.024195 5 Atom 0.000961 0.060870 0.007390 6 Atom 0.012099 -0.362071 0.002619 7 Atom -0.000210 -0.000305 -0.000037 8 Atom 0.000086 0.003780 0.000438 9 Atom -0.000097 -0.006865 0.000577 10 Atom 0.000066 0.009751 -0.000589 11 Atom 0.000270 0.007147 -0.000386 12 Atom 0.000599 0.005813 -0.000181 13 Atom 0.000708 0.005088 0.000883 14 Atom -0.000244 -0.004800 0.000192 15 Atom 0.000589 -0.003214 -0.000353 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1141 -15.313 -5.464 -5.108 -0.0002 0.9993 0.0384 1 C(13) Bbb -0.0222 -2.978 -1.063 -0.993 0.7534 -0.0250 0.6571 Bcc 0.1363 18.291 6.527 6.101 -0.6576 -0.0290 0.7528 Baa -0.0731 -9.812 -3.501 -3.273 0.9639 -0.0770 0.2550 2 C(13) Bbb -0.0377 -5.061 -1.806 -1.688 0.1151 0.9837 -0.1381 Bcc 0.1108 14.873 5.307 4.961 -0.2402 0.1624 0.9570 Baa -0.0527 -7.069 -2.522 -2.358 0.0569 0.9984 0.0065 3 C(13) Bbb 0.0180 2.416 0.862 0.806 0.9883 -0.0573 0.1416 Bcc 0.0347 4.652 1.660 1.552 -0.1418 0.0016 0.9899 Baa -0.0742 -9.950 -3.551 -3.319 0.9970 -0.0768 0.0086 4 C(13) Bbb -0.0386 -5.177 -1.847 -1.727 0.0743 0.9838 0.1634 Bcc 0.1127 15.128 5.398 5.046 -0.0210 -0.1622 0.9865 Baa -0.1149 -15.413 -5.500 -5.141 0.0101 0.9993 -0.0359 5 C(13) Bbb -0.0218 -2.924 -1.043 -0.975 0.9055 -0.0244 -0.4236 Bcc 0.1366 18.337 6.543 6.117 0.4242 0.0282 0.9051 Baa -0.9970 -38.453 -13.721 -12.827 0.9897 -0.0568 0.1315 6 N(14) Bbb -0.7793 -30.057 -10.725 -10.026 0.0563 0.9984 0.0071 Bcc 1.7764 68.511 24.446 22.853 -0.1317 0.0004 0.9913 Baa -0.0034 -1.822 -0.650 -0.608 0.0527 0.9986 0.0085 7 H(1) Bbb 0.0006 0.309 0.110 0.103 0.9894 -0.0534 0.1352 Bcc 0.0028 1.513 0.540 0.505 -0.1355 -0.0013 0.9908 Baa -0.0146 -7.811 -2.787 -2.606 0.0436 0.8587 -0.5107 8 H(1) Bbb -0.0137 -7.292 -2.602 -2.432 -0.0787 0.5125 0.8551 Bcc 0.0283 15.103 5.389 5.038 0.9959 0.0029 0.0899 Baa -0.0087 -4.638 -1.655 -1.547 -0.0504 0.9852 -0.1636 9 H(1) Bbb -0.0057 -3.047 -1.087 -1.016 0.3621 0.1707 0.9164 Bcc 0.0144 7.685 2.742 2.563 0.9308 -0.0131 -0.3654 Baa -0.0088 -4.692 -1.674 -1.565 -0.0915 0.9853 0.1442 10 H(1) Bbb -0.0057 -3.066 -1.094 -1.023 -0.5897 -0.1703 0.7894 Bcc 0.0145 7.757 2.768 2.588 0.8024 -0.0128 0.5966 Baa -0.0148 -7.889 -2.815 -2.631 -0.0997 0.8242 0.5575 11 H(1) Bbb -0.0139 -7.402 -2.641 -2.469 -0.1369 -0.5663 0.8127 Bcc 0.0287 15.291 5.456 5.100 0.9856 0.0046 0.1693 Baa -0.0068 -3.643 -1.300 -1.215 -0.3316 0.9346 0.1286 12 H(1) Bbb -0.0050 -2.643 -0.943 -0.881 0.8685 0.3557 -0.3454 Bcc 0.0118 6.285 2.243 2.097 0.3685 0.0029 0.9296 Baa -0.0045 -2.375 -0.847 -0.792 -0.2121 0.9770 0.0231 13 H(1) Bbb -0.0036 -1.929 -0.688 -0.644 0.8348 0.1934 -0.5155 Bcc 0.0081 4.304 1.536 1.436 0.5081 0.0901 0.8566 Baa -0.0037 -1.949 -0.695 -0.650 0.0186 0.9995 -0.0245 14 H(1) Bbb -0.0032 -1.682 -0.600 -0.561 0.6078 0.0082 0.7941 Bcc 0.0068 3.630 1.295 1.211 0.7939 -0.0297 -0.6073 Baa -0.0028 -1.470 -0.525 -0.490 -0.0632 0.9958 0.0657 15 H(1) Bbb -0.0024 -1.256 -0.448 -0.419 0.5039 -0.0250 0.8634 Bcc 0.0051 2.726 0.973 0.909 0.8615 0.0877 -0.5002 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jun 5 22:18:34 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1162 LenP2D= 5927. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:18:36 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:18:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:18:44 2008, MaxMem= 62914560 cpu: 10.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.71411932D+00 3.79968894D-03 7.03172487D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002521397 -0.000926668 -0.000130767 2 6 -0.001427075 -0.000874088 0.000897773 3 6 -0.000006577 -0.000000630 -0.000621668 4 6 0.001249367 0.000797787 0.000995533 5 6 -0.002492125 0.001071724 -0.000467910 6 7 0.000138193 0.000008321 -0.000115920 7 1 0.000001893 -0.000000839 0.000043668 8 1 -0.000049548 0.000959635 -0.000270747 9 1 0.000065222 0.000068550 0.000156651 10 1 -0.000127139 -0.000060551 0.000170249 11 1 -0.000055799 -0.001021331 -0.000582522 12 1 0.000144773 0.000144803 -0.000039472 13 1 -0.000039651 -0.000142752 -0.000003721 14 1 0.000104972 -0.000114788 -0.000134961 15 1 -0.000027906 0.000090826 0.000103814 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521397 RMS 0.000739666 Leave Link 716 at Thu Jun 5 22:18:45 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001531620 RMS 0.000386224 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00281 0.00307 0.00772 0.01041 0.01564 Eigenvalues --- 0.01633 0.01656 0.01711 0.01751 0.01954 Eigenvalues --- 0.01986 0.02284 0.05172 0.05998 0.07040 Eigenvalues --- 0.07284 0.15418 0.15696 0.15951 0.15986 Eigenvalues --- 0.15991 0.15993 0.16000 0.19340 0.21681 Eigenvalues --- 0.21960 0.35243 0.35289 0.35354 0.35356 Eigenvalues --- 0.35380 0.38487 0.38489 0.39730 0.40281 Eigenvalues --- 0.42964 0.43809 0.53303 0.574131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.01086033D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00547707 RMS(Int)= 0.00003241 Iteration 2 RMS(Cart)= 0.00003125 RMS(Int)= 0.00001595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67657 0.00092 0.00000 0.00214 0.00214 2.67871 R2 2.51549 -0.00134 0.00000 -0.00241 -0.00241 2.51308 R3 2.05062 0.00021 0.00000 0.00060 0.00060 2.05122 R4 6.19908 0.00018 0.00000 0.00435 0.00433 6.20341 R5 2.66511 0.00010 0.00000 0.00050 0.00051 2.66562 R6 2.05101 -0.00001 0.00000 -0.00001 -0.00001 2.05100 R7 2.66465 0.00019 0.00000 0.00069 0.00070 2.66535 R8 2.05282 0.00004 0.00000 0.00012 0.00012 2.05294 R9 2.67767 0.00075 0.00000 0.00171 0.00172 2.67938 R10 2.05103 0.00000 0.00000 0.00000 0.00000 2.05103 R11 2.51522 -0.00153 0.00000 -0.00285 -0.00286 2.51236 R12 2.05208 0.00021 0.00000 0.00060 0.00060 2.05269 R13 6.29984 0.00014 0.00000 0.00497 0.00496 6.30480 R14 5.68517 -0.00018 0.00000 -0.00287 -0.00285 5.68232 R15 6.69901 -0.00009 0.00000 0.00244 0.00245 6.70147 R16 1.40760 0.00010 0.00000 0.00025 0.00025 1.40785 R17 1.40763 0.00006 0.00000 0.00015 0.00015 1.40777 A1 1.99315 0.00072 0.00000 0.00319 0.00318 1.99633 A2 2.18421 -0.00034 0.00000 -0.00063 -0.00063 2.18358 A3 2.10514 -0.00037 0.00000 -0.00216 -0.00221 2.10293 A4 0.94564 -0.00026 0.00000 -0.00017 -0.00012 0.94552 A5 2.07879 -0.00070 0.00000 -0.00267 -0.00269 2.07610 A6 2.06481 0.00053 0.00000 0.00256 0.00254 2.06735 A7 2.13912 0.00018 0.00000 0.00042 0.00040 2.13952 A8 2.11167 0.00015 0.00000 0.00163 0.00163 2.11330 A9 2.08578 -0.00006 0.00000 -0.00074 -0.00074 2.08504 A10 2.08574 -0.00009 0.00000 -0.00089 -0.00089 2.08485 A11 2.07912 -0.00070 0.00000 -0.00276 -0.00277 2.07635 A12 2.13953 0.00014 0.00000 0.00019 0.00018 2.13971 A13 2.06407 0.00056 0.00000 0.00283 0.00281 2.06688 A14 1.99249 0.00080 0.00000 0.00347 0.00346 1.99595 A15 2.18290 -0.00021 0.00000 0.00023 0.00023 2.18314 A16 2.10699 -0.00059 0.00000 -0.00331 -0.00335 2.10364 A17 0.57423 -0.00074 0.00000 -0.00355 -0.00353 0.57070 A18 2.31069 -0.00027 0.00000 -0.00257 -0.00257 2.30812 A19 2.75043 0.00016 0.00000 0.00145 0.00146 2.75189 A20 2.40940 -0.00012 0.00000 -0.00086 -0.00086 2.40854 A21 1.18734 -0.00023 0.00000 -0.00199 -0.00198 1.18536 A22 1.59107 0.00011 0.00000 0.00109 0.00110 1.59216 A23 1.96669 -0.00011 0.00000 -0.00120 -0.00121 1.96548 A24 1.64449 0.00002 0.00000 -0.00009 -0.00009 1.64440 A25 1.95702 -0.00017 0.00000 -0.00092 -0.00092 1.95610 A26 3.12811 0.00018 0.00000 0.00480 0.00481 3.13292 A27 3.09160 0.00019 0.00000 0.00540 0.00546 3.09706 D1 -0.02555 0.00030 0.00000 0.00948 0.00948 -0.01606 D2 -3.13527 0.00001 0.00000 -0.00092 -0.00091 -3.13618 D3 3.07636 0.00047 0.00000 0.02096 0.02095 3.09731 D4 -0.03337 0.00018 0.00000 0.01056 0.01056 -0.02281 D5 2.68508 0.00014 0.00000 -0.00235 -0.00235 2.68273 D6 -0.43255 -0.00001 0.00000 -0.00988 -0.00988 -0.44243 D7 0.01317 -0.00019 0.00000 -0.00910 -0.00912 0.00405 D8 -3.12463 -0.00011 0.00000 -0.00787 -0.00790 -3.13253 D9 -3.09071 -0.00036 0.00000 -0.02004 -0.02004 -3.11075 D10 0.05467 -0.00027 0.00000 -0.01881 -0.01882 0.03585 D11 -0.38753 -0.00036 0.00000 -0.02461 -0.02462 -0.41214 D12 0.01361 -0.00016 0.00000 -0.00325 -0.00323 0.01038 D13 -3.12810 -0.00016 0.00000 -0.00463 -0.00461 -3.13271 D14 3.12191 0.00015 0.00000 0.00765 0.00765 3.12956 D15 -0.01980 0.00014 0.00000 0.00627 0.00627 -0.01353 D16 0.01301 -0.00015 0.00000 -0.00514 -0.00512 0.00789 D17 3.12144 0.00012 0.00000 0.00414 0.00413 3.12557 D18 -3.12847 -0.00015 0.00000 -0.00376 -0.00374 -3.13221 D19 -0.02004 0.00013 0.00000 0.00552 0.00551 -0.01453 D20 -0.02498 0.00024 0.00000 0.00627 0.00625 -0.01873 D21 3.07360 0.00043 0.00000 0.01652 0.01650 3.09009 D22 -3.13485 -0.00001 0.00000 -0.00256 -0.00257 -3.13742 D23 -0.03627 0.00017 0.00000 0.00769 0.00768 -0.02860 D24 2.52010 0.00021 0.00000 0.00670 0.00671 2.52682 D25 -0.59421 0.00000 0.00000 -0.00385 -0.00384 -0.59805 D26 0.01252 -0.00007 0.00000 0.00114 0.00115 0.01367 D27 -3.12643 -0.00008 0.00000 -0.00632 -0.00633 -3.13276 D28 -3.08812 -0.00025 0.00000 -0.00870 -0.00867 -3.09679 D29 0.05611 -0.00027 0.00000 -0.01616 -0.01615 0.03997 D30 -0.51960 -0.00033 0.00000 -0.01548 -0.01551 -0.53511 D31 2.66028 0.00003 0.00000 -0.00384 -0.00382 2.65646 D32 2.66452 0.00005 0.00000 -0.01090 -0.01091 2.65361 D33 2.48315 -0.00001 0.00000 -0.00239 -0.00237 2.48078 D34 2.48914 0.00008 0.00000 -0.00644 -0.00645 2.48269 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.027267 0.001800 NO RMS Displacement 0.005480 0.001200 NO Predicted change in Energy=-5.067033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:18:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.308569 0.053604 -0.427624 2 6 0 0.110132 0.064334 0.975890 3 6 0 1.234669 -0.000109 1.825013 4 6 0 2.541839 -0.061833 1.298858 5 6 0 2.717057 -0.048665 -0.108080 6 7 0 1.583728 0.000571 -0.801380 7 1 0 1.091736 -0.000826 2.901937 8 1 0 -0.483172 0.059661 -1.170139 9 1 0 -0.906503 0.101592 1.354082 10 1 0 3.424741 -0.097442 1.929110 11 1 0 3.676270 -0.046146 -0.617797 12 1 0 0.727726 0.052338 -3.683454 13 1 0 0.050766 -0.241135 -3.786541 14 1 0 4.351237 -0.104892 -3.016274 15 1 0 4.928159 0.292331 -2.762613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417513 0.000000 3 C 2.436169 1.410584 0.000000 4 C 2.825165 2.456303 1.410441 0.000000 5 C 2.431745 2.825566 2.436532 1.417868 0.000000 6 N 1.329864 2.309598 2.649488 2.309301 1.329483 7 H 3.420861 2.162741 1.086368 2.162495 3.421135 8 H 1.085458 2.226538 3.453330 3.906584 3.373599 9 H 2.157123 1.085340 2.194706 3.452654 3.910331 10 H 3.909927 3.452743 2.194704 1.085358 2.157160 11 H 3.374541 3.907607 3.454108 2.227274 1.086235 12 H 3.282701 4.700113 5.531994 5.303534 4.092791 13 H 3.381665 4.772587 5.740145 5.665586 4.547222 14 H 4.803061 5.826919 5.758649 4.679331 3.336359 15 H 5.181677 6.102604 5.896923 4.723928 3.471569 6 7 8 9 10 6 N 0.000000 7 H 3.735856 0.000000 8 H 2.100369 4.366440 0.000000 9 H 3.295068 2.529684 2.559816 0.000000 10 H 3.294618 2.529554 4.990171 4.373779 0.000000 11 H 2.101100 4.366968 4.197290 4.991187 2.559811 12 H 3.006953 6.595659 2.789818 5.296216 6.228739 13 H 3.364458 6.773264 2.687216 5.240213 6.638751 14 H 3.546263 6.757248 5.177529 6.840064 5.031428 15 H 3.888030 6.847716 5.645584 7.143307 4.942110 11 12 13 14 15 11 H 0.000000 12 H 4.254629 0.000000 13 H 4.819049 0.745002 0.000000 14 H 2.492332 3.687774 4.371032 0.000000 15 H 2.506397 4.306876 5.012182 0.744962 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.6302677 3.5536904 2.0147917 Leave Link 202 at Thu Jun 5 22:18:50 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.0584190622 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:18:51 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1162 LenP2D= 5929. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 940 NPtTot= 119160 NUsed= 125801 NTot= 125833 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:18:53 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:18:54 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7576 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= -250.312526681595 Leave Link 401 at Thu Jun 5 22:18:56 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125800 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764339. IEnd= 161838 IEndB= 161838 NGot= 62914560 MDV= 55865593 LenX= 55865593 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= -250.263265436668 DIIS: error= 5.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263265436668 IErMin= 1 ErrMin= 5.26D-04 ErrMax= 5.26D-04 EMaxC= 1.00D-01 BMatC= 8.49D-05 BMatP= 8.49D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.91D-04 MaxDP=1.84D-03 OVMax= 6.80D-03 Cycle 2 Pass 0 IDiag 1: E= -250.263328051200 Delta-E= -0.000062614532 Rises=F Damp=F DIIS: error= 2.10D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263328051200 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 2.10D-04 EMaxC= 1.00D-01 BMatC= 7.04D-06 BMatP= 8.49D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: 0.384D-01 0.962D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.383D-01 0.962D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.22D-05 MaxDP=1.23D-03 DE=-6.26D-05 OVMax= 4.05D-03 Cycle 3 Pass 0 IDiag 1: E= -250.263326396960 Delta-E= 0.000001654240 Rises=F Damp=F DIIS: error= 3.51D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.263328051200 IErMin= 2 ErrMin= 2.10D-04 ErrMax= 3.51D-04 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 7.04D-06 IDIUse=3 WtCom= 3.48D-01 WtEn= 6.52D-01 Coeff-Com: -0.609D-01 0.690D+00 0.371D+00 Coeff-En: 0.000D+00 0.597D+00 0.403D+00 Coeff: -0.212D-01 0.629D+00 0.392D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.69D-05 MaxDP=9.79D-04 DE= 1.65D-06 OVMax= 1.17D-03 Cycle 4 Pass 0 IDiag 1: E= -250.263332845911 Delta-E= -0.000006448951 Rises=F Damp=F DIIS: error= 7.78D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263332845911 IErMin= 4 ErrMin= 7.78D-05 ErrMax= 7.78D-05 EMaxC= 1.00D-01 BMatC= 7.27D-07 BMatP= 7.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-02-0.245D-01 0.133D+00 0.898D+00 Coeff: -0.591D-02-0.245D-01 0.133D+00 0.898D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=5.04D-04 DE=-6.45D-06 OVMax= 1.81D-03 Cycle 5 Pass 0 IDiag 1: E= -250.263333536672 Delta-E= -0.000000690761 Rises=F Damp=F DIIS: error= 4.30D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263333536672 IErMin= 5 ErrMin= 4.30D-05 ErrMax= 4.30D-05 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 7.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.189D+00-0.220D-01 0.562D+00 0.638D+00 Coeff: 0.118D-01-0.189D+00-0.220D-01 0.562D+00 0.638D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=2.95D-04 DE=-6.91D-07 OVMax= 1.06D-03 Cycle 6 Pass 0 IDiag 1: E= -250.263333746184 Delta-E= -0.000000209512 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263333746184 IErMin= 6 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 2.13D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-02-0.362D-01-0.700D-01-0.202D+00 0.152D+00 0.115D+01 Coeff: 0.537D-02-0.362D-01-0.700D-01-0.202D+00 0.152D+00 0.115D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=2.92D-04 DE=-2.10D-07 OVMax= 1.04D-03 Cycle 7 Pass 0 IDiag 1: E= -250.263333823774 Delta-E= -0.000000077591 Rises=F Damp=F DIIS: error= 4.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263333823774 IErMin= 7 ErrMin= 4.46D-06 ErrMax= 4.46D-06 EMaxC= 1.00D-01 BMatC= 4.05D-09 BMatP= 2.13D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-02 0.456D-02-0.337D-01-0.169D+00 0.197D-02 0.555D+00 Coeff-Com: 0.640D+00 Coeff: 0.132D-02 0.456D-02-0.337D-01-0.169D+00 0.197D-02 0.555D+00 Coeff: 0.640D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=5.73D-05 DE=-7.76D-08 OVMax= 2.04D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -250.263328486938 Delta-E= 0.000005336837 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263328486938 IErMin= 1 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 9.39D-08 BMatP= 9.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.35D-06 MaxDP=5.73D-05 DE= 5.34D-06 OVMax= 8.58D-05 Cycle 9 Pass 1 IDiag 1: E= -250.263328534669 Delta-E= -0.000000047731 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263328534669 IErMin= 2 ErrMin= 5.08D-06 ErrMax= 5.08D-06 EMaxC= 1.00D-01 BMatC= 4.76D-09 BMatP= 9.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01 0.984D+00 Coeff: 0.157D-01 0.984D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.66D-06 MaxDP=2.93D-05 DE=-4.77D-08 OVMax= 5.24D-05 Cycle 10 Pass 1 IDiag 1: E= -250.263328531826 Delta-E= 0.000000002844 Rises=F Damp=F DIIS: error= 9.90D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.263328534669 IErMin= 2 ErrMin= 5.08D-06 ErrMax= 9.90D-06 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 4.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-01 0.667D+00 0.372D+00 Coeff: -0.391D-01 0.667D+00 0.372D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=9.64D-07 MaxDP=2.03D-05 DE= 2.84D-09 OVMax= 3.51D-05 Cycle 11 Pass 1 IDiag 1: E= -250.263328536398 Delta-E= -0.000000004572 Rises=F Damp=F DIIS: error= 6.08D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263328536398 IErMin= 4 ErrMin= 6.08D-07 ErrMax= 6.08D-07 EMaxC= 1.00D-01 BMatC= 1.43D-10 BMatP= 4.76D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.164D-01 0.240D+00 0.156D+00 0.621D+00 Coeff: -0.164D-01 0.240D+00 0.156D+00 0.621D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=2.92D-06 DE=-4.57D-09 OVMax= 4.39D-06 Cycle 12 Pass 1 IDiag 1: E= -250.263328536446 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 3.38D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263328536446 IErMin= 5 ErrMin= 3.38D-07 ErrMax= 3.38D-07 EMaxC= 1.00D-01 BMatC= 2.67D-11 BMatP= 1.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02-0.310D-02 0.714D-02 0.279D+00 0.718D+00 Coeff: -0.108D-02-0.310D-02 0.714D-02 0.279D+00 0.718D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=6.87D-08 MaxDP=1.62D-06 DE=-4.82D-11 OVMax= 3.89D-06 Cycle 13 Pass 1 IDiag 1: E= -250.263328536458 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263328536458 IErMin= 6 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 7.47D-12 BMatP= 2.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.292D-02-0.484D-01-0.266D-01 0.237D-01 0.388D+00 0.660D+00 Coeff: 0.292D-02-0.484D-01-0.266D-01 0.237D-01 0.388D+00 0.660D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.15D-08 MaxDP=9.02D-07 DE=-1.24D-11 OVMax= 2.42D-06 Cycle 14 Pass 1 IDiag 1: E= -250.263328536462 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263328536462 IErMin= 7 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 1.95D-12 BMatP= 7.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-02-0.263D-01-0.161D-01-0.583D-01 0.353D-01 0.352D+00 Coeff-Com: 0.711D+00 Coeff: 0.173D-02-0.263D-01-0.161D-01-0.583D-01 0.353D-01 0.352D+00 Coeff: 0.711D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=5.79D-07 DE=-4.09D-12 OVMax= 2.08D-06 Cycle 15 Pass 1 IDiag 1: E= -250.263328536465 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.263328536465 IErMin= 8 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 9.61D-13 BMatP= 1.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-03-0.430D-03-0.142D-02-0.530D-01-0.116D+00 0.789D-02 Coeff-Com: 0.510D+00 0.653D+00 Coeff: 0.258D-03-0.430D-03-0.142D-02-0.530D-01-0.116D+00 0.789D-02 Coeff: 0.510D+00 0.653D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=4.00D-07 DE=-2.22D-12 OVMax= 1.22D-06 Cycle 16 Pass 1 IDiag 1: E= -250.263328536464 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.62D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -250.263328536465 IErMin= 9 ErrMin= 3.62D-08 ErrMax= 3.62D-08 EMaxC= 1.00D-01 BMatC= 6.65D-14 BMatP= 9.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-03 0.549D-02 0.323D-02 0.740D-02-0.155D-01-0.798D-01 Coeff-Com: -0.110D+00 0.823D-01 0.111D+01 Coeff: -0.352D-03 0.549D-02 0.323D-02 0.740D-02-0.155D-01-0.798D-01 Coeff: -0.110D+00 0.823D-01 0.111D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=2.16D-07 DE= 5.12D-13 OVMax= 7.68D-07 Cycle 17 Pass 1 IDiag 1: E= -250.263328536465 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.80D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.263328536465 IErMin=10 ErrMin= 1.80D-08 ErrMax= 1.80D-08 EMaxC= 1.00D-01 BMatC= 1.39D-14 BMatP= 6.65D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.947D-07-0.644D-03-0.168D-03 0.754D-02 0.206D-01 0.308D-02 Coeff-Com: -0.623D-01-0.134D+00-0.103D+00 0.127D+01 Coeff: 0.947D-07-0.644D-03-0.168D-03 0.754D-02 0.206D-01 0.308D-02 Coeff: -0.623D-01-0.134D+00-0.103D+00 0.127D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=5.23D-09 MaxDP=1.15D-07 DE=-8.53D-13 OVMax= 2.72D-07 SCF Done: E(UB+HF-LYP) = -250.263328536 A.U. after 17 cycles Convg = 0.5235D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487121293879D+02 PE=-1.023619139430D+03 EE= 2.975852624432D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:19:22 2008, MaxMem= 62914560 cpu: 48.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1162 LenP2D= 5929. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:19:23 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:19:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:19:40 2008, MaxMem= 62914560 cpu: 10.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.71247072D+00 7.15884764D-03 7.02677297D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220749 -0.000732371 0.000080369 2 6 -0.000188735 -0.000546823 -0.000049994 3 6 0.000027151 0.000021024 -0.000358062 4 6 0.000251661 0.000504170 -0.000031424 5 6 -0.000164682 0.000703221 0.000183092 6 7 -0.000217116 0.000325690 0.000493096 7 1 -0.000004080 -0.000000172 0.000054332 8 1 -0.000100488 0.000593953 -0.000000187 9 1 0.000047564 0.000014059 -0.000050826 10 1 -0.000053220 -0.000025555 -0.000041646 11 1 -0.000000030 -0.000836419 -0.000220393 12 1 0.000070909 0.000117851 -0.000050123 13 1 0.000038131 -0.000110846 0.000017496 14 1 0.000144923 -0.000088928 -0.000116789 15 1 -0.000072738 0.000061146 0.000091057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836419 RMS 0.000280782 Leave Link 716 at Thu Jun 5 22:19:47 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000293872 RMS 0.000127539 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.47D+00 RLast= 6.28D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00264 0.00305 0.00750 0.00953 0.01045 Eigenvalues --- 0.01569 0.01636 0.01655 0.01725 0.01769 Eigenvalues --- 0.01954 0.02285 0.04920 0.06013 0.07020 Eigenvalues --- 0.07457 0.15400 0.15688 0.15836 0.15993 Eigenvalues --- 0.15996 0.16000 0.16190 0.20190 0.21659 Eigenvalues --- 0.22538 0.35234 0.35267 0.35352 0.35355 Eigenvalues --- 0.35385 0.38487 0.38492 0.39728 0.40506 Eigenvalues --- 0.43802 0.45740 0.56081 0.578421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.55213705D-05. Quartic linear search produced a step of 0.92744. Iteration 1 RMS(Cart)= 0.00892507 RMS(Int)= 0.00010760 Iteration 2 RMS(Cart)= 0.00008859 RMS(Int)= 0.00006183 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67871 -0.00022 0.00199 -0.00206 -0.00008 2.67863 R2 2.51308 -0.00018 -0.00224 0.00056 -0.00169 2.51139 R3 2.05122 0.00008 0.00056 0.00012 0.00067 2.05189 R4 6.20341 0.00005 0.00402 0.00089 0.00486 6.20826 R5 2.66562 0.00000 0.00047 -0.00012 0.00036 2.66598 R6 2.05100 -0.00006 -0.00001 -0.00033 -0.00035 2.05065 R7 2.66535 0.00000 0.00065 -0.00019 0.00047 2.66582 R8 2.05294 0.00005 0.00011 0.00024 0.00035 2.05329 R9 2.67938 -0.00027 0.00159 -0.00202 -0.00042 2.67897 R10 2.05103 -0.00007 0.00000 -0.00036 -0.00036 2.05067 R11 2.51236 -0.00017 -0.00265 0.00080 -0.00188 2.51048 R12 2.05269 0.00010 0.00056 0.00026 0.00082 2.05351 R13 6.30480 -0.00011 0.00460 0.00153 0.00611 6.31091 R14 5.68232 -0.00004 -0.00264 -0.00028 -0.00287 5.67945 R15 6.70147 0.00017 0.00227 0.01071 0.01302 6.71449 R16 1.40785 0.00001 0.00023 -0.00007 0.00016 1.40801 R17 1.40777 0.00000 0.00014 -0.00006 0.00008 1.40786 A1 1.99633 -0.00005 0.00295 -0.00217 0.00073 1.99706 A2 2.18358 -0.00001 -0.00058 0.00060 0.00003 2.18361 A3 2.10293 0.00007 -0.00205 0.00176 -0.00046 2.10247 A4 0.94552 0.00009 -0.00011 0.00186 0.00193 0.94746 A5 2.07610 -0.00012 -0.00250 0.00034 -0.00222 2.07388 A6 2.06735 0.00003 0.00236 -0.00101 0.00131 2.06866 A7 2.13952 0.00009 0.00037 0.00077 0.00110 2.14062 A8 2.11330 0.00015 0.00151 0.00089 0.00241 2.11571 A9 2.08504 -0.00007 -0.00069 -0.00040 -0.00109 2.08395 A10 2.08485 -0.00008 -0.00082 -0.00049 -0.00132 2.08353 A11 2.07635 -0.00017 -0.00257 0.00005 -0.00255 2.07380 A12 2.13971 0.00010 0.00017 0.00077 0.00089 2.14061 A13 2.06688 0.00008 0.00261 -0.00071 0.00186 2.06874 A14 1.99595 0.00002 0.00321 -0.00194 0.00122 1.99717 A15 2.18314 0.00008 0.00022 0.00054 0.00072 2.18385 A16 2.10364 -0.00009 -0.00311 0.00178 -0.00152 2.10212 A17 0.57070 -0.00024 -0.00327 -0.00276 -0.00591 0.56479 A18 2.30812 0.00017 -0.00239 0.00293 0.00056 2.30868 A19 2.75189 -0.00007 0.00135 0.00044 0.00180 2.75368 A20 2.40854 -0.00024 -0.00080 -0.00333 -0.00415 2.40439 A21 1.18536 -0.00014 -0.00183 0.00003 -0.00174 1.18363 A22 1.59216 0.00000 0.00102 0.00121 0.00229 1.59445 A23 1.96548 -0.00003 -0.00112 -0.00156 -0.00274 1.96275 A24 1.64440 -0.00006 -0.00008 -0.00012 -0.00020 1.64419 A25 1.95610 -0.00009 -0.00085 -0.00141 -0.00226 1.95384 A26 3.13292 0.00012 0.00446 0.00322 0.00764 3.14056 A27 3.09706 0.00020 0.00506 0.00540 0.01068 3.10773 D1 -0.01606 0.00017 0.00879 0.00534 0.01414 -0.00192 D2 -3.13618 0.00001 -0.00084 0.00005 -0.00077 -3.13695 D3 3.09731 0.00028 0.01943 0.01293 0.03233 3.12963 D4 -0.02281 0.00012 0.00979 0.00764 0.01741 -0.00539 D5 2.68273 0.00009 -0.00218 -0.01130 -0.01351 2.66922 D6 -0.44243 0.00000 -0.00917 -0.01477 -0.02394 -0.46638 D7 0.00405 -0.00009 -0.00846 -0.00350 -0.01204 -0.00799 D8 -3.13253 -0.00010 -0.00733 -0.01015 -0.01758 3.13308 D9 -3.11075 -0.00019 -0.01858 -0.01069 -0.02930 -3.14005 D10 0.03585 -0.00020 -0.01745 -0.01734 -0.03484 0.00101 D11 -0.41214 -0.00022 -0.02283 -0.02518 -0.04799 -0.46013 D12 0.01038 -0.00010 -0.00300 -0.00341 -0.00638 0.00401 D13 -3.13271 -0.00008 -0.00428 -0.00212 -0.00637 -3.13908 D14 3.12956 0.00006 0.00709 0.00209 0.00919 3.13875 D15 -0.01353 0.00008 0.00581 0.00338 0.00919 -0.00434 D16 0.00789 -0.00006 -0.00475 -0.00094 -0.00566 0.00223 D17 3.12557 0.00010 0.00383 0.00497 0.00878 3.13435 D18 -3.13221 -0.00008 -0.00347 -0.00223 -0.00566 -3.13787 D19 -0.01453 0.00008 0.00511 0.00368 0.00878 -0.00575 D20 -0.01873 0.00014 0.00580 0.00303 0.00877 -0.00997 D21 3.09009 0.00029 0.01530 0.01624 0.03146 3.12155 D22 -3.13742 -0.00001 -0.00238 -0.00266 -0.00506 3.14070 D23 -0.02860 0.00014 0.00712 0.01056 0.01763 -0.01097 D24 2.52682 0.00013 0.00623 0.00127 0.00755 2.53437 D25 -0.59805 0.00000 -0.00357 -0.00650 -0.01004 -0.60810 D26 0.01367 -0.00007 0.00107 -0.00076 0.00038 0.01406 D27 -3.13276 -0.00005 -0.00587 -0.00200 -0.00785 -3.14061 D28 -3.09679 -0.00022 -0.00804 -0.01329 -0.02119 -3.11798 D29 0.03997 -0.00019 -0.01497 -0.01453 -0.02943 0.01054 D30 -0.53511 -0.00029 -0.01439 -0.02077 -0.03528 -0.57039 D31 2.65646 -0.00002 -0.00354 -0.01490 -0.01839 2.63807 D32 2.65361 0.00000 -0.01012 -0.01888 -0.02902 2.62459 D33 2.48078 0.00005 -0.00220 0.00113 -0.00101 2.47977 D34 2.48269 0.00005 -0.00598 -0.00696 -0.01298 2.46972 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.044038 0.001800 NO RMS Displacement 0.008935 0.001200 NO Predicted change in Energy=-4.329204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:19:48 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.305898 0.053819 -0.425025 2 6 0 0.107514 0.053254 0.978495 3 6 0 1.234927 -0.001997 1.824764 4 6 0 2.542748 -0.051259 1.298241 5 6 0 2.713689 -0.041767 -0.109031 6 7 0 1.579857 0.002532 -0.799931 7 1 0 1.093581 -0.005292 2.902081 8 1 0 -0.485722 0.082965 -1.167644 9 1 0 -0.908374 0.089204 1.358288 10 1 0 3.426150 -0.087597 1.927421 11 1 0 3.671148 -0.058478 -0.622687 12 1 0 0.731531 0.059001 -3.682604 13 1 0 0.061962 -0.250268 -3.788355 14 1 0 4.353928 -0.111691 -3.017225 15 1 0 4.928116 0.290958 -2.765798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417471 0.000000 3 C 2.434700 1.410774 0.000000 4 C 2.825630 2.458358 1.410691 0.000000 5 C 2.430318 2.825577 2.434724 1.417647 0.000000 6 N 1.328968 2.309365 2.647268 2.309194 1.328488 7 H 3.419586 2.162392 1.086554 2.162059 3.419484 8 H 1.085815 2.226820 3.452877 3.907715 3.372306 9 H 2.157757 1.085157 2.195372 3.454501 3.910181 10 H 3.910240 3.454511 2.195296 1.085167 2.157971 11 H 3.372920 3.908421 3.453750 2.227847 1.086670 12 H 3.285271 4.702687 5.530663 5.301082 4.087729 13 H 3.385847 4.776720 5.739738 5.662804 4.540104 14 H 4.809724 5.833096 5.760648 4.680520 3.339591 15 H 5.186555 6.108554 5.899045 4.724776 3.474594 6 7 8 9 10 6 N 0.000000 7 H 3.733821 0.000000 8 H 2.099595 4.366309 0.000000 9 H 3.294953 2.529832 2.561056 0.000000 10 H 3.294749 2.529351 4.991119 4.375303 0.000000 11 H 2.099676 4.366998 4.194825 4.991803 2.562015 12 H 3.005436 6.594944 2.794154 5.301018 6.225339 13 H 3.361337 6.773933 2.697985 5.248307 6.634328 14 H 3.553155 6.758651 5.184694 6.846700 5.030991 15 H 3.893412 6.849546 5.648628 7.149364 4.942217 11 12 13 14 15 11 H 0.000000 12 H 4.244790 0.000000 13 H 4.804629 0.745085 0.000000 14 H 2.490548 3.686954 4.362891 0.000000 15 H 2.508983 4.301821 5.001799 0.745005 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.6328969 3.5525260 2.0147162 Leave Link 202 at Thu Jun 5 22:19:53 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.0882254975 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:19:54 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1162 LenP2D= 5929. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 940 NPtTot= 119160 NUsed= 125801 NTot= 125833 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:19:56 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:19:57 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.312526396854 Leave Link 401 at Thu Jun 5 22:19:59 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125800 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764339. IEnd= 161838 IEndB= 161838 NGot= 62914560 MDV= 55865593 LenX= 55865593 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= -250.263215715867 DIIS: error= 7.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263215715867 IErMin= 1 ErrMin= 7.68D-04 ErrMax= 7.68D-04 EMaxC= 1.00D-01 BMatC= 2.02D-04 BMatP= 2.02D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.89D-04 MaxDP=3.07D-03 OVMax= 1.25D-02 Cycle 2 Pass 0 IDiag 1: E= -250.263375648014 Delta-E= -0.000159932146 Rises=F Damp=F DIIS: error= 2.62D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263375648014 IErMin= 2 ErrMin= 2.62D-04 ErrMax= 2.62D-04 EMaxC= 1.00D-01 BMatC= 4.52D-06 BMatP= 2.02D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.62D-03 Coeff-Com: -0.738D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.736D-01 0.107D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=8.61D-05 MaxDP=1.98D-03 DE=-1.60D-04 OVMax= 7.32D-03 Cycle 3 Pass 0 IDiag 1: E= -250.263384086705 Delta-E= -0.000008438692 Rises=F Damp=F DIIS: error= 2.26D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263384086705 IErMin= 3 ErrMin= 2.26D-04 ErrMax= 2.26D-04 EMaxC= 1.00D-01 BMatC= 6.65D-06 BMatP= 4.52D-06 IDIUse=3 WtCom= 3.99D-01 WtEn= 6.01D-01 Coeff-Com: -0.576D-01 0.656D+00 0.402D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.230D-01 0.262D+00 0.761D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.89D-05 MaxDP=1.03D-03 DE=-8.44D-06 OVMax= 2.82D-03 Cycle 4 Pass 0 IDiag 1: E= -250.263384357821 Delta-E= -0.000000271115 Rises=F Damp=F DIIS: error= 3.08D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263384357821 IErMin= 3 ErrMin= 2.26D-04 ErrMax= 3.08D-04 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 4.52D-06 IDIUse=3 WtCom= 3.63D-01 WtEn= 6.37D-01 Coeff-Com: 0.109D-01-0.198D+00 0.645D+00 0.542D+00 Coeff-En: 0.000D+00 0.000D+00 0.478D+00 0.522D+00 Coeff: 0.396D-02-0.718D-01 0.539D+00 0.529D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=7.02D-04 DE=-2.71D-07 OVMax= 2.16D-03 Cycle 5 Pass 0 IDiag 1: E= -250.263388264586 Delta-E= -0.000003906765 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263388264586 IErMin= 5 ErrMin= 7.70D-05 ErrMax= 7.70D-05 EMaxC= 1.00D-01 BMatC= 9.22D-07 BMatP= 4.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.139D-01-0.183D+00-0.120D-02 0.290D+00 0.881D+00 Coeff: 0.139D-01-0.183D+00-0.120D-02 0.290D+00 0.881D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=6.51D-04 DE=-3.91D-06 OVMax= 2.37D-03 Cycle 6 Pass 0 IDiag 1: E= -250.263389067742 Delta-E= -0.000000803156 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263389067742 IErMin= 6 ErrMin= 2.37D-05 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 6.38D-08 BMatP= 9.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-02-0.406D-01-0.262D+00-0.271D-01 0.568D+00 0.757D+00 Coeff: 0.483D-02-0.406D-01-0.262D+00-0.271D-01 0.568D+00 0.757D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=3.47D-04 DE=-8.03D-07 OVMax= 1.26D-03 Cycle 7 Pass 0 IDiag 1: E= -250.263389179912 Delta-E= -0.000000112170 Rises=F Damp=F DIIS: error= 6.15D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263389179912 IErMin= 7 ErrMin= 6.15D-06 ErrMax= 6.15D-06 EMaxC= 1.00D-01 BMatC= 7.92D-09 BMatP= 6.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.746D-03 0.203D-02-0.134D+00-0.492D-01 0.188D+00 0.385D+00 Coeff-Com: 0.607D+00 Coeff: 0.746D-03 0.203D-02-0.134D+00-0.492D-01 0.188D+00 0.385D+00 Coeff: 0.607D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=5.57D-05 DE=-1.12D-07 OVMax= 2.03D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -250.263383830987 Delta-E= 0.000005348926 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263383830987 IErMin= 1 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 9.61D-08 BMatP= 9.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=5.57D-05 DE= 5.35D-06 OVMax= 8.64D-05 Cycle 9 Pass 1 IDiag 1: E= -250.263383878343 Delta-E= -0.000000047357 Rises=F Damp=F DIIS: error= 7.73D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263383878343 IErMin= 2 ErrMin= 7.73D-06 ErrMax= 7.73D-06 EMaxC= 1.00D-01 BMatC= 7.45D-09 BMatP= 9.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D-01 0.941D+00 Coeff: 0.595D-01 0.941D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.84D-05 DE=-4.74D-08 OVMax= 5.92D-05 Cycle 10 Pass 1 IDiag 1: E= -250.263383873869 Delta-E= 0.000000004475 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.263383878343 IErMin= 2 ErrMin= 7.73D-06 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 7.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-01 0.662D+00 0.377D+00 Coeff: -0.393D-01 0.662D+00 0.377D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=2.02D-05 DE= 4.47D-09 OVMax= 3.86D-05 Cycle 11 Pass 1 IDiag 1: E= -250.263383880913 Delta-E= -0.000000007045 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263383880913 IErMin= 4 ErrMin= 6.69D-07 ErrMax= 6.69D-07 EMaxC= 1.00D-01 BMatC= 1.59D-10 BMatP= 7.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.254D+00 0.156D+00 0.608D+00 Coeff: -0.177D-01 0.254D+00 0.156D+00 0.608D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.28D-07 MaxDP=3.29D-06 DE=-7.04D-09 OVMax= 3.38D-06 Cycle 12 Pass 1 IDiag 1: E= -250.263383880960 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 4.72D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263383880960 IErMin= 5 ErrMin= 4.72D-07 ErrMax= 4.72D-07 EMaxC= 1.00D-01 BMatC= 2.96D-11 BMatP= 1.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-02 0.186D-01 0.128D-01 0.278D+00 0.693D+00 Coeff: -0.262D-02 0.186D-01 0.128D-01 0.278D+00 0.693D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=6.73D-08 MaxDP=1.28D-06 DE=-4.63D-11 OVMax= 3.20D-06 Cycle 13 Pass 1 IDiag 1: E= -250.263383880968 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.20D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263383880968 IErMin= 6 ErrMin= 3.20D-07 ErrMax= 3.20D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 2.96D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.266D-02-0.448D-01-0.271D-01 0.364D-01 0.447D+00 0.586D+00 Coeff: 0.266D-02-0.448D-01-0.271D-01 0.364D-01 0.447D+00 0.586D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=8.45D-07 DE=-8.81D-12 OVMax= 1.46D-06 Cycle 14 Pass 1 IDiag 1: E= -250.263383880974 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263383880974 IErMin= 7 ErrMin= 1.38D-07 ErrMax= 1.38D-07 EMaxC= 1.00D-01 BMatC= 1.84D-12 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.180D-02-0.276D-01-0.167D-01-0.459D-01 0.788D-01 0.300D+00 Coeff-Com: 0.710D+00 Coeff: 0.180D-02-0.276D-01-0.167D-01-0.459D-01 0.788D-01 0.300D+00 Coeff: 0.710D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=4.77D-07 DE=-5.29D-12 OVMax= 1.08D-06 Cycle 15 Pass 1 IDiag 1: E= -250.263383880974 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.34D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -250.263383880974 IErMin= 8 ErrMin= 7.34D-08 ErrMax= 7.34D-08 EMaxC= 1.00D-01 BMatC= 6.30D-13 BMatP= 1.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.653D-03-0.350D-03-0.416D-01-0.109D+00-0.160D-01 Coeff-Com: 0.441D+00 0.727D+00 Coeff: 0.240D-03-0.653D-03-0.350D-03-0.416D-01-0.109D+00-0.160D-01 Coeff: 0.441D+00 0.727D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.43D-08 MaxDP=3.25D-07 DE= 1.14D-13 OVMax= 8.13D-07 Cycle 16 Pass 1 IDiag 1: E= -250.263383880975 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.06D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.263383880975 IErMin= 9 ErrMin= 2.06D-08 ErrMax= 2.06D-08 EMaxC= 1.00D-01 BMatC= 4.06D-14 BMatP= 6.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-03 0.427D-02 0.256D-02 0.572D-02-0.204D-01-0.453D-01 Coeff-Com: -0.982D-01 0.170D-01 0.113D+01 Coeff: -0.273D-03 0.427D-02 0.256D-02 0.572D-02-0.204D-01-0.453D-01 Coeff: -0.982D-01 0.170D-01 0.113D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=8.21D-09 MaxDP=1.46D-07 DE=-1.19D-12 OVMax= 4.66D-07 SCF Done: E(UB+HF-LYP) = -250.263383881 A.U. after 16 cycles Convg = 0.8210D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487154743017D+02 PE=-1.023680412969D+03 EE= 2.976133292888D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:20:23 2008, MaxMem= 62914560 cpu: 44.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1162 LenP2D= 5929. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:20:25 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:20:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:20:33 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.70911758D+00 1.02234528D-02 7.00223151D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001097871 -0.000487792 -0.000123742 2 6 0.000684073 -0.000128925 -0.000272700 3 6 -0.000048765 -0.000067986 0.000437107 4 6 -0.000623289 0.000288066 -0.000371890 5 6 0.001344903 -0.000116406 0.000119616 6 7 -0.000296712 0.000741507 0.000095369 7 1 -0.000007305 0.000018713 -0.000030007 8 1 0.000000396 0.000096710 0.000190734 9 1 -0.000026910 0.000034617 -0.000022722 10 1 0.000031647 -0.000006649 -0.000027035 11 1 -0.000138548 -0.000352406 0.000040985 12 1 0.000029728 0.000108289 -0.000057634 13 1 0.000083330 -0.000092507 0.000040776 14 1 0.000163125 -0.000079185 -0.000109968 15 1 -0.000097802 0.000043954 0.000091111 ------------------------------------------------------------------- Cartesian Forces: Max 0.001344903 RMS 0.000352865 Leave Link 716 at Thu Jun 5 22:20:34 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000649747 RMS 0.000159107 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.28D+00 RLast= 1.17D-01 DXMaxT set to 3.51D-01 Eigenvalues --- 0.00219 0.00305 0.00677 0.00862 0.01043 Eigenvalues --- 0.01570 0.01636 0.01660 0.01732 0.01783 Eigenvalues --- 0.01954 0.02328 0.04878 0.06042 0.07016 Eigenvalues --- 0.07485 0.15374 0.15664 0.15834 0.15999 Eigenvalues --- 0.16000 0.16006 0.16217 0.20187 0.21682 Eigenvalues --- 0.24383 0.35246 0.35318 0.35355 0.35369 Eigenvalues --- 0.35453 0.38487 0.38495 0.39737 0.41054 Eigenvalues --- 0.43803 0.45803 0.57085 0.617381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.49409138D-05. Quartic linear search produced a step of 0.34022. Iteration 1 RMS(Cart)= 0.00518377 RMS(Int)= 0.00005057 Iteration 2 RMS(Cart)= 0.00003548 RMS(Int)= 0.00003044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67863 -0.00016 -0.00003 0.00017 0.00014 2.67878 R2 2.51139 0.00052 -0.00058 0.00086 0.00028 2.51167 R3 2.05189 -0.00013 0.00023 -0.00039 -0.00016 2.05174 R4 6.20826 0.00010 0.00165 0.00199 0.00363 6.21189 R5 2.66598 -0.00007 0.00012 -0.00025 -0.00013 2.66585 R6 2.05065 0.00002 -0.00012 0.00012 0.00000 2.05065 R7 2.66582 -0.00008 0.00016 -0.00021 -0.00005 2.66577 R8 2.05329 -0.00003 0.00012 -0.00012 0.00000 2.05329 R9 2.67897 -0.00013 -0.00014 0.00027 0.00013 2.67910 R10 2.05067 0.00001 -0.00012 0.00010 -0.00002 2.05065 R11 2.51048 0.00065 -0.00064 0.00101 0.00036 2.51084 R12 2.05351 -0.00014 0.00028 -0.00043 -0.00016 2.05335 R13 6.31091 -0.00014 0.00208 0.00222 0.00428 6.31519 R14 5.67945 -0.00009 -0.00098 -0.00200 -0.00296 5.67649 R15 6.71449 0.00020 0.00443 0.00708 0.01153 6.72602 R16 1.40801 -0.00004 0.00005 -0.00008 -0.00002 1.40798 R17 1.40786 -0.00002 0.00003 -0.00005 -0.00002 1.40783 A1 1.99706 -0.00036 0.00025 -0.00093 -0.00069 1.99637 A2 2.18361 0.00017 0.00001 0.00061 0.00062 2.18423 A3 2.10247 0.00019 -0.00016 0.00033 0.00011 2.10258 A4 0.94746 0.00026 0.00066 0.00183 0.00256 0.95002 A5 2.07388 0.00038 -0.00076 0.00137 0.00059 2.07447 A6 2.06866 -0.00022 0.00045 -0.00058 -0.00015 2.06851 A7 2.14062 -0.00016 0.00037 -0.00077 -0.00041 2.14021 A8 2.11571 -0.00015 0.00082 -0.00126 -0.00044 2.11528 A9 2.08395 0.00007 -0.00037 0.00056 0.00019 2.08414 A10 2.08353 0.00009 -0.00045 0.00069 0.00024 2.08377 A11 2.07380 0.00035 -0.00087 0.00149 0.00061 2.07441 A12 2.14061 -0.00013 0.00030 -0.00072 -0.00044 2.14017 A13 2.06874 -0.00022 0.00063 -0.00075 -0.00014 2.06860 A14 1.99717 -0.00036 0.00041 -0.00112 -0.00072 1.99644 A15 2.18385 0.00025 0.00024 0.00054 0.00077 2.18462 A16 2.10212 0.00011 -0.00052 0.00060 0.00000 2.10212 A17 0.56479 0.00007 -0.00201 -0.00149 -0.00344 0.56136 A18 2.30868 0.00015 0.00019 0.00049 0.00069 2.30936 A19 2.75368 -0.00001 0.00061 0.00126 0.00186 2.75554 A20 2.40439 -0.00013 -0.00141 -0.00198 -0.00339 2.40100 A21 1.18363 0.00001 -0.00059 -0.00023 -0.00079 1.18284 A22 1.59445 -0.00007 0.00078 0.00093 0.00176 1.59621 A23 1.96275 0.00000 -0.00093 -0.00136 -0.00234 1.96040 A24 1.64419 -0.00011 -0.00007 0.00002 -0.00004 1.64415 A25 1.95384 -0.00005 -0.00077 -0.00137 -0.00213 1.95171 A26 3.14056 -0.00001 0.00260 0.00026 0.00281 3.14337 A27 3.10773 0.00014 0.00363 0.00275 0.00648 3.11422 D1 -0.00192 0.00001 0.00481 0.00068 0.00550 0.00358 D2 -3.13695 -0.00003 -0.00026 -0.00161 -0.00186 -3.13881 D3 3.12963 0.00005 0.01100 0.00260 0.01358 -3.13997 D4 -0.00539 0.00001 0.00592 0.00031 0.00623 0.00083 D5 2.66922 0.00001 -0.00460 -0.01092 -0.01555 2.65367 D6 -0.46638 -0.00003 -0.00815 -0.01308 -0.02124 -0.48761 D7 -0.00799 0.00007 -0.00410 0.00213 -0.00201 -0.01000 D8 3.13308 -0.00006 -0.00598 -0.00652 -0.01255 3.12053 D9 -3.14005 0.00003 -0.00997 0.00030 -0.00969 3.13344 D10 0.00101 -0.00010 -0.01185 -0.00834 -0.02022 -0.01921 D11 -0.46013 -0.00003 -0.01633 -0.01361 -0.02991 -0.49004 D12 0.00401 -0.00003 -0.00217 -0.00094 -0.00311 0.00090 D13 -3.13908 -0.00003 -0.00217 -0.00150 -0.00366 3.14044 D14 3.13875 0.00001 0.00313 0.00145 0.00457 -3.13987 D15 -0.00434 0.00001 0.00313 0.00089 0.00401 -0.00033 D16 0.00223 -0.00002 -0.00193 -0.00117 -0.00308 -0.00086 D17 3.13435 0.00003 0.00299 0.00167 0.00464 3.13899 D18 -3.13787 -0.00002 -0.00193 -0.00061 -0.00253 -3.14040 D19 -0.00575 0.00004 0.00299 0.00223 0.00520 -0.00055 D20 -0.00997 0.00009 0.00298 0.00335 0.00630 -0.00366 D21 3.12155 0.00009 0.01070 0.00546 0.01613 3.13768 D22 3.14070 0.00003 -0.00172 0.00063 -0.00110 3.13960 D23 -0.01097 0.00003 0.00600 0.00275 0.00872 -0.00224 D24 2.53437 0.00001 0.00257 -0.00168 0.00092 2.53529 D25 -0.60810 -0.00001 -0.00342 -0.00464 -0.00805 -0.61614 D26 0.01406 -0.00012 0.00013 -0.00419 -0.00401 0.01005 D27 -3.14061 -0.00003 -0.00267 -0.00073 -0.00339 3.13919 D28 -3.11798 -0.00012 -0.00721 -0.00620 -0.01333 -3.13131 D29 0.01054 -0.00003 -0.01001 -0.00274 -0.01271 -0.00217 D30 -0.57039 -0.00015 -0.01200 -0.00954 -0.02160 -0.59199 D31 2.63807 -0.00007 -0.00626 -0.01492 -0.02115 2.61692 D32 2.62459 -0.00004 -0.00987 -0.01493 -0.02480 2.59980 D33 2.47977 0.00008 -0.00034 0.00138 0.00108 2.48085 D34 2.46972 0.00000 -0.00441 -0.00546 -0.00989 2.45983 Item Value Threshold Converged? Maximum Force 0.000650 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.019245 0.001800 NO RMS Displacement 0.005192 0.001200 NO Predicted change in Energy=-1.110373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:20:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.302780 0.054408 -0.423330 2 6 0 0.106535 0.048155 0.980553 3 6 0 1.235001 -0.002922 1.825565 4 6 0 2.542213 -0.046290 1.297080 5 6 0 2.711751 -0.038945 -0.110444 6 7 0 1.576599 0.005399 -0.799542 7 1 0 1.095025 -0.007033 2.903055 8 1 0 -0.489216 0.093149 -1.164988 9 1 0 -0.908786 0.083723 1.361898 10 1 0 3.426259 -0.083571 1.925280 11 1 0 3.667963 -0.065943 -0.625811 12 1 0 0.733770 0.065125 -3.682129 13 1 0 0.071015 -0.257776 -3.789943 14 1 0 4.357141 -0.115497 -3.018165 15 1 0 4.928903 0.291402 -2.768089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417547 0.000000 3 C 2.435129 1.410705 0.000000 4 C 2.825777 2.457974 1.410666 0.000000 5 C 2.430999 2.825777 2.435204 1.417718 0.000000 6 N 1.329117 2.309038 2.647252 2.308876 1.328680 7 H 3.419980 2.162446 1.086552 2.162186 3.419941 8 H 1.085732 2.227171 3.453340 3.907785 3.372788 9 H 2.157729 1.085157 2.195066 3.454055 3.910387 10 H 3.910388 3.454046 2.195008 1.085156 2.157936 11 H 3.373417 3.908605 3.454348 2.228276 1.086588 12 H 3.287192 4.704712 5.530872 5.298623 4.084136 13 H 3.388991 4.780428 5.740535 5.659448 4.534323 14 H 4.816625 5.838166 5.763866 4.681890 3.341857 15 H 5.191827 6.112832 5.901965 4.726090 3.476775 6 7 8 9 10 6 N 0.000000 7 H 3.733804 0.000000 8 H 2.099724 4.366787 0.000000 9 H 3.294707 2.529556 2.561500 0.000000 10 H 3.294513 2.529141 4.991185 4.374700 0.000000 11 H 2.099780 4.367651 4.195015 4.991995 2.562577 12 H 3.003870 6.595480 2.798656 5.304766 6.222109 13 H 3.358354 6.775521 2.706917 5.255293 6.629615 14 H 3.559258 6.761214 5.192781 6.852345 5.030429 15 H 3.898065 6.851975 5.653781 7.153917 4.942293 11 12 13 14 15 11 H 0.000000 12 H 4.238837 0.000000 13 H 4.794430 0.745073 0.000000 14 H 2.490136 3.688128 4.357380 0.000000 15 H 2.511378 4.299512 4.994482 0.744994 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.6347717 3.5497182 2.0141655 Leave Link 202 at Thu Jun 5 22:20:37 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.0740510773 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:20:39 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1162 LenP2D= 5929. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 940 NPtTot= 119160 NUsed= 125801 NTot= 125833 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:20:41 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:20:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 22:20:44 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125800 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764339. IEnd= 161838 IEndB= 161838 NGot= 62914560 MDV= 55865593 LenX= 55865593 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= -250.263359042208 DIIS: error= 3.72D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263359042208 IErMin= 1 ErrMin= 3.72D-04 ErrMax= 3.72D-04 EMaxC= 1.00D-01 BMatC= 4.89D-05 BMatP= 4.89D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.72D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=1.54D-03 OVMax= 5.97D-03 Cycle 2 Pass 1 IDiag 1: E= -250.263396861284 Delta-E= -0.000037819076 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263396861284 IErMin= 2 ErrMin= 1.41D-04 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 9.53D-07 BMatP= 4.89D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.41D-03 Coeff-Com: -0.809D-01 0.108D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.807D-01 0.108D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.06D-05 MaxDP=9.08D-04 DE=-3.78D-05 OVMax= 3.46D-03 Cycle 3 Pass 1 IDiag 1: E= -250.263398903923 Delta-E= -0.000002042640 Rises=F Damp=F DIIS: error= 9.03D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263398903923 IErMin= 3 ErrMin= 9.03D-05 ErrMax= 9.03D-05 EMaxC= 1.00D-01 BMatC= 9.00D-07 BMatP= 9.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.525D-01 0.601D+00 0.451D+00 Coeff: -0.525D-01 0.601D+00 0.451D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=2.16D-04 DE=-2.04D-06 OVMax= 8.38D-04 Cycle 4 Pass 1 IDiag 1: E= -250.263399361453 Delta-E= -0.000000457530 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263399361453 IErMin= 4 ErrMin= 6.07D-05 ErrMax= 6.07D-05 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 9.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-01-0.214D+00 0.275D+00 0.927D+00 Coeff: 0.131D-01-0.214D+00 0.275D+00 0.927D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.85D-05 MaxDP=4.50D-04 DE=-4.58D-07 OVMax= 1.71D-03 Cycle 5 Pass 1 IDiag 1: E= -250.263399765766 Delta-E= -0.000000404313 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263399765766 IErMin= 5 ErrMin= 2.83D-05 ErrMax= 2.83D-05 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-01-0.122D+00-0.751D-01 0.488D-01 0.114D+01 Coeff: 0.104D-01-0.122D+00-0.751D-01 0.488D-01 0.114D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=2.84D-04 DE=-4.04D-07 OVMax= 1.07D-03 Cycle 6 Pass 1 IDiag 1: E= -250.263399860865 Delta-E= -0.000000095098 Rises=F Damp=F DIIS: error= 8.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263399860865 IErMin= 6 ErrMin= 8.44D-06 ErrMax= 8.44D-06 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-02-0.336D-01-0.120D+00-0.193D+00 0.794D+00 0.550D+00 Coeff: 0.409D-02-0.336D-01-0.120D+00-0.193D+00 0.794D+00 0.550D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=1.00D-04 DE=-9.51D-08 OVMax= 3.82D-04 Cycle 7 Pass 1 IDiag 1: E= -250.263399875276 Delta-E= -0.000000014411 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263399875276 IErMin= 7 ErrMin= 2.47D-06 ErrMax= 2.47D-06 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.521D-04 0.649D-02-0.407D-01-0.923D-01 0.162D+00 0.241D+00 Coeff-Com: 0.724D+00 Coeff: 0.521D-04 0.649D-02-0.407D-01-0.923D-01 0.162D+00 0.241D+00 Coeff: 0.724D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.06D-06 MaxDP=2.38D-05 DE=-1.44D-08 OVMax= 9.15D-05 Cycle 8 Pass 1 IDiag 1: E= -250.263399876017 Delta-E= -0.000000000741 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.263399876017 IErMin= 8 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 4.90D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.708D-03 0.102D-01-0.423D-02-0.228D-01-0.425D-01 0.572D-01 Coeff-Com: 0.478D+00 0.525D+00 Coeff: -0.708D-03 0.102D-01-0.423D-02-0.228D-01-0.425D-01 0.572D-01 Coeff: 0.478D+00 0.525D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=4.98D-06 DE=-7.41D-10 OVMax= 2.02D-05 Cycle 9 Pass 1 IDiag 1: E= -250.263399876187 Delta-E= -0.000000000170 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.263399876187 IErMin= 9 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 9.84D-12 BMatP= 4.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-03 0.210D-02 0.301D-02 0.394D-02-0.270D-01-0.840D-02 Coeff-Com: 0.447D-01 0.142D+00 0.839D+00 Coeff: -0.192D-03 0.210D-02 0.301D-02 0.394D-02-0.270D-01-0.840D-02 Coeff: 0.447D-01 0.142D+00 0.839D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.18D-08 MaxDP=7.77D-07 DE=-1.70D-10 OVMax= 9.50D-07 Cycle 10 Pass 1 IDiag 1: E= -250.263399876191 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 8.83D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.263399876191 IErMin=10 ErrMin= 8.83D-08 ErrMax= 8.83D-08 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 9.84D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.296D-04 0.142D-03 0.147D-02 0.319D-02-0.805D-02-0.713D-02 Coeff-Com: -0.153D-01 0.232D-01 0.356D+00 0.647D+00 Coeff: -0.296D-04 0.142D-03 0.147D-02 0.319D-02-0.805D-02-0.713D-02 Coeff: -0.153D-01 0.232D-01 0.356D+00 0.647D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=2.78D-07 DE=-4.49D-12 OVMax= 4.26D-07 Cycle 11 Pass 1 IDiag 1: E= -250.263399876191 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 5.15D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -250.263399876191 IErMin=11 ErrMin= 5.15D-08 ErrMax= 5.15D-08 EMaxC= 1.00D-01 BMatC= 4.34D-13 BMatP= 1.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.287D-04-0.418D-03 0.780D-04 0.726D-03 0.216D-02-0.184D-02 Coeff-Com: -0.190D-01-0.221D-01-0.106D-01 0.349D+00 0.702D+00 Coeff: 0.287D-04-0.418D-03 0.780D-04 0.726D-03 0.216D-02-0.184D-02 Coeff: -0.190D-01-0.221D-01-0.106D-01 0.349D+00 0.702D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=7.04D-09 MaxDP=1.40D-07 DE= 4.55D-13 OVMax= 2.76D-07 SCF Done: E(UB+HF-LYP) = -250.263399876 A.U. after 11 cycles Convg = 0.7040D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487147408652D+02 PE=-1.023652241150D+03 EE= 2.976000493309D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:21:06 2008, MaxMem= 62914560 cpu: 41.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1162 LenP2D= 5929. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:21:07 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:21:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:21:15 2008, MaxMem= 62914560 cpu: 10.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.70602365D+00 1.05622245D-02 7.00130052D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000758348 -0.000382752 0.000075023 2 6 0.000467162 0.000113134 -0.000287319 3 6 -0.000007374 0.000011767 0.000268741 4 6 -0.000439048 0.000059256 -0.000332476 5 6 0.000947616 -0.000298813 0.000201560 6 7 -0.000265098 0.000675510 -0.000018898 7 1 -0.000003183 -0.000018319 -0.000041524 8 1 -0.000056073 -0.000059865 0.000166992 9 1 -0.000045254 0.000011186 -0.000034977 10 1 0.000060203 0.000000710 -0.000030462 11 1 -0.000075284 -0.000092665 0.000049175 12 1 0.000047165 0.000121818 -0.000053307 13 1 0.000067874 -0.000101386 0.000050192 14 1 0.000152950 -0.000086914 -0.000113701 15 1 -0.000093308 0.000047330 0.000100984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947616 RMS 0.000264092 Leave Link 716 at Thu Jun 5 22:21:16 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000508500 RMS 0.000121878 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 1.44D+00 RLast= 7.31D-02 DXMaxT set to 3.51D-01 Eigenvalues --- 0.00140 0.00307 0.00690 0.00977 0.01047 Eigenvalues --- 0.01579 0.01637 0.01660 0.01732 0.01818 Eigenvalues --- 0.01962 0.02356 0.04881 0.06044 0.06967 Eigenvalues --- 0.07487 0.15329 0.15640 0.15804 0.16000 Eigenvalues --- 0.16000 0.16005 0.16322 0.20166 0.21683 Eigenvalues --- 0.23078 0.35250 0.35304 0.35355 0.35382 Eigenvalues --- 0.35404 0.38487 0.38494 0.39737 0.40747 Eigenvalues --- 0.43804 0.45919 0.56827 0.588521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.45412972D-06. Quartic linear search produced a step of 0.74193. Iteration 1 RMS(Cart)= 0.00564499 RMS(Int)= 0.00007275 Iteration 2 RMS(Cart)= 0.00005794 RMS(Int)= 0.00002871 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67878 -0.00024 0.00011 -0.00042 -0.00031 2.67846 R2 2.51167 0.00040 0.00021 0.00045 0.00067 2.51233 R3 2.05174 -0.00008 -0.00012 -0.00008 -0.00020 2.05154 R4 6.21189 0.00011 0.00269 0.00124 0.00393 6.21582 R5 2.66585 -0.00002 -0.00010 -0.00004 -0.00013 2.66571 R6 2.05065 0.00003 0.00000 0.00011 0.00011 2.05076 R7 2.66577 -0.00006 -0.00003 -0.00009 -0.00013 2.66564 R8 2.05329 -0.00004 0.00000 -0.00013 -0.00013 2.05316 R9 2.67910 -0.00022 0.00010 -0.00036 -0.00026 2.67884 R10 2.05065 0.00003 -0.00002 0.00013 0.00012 2.05076 R11 2.51084 0.00051 0.00027 0.00055 0.00081 2.51166 R12 2.05335 -0.00009 -0.00012 -0.00012 -0.00023 2.05312 R13 6.31519 -0.00012 0.00318 0.00177 0.00493 6.32012 R14 5.67649 -0.00011 -0.00220 -0.00310 -0.00529 5.67120 R15 6.72602 0.00017 0.00856 0.00599 0.01456 6.74059 R16 1.40798 -0.00002 -0.00002 0.00000 -0.00002 1.40797 R17 1.40783 -0.00002 -0.00002 -0.00001 -0.00003 1.40781 A1 1.99637 -0.00024 -0.00051 -0.00023 -0.00075 1.99562 A2 2.18423 0.00008 0.00046 0.00003 0.00049 2.18473 A3 2.10258 0.00016 0.00008 0.00020 0.00025 2.10283 A4 0.95002 0.00025 0.00190 0.00188 0.00381 0.95382 A5 2.07447 0.00025 0.00044 0.00033 0.00076 2.07523 A6 2.06851 -0.00017 -0.00011 -0.00038 -0.00050 2.06801 A7 2.14021 -0.00008 -0.00031 0.00005 -0.00027 2.13994 A8 2.11528 -0.00007 -0.00032 -0.00024 -0.00056 2.11471 A9 2.08414 0.00003 0.00014 0.00012 0.00026 2.08439 A10 2.08377 0.00004 0.00018 0.00013 0.00031 2.08408 A11 2.07441 0.00023 0.00045 0.00045 0.00089 2.07531 A12 2.14017 -0.00005 -0.00032 0.00008 -0.00025 2.13992 A13 2.06860 -0.00018 -0.00010 -0.00053 -0.00064 2.06796 A14 1.99644 -0.00024 -0.00054 -0.00038 -0.00093 1.99552 A15 2.18462 0.00014 0.00057 -0.00013 0.00044 2.18506 A16 2.10212 0.00010 0.00000 0.00051 0.00047 2.10259 A17 0.56136 0.00005 -0.00255 -0.00126 -0.00378 0.55758 A18 2.30936 0.00008 0.00051 0.00010 0.00060 2.30997 A19 2.75554 0.00003 0.00138 0.00139 0.00274 2.75828 A20 2.40100 -0.00010 -0.00252 -0.00177 -0.00428 2.39672 A21 1.18284 0.00001 -0.00059 -0.00027 -0.00084 1.18199 A22 1.59621 -0.00007 0.00131 0.00091 0.00232 1.59853 A23 1.96040 -0.00002 -0.00174 -0.00150 -0.00333 1.95708 A24 1.64415 -0.00011 -0.00003 -0.00005 -0.00007 1.64408 A25 1.95171 -0.00006 -0.00158 -0.00137 -0.00296 1.94875 A26 3.14337 -0.00007 0.00209 -0.00125 0.00080 3.14417 A27 3.11422 0.00006 0.00481 0.00080 0.00571 3.11993 D1 0.00358 -0.00005 0.00408 -0.00202 0.00208 0.00565 D2 -3.13881 -0.00002 -0.00138 -0.00063 -0.00199 -3.14079 D3 -3.13997 -0.00003 0.01008 -0.00173 0.00833 -3.13164 D4 0.00083 0.00000 0.00462 -0.00034 0.00427 0.00510 D5 2.65367 -0.00003 -0.01154 -0.01277 -0.02436 2.62931 D6 -0.48761 -0.00004 -0.01576 -0.01215 -0.02793 -0.51555 D7 -0.01000 0.00011 -0.00149 0.00427 0.00274 -0.00726 D8 3.12053 -0.00002 -0.00931 -0.00296 -0.01233 3.10820 D9 3.13344 0.00009 -0.00719 0.00400 -0.00319 3.13025 D10 -0.01921 -0.00005 -0.01500 -0.00323 -0.01827 -0.03747 D11 -0.49004 0.00002 -0.02219 -0.01071 -0.03288 -0.52292 D12 0.00090 0.00000 -0.00230 -0.00030 -0.00260 -0.00170 D13 3.14044 0.00002 -0.00272 0.00163 -0.00109 3.13935 D14 -3.13987 -0.00003 0.00339 -0.00175 0.00164 -3.13823 D15 -0.00033 -0.00001 0.00298 0.00018 0.00315 0.00282 D16 -0.00086 0.00001 -0.00229 0.00116 -0.00113 -0.00199 D17 3.13899 0.00001 0.00344 0.00108 0.00451 -3.13968 D18 -3.14040 -0.00001 -0.00187 -0.00077 -0.00264 3.14014 D19 -0.00055 -0.00001 0.00386 -0.00085 0.00300 0.00245 D20 -0.00366 0.00003 0.00468 0.00039 0.00504 0.00137 D21 3.13768 -0.00001 0.01197 0.00015 0.01207 -3.13344 D22 3.13960 0.00003 -0.00082 0.00046 -0.00037 3.13923 D23 -0.00224 -0.00001 0.00647 0.00022 0.00666 0.00442 D24 2.53529 -0.00005 0.00068 -0.00482 -0.00412 2.53117 D25 -0.61614 -0.00002 -0.00597 -0.00442 -0.01039 -0.62653 D26 0.01005 -0.00010 -0.00298 -0.00344 -0.00637 0.00368 D27 3.13919 -0.00002 -0.00251 0.00126 -0.00125 3.13794 D28 -3.13131 -0.00006 -0.00989 -0.00321 -0.01303 3.13884 D29 -0.00217 0.00002 -0.00943 0.00148 -0.00792 -0.01009 D30 -0.59199 -0.00006 -0.01603 -0.00533 -0.02142 -0.61341 D31 2.61692 -0.00007 -0.01569 -0.01595 -0.03160 2.58531 D32 2.59980 -0.00005 -0.01840 -0.01411 -0.03247 2.56732 D33 2.48085 0.00008 0.00080 0.00071 0.00155 2.48240 D34 2.45983 -0.00002 -0.00734 -0.00370 -0.01104 2.44879 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.023293 0.001800 NO RMS Displacement 0.005661 0.001200 NO Predicted change in Energy=-7.774138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:21:18 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.298543 0.055756 -0.421072 2 6 0 0.105428 0.045801 0.983058 3 6 0 1.235230 -0.002892 1.826305 4 6 0 2.541362 -0.043463 1.295117 5 6 0 2.709136 -0.037162 -0.112488 6 7 0 1.572227 0.009697 -0.799352 7 1 0 1.097138 -0.008755 2.903960 8 1 0 -0.494482 0.100526 -1.161138 9 1 0 -0.909279 0.080702 1.366257 10 1 0 3.426541 -0.083002 1.921687 11 1 0 3.664053 -0.072963 -0.629457 12 1 0 0.736472 0.072407 -3.681017 13 1 0 0.083341 -0.268719 -3.791346 14 1 0 4.361307 -0.118235 -3.019239 15 1 0 4.929936 0.293686 -2.770286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417382 0.000000 3 C 2.435472 1.410635 0.000000 4 C 2.825843 2.457464 1.410599 0.000000 5 C 2.432040 2.826022 2.435670 1.417582 0.000000 6 N 1.329470 2.308633 2.647224 2.308429 1.329112 7 H 3.420198 2.162483 1.086483 2.162259 3.420278 8 H 1.085629 2.227209 3.453609 3.907719 3.373691 9 H 2.157313 1.085214 2.194893 3.453608 3.910691 10 H 3.910518 3.453609 2.194849 1.085217 2.157461 11 H 3.374411 3.908724 3.454686 2.228293 1.086465 12 H 3.289270 4.706646 5.530372 5.294616 4.078947 13 H 3.392690 4.784803 5.740689 5.653735 4.525750 14 H 4.825640 5.844467 5.767578 4.683104 3.344465 15 H 5.198578 6.117590 5.904867 4.727203 3.479268 6 7 8 9 10 6 N 0.000000 7 H 3.733707 0.000000 8 H 2.100101 4.366946 0.000000 9 H 3.294355 2.529476 2.561284 0.000000 10 H 3.294104 2.529129 4.991184 4.374317 0.000000 11 H 2.100340 4.367861 4.195973 4.992179 2.562196 12 H 3.001069 6.595346 2.804608 5.308817 6.216986 13 H 3.353555 6.776614 2.718127 5.263863 6.621950 14 H 3.566964 6.763955 5.203757 6.859390 5.028696 15 H 3.903772 6.854114 5.661358 7.159105 4.941326 11 12 13 14 15 11 H 0.000000 12 H 4.231297 0.000000 13 H 4.780937 0.745063 0.000000 14 H 2.489834 3.689678 4.349688 0.000000 15 H 2.513969 4.296921 4.984811 0.744980 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.6369897 3.5466708 2.0137286 Leave Link 202 at Thu Jun 5 22:21:20 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.0605325305 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:21:21 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1162 LenP2D= 5929. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 940 NPtTot= 119160 NUsed= 125801 NTot= 125833 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:21:23 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:21:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.312402652767 Leave Link 401 at Thu Jun 5 22:21:26 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125800 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764339. IEnd= 161838 IEndB= 161838 NGot= 62914560 MDV= 55865593 LenX= 55865593 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= -250.263389462745 DIIS: error= 2.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263389462745 IErMin= 1 ErrMin= 2.58D-04 ErrMax= 2.58D-04 EMaxC= 1.00D-01 BMatC= 3.69D-05 BMatP= 3.69D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.10D-04 MaxDP=1.15D-03 OVMax= 4.06D-03 Cycle 2 Pass 0 IDiag 1: E= -250.263414738022 Delta-E= -0.000025275278 Rises=F Damp=F DIIS: error= 9.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263414738022 IErMin= 2 ErrMin= 9.60D-05 ErrMax= 9.60D-05 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 3.69D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-01 0.105D+01 Coeff: -0.517D-01 0.105D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.14D-05 MaxDP=6.00D-04 DE=-2.53D-05 OVMax= 2.34D-03 Cycle 3 Pass 0 IDiag 1: E= -250.263415304458 Delta-E= -0.000000566436 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263415304458 IErMin= 2 ErrMin= 9.60D-05 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 1.06D-06 IDIUse=3 WtCom= 4.55D-01 WtEn= 5.45D-01 Coeff-Com: -0.551D-01 0.687D+00 0.368D+00 Coeff-En: 0.000D+00 0.510D-01 0.949D+00 Coeff: -0.251D-01 0.340D+00 0.685D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.38D-05 MaxDP=5.90D-04 DE=-5.66D-07 OVMax= 9.59D-04 Cycle 4 Pass 0 IDiag 1: E= -250.263415275503 Delta-E= 0.000000028954 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -250.263415304458 IErMin= 2 ErrMin= 9.60D-05 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 3.35D-06 BMatP= 1.06D-06 IDIUse=3 WtCom= 4.37D-01 WtEn= 5.63D-01 Coeff-Com: 0.153D-03-0.707D-01 0.553D+00 0.518D+00 Coeff-En: 0.000D+00 0.000D+00 0.507D+00 0.493D+00 Coeff: 0.670D-04-0.309D-01 0.527D+00 0.504D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.47D-05 MaxDP=3.31D-04 DE= 2.90D-08 OVMax= 7.27D-04 Cycle 5 Pass 0 IDiag 1: E= -250.263416286179 Delta-E= -0.000001010675 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263416286179 IErMin= 5 ErrMin= 2.42D-05 ErrMax= 2.42D-05 EMaxC= 1.00D-01 BMatC= 3.49D-08 BMatP= 1.06D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.864D-02-0.136D+00 0.114D+00 0.211D+00 0.802D+00 Coeff: 0.864D-02-0.136D+00 0.114D+00 0.211D+00 0.802D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=7.23D-06 MaxDP=1.79D-04 DE=-1.01D-06 OVMax= 6.52D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.263410868484 Delta-E= 0.000005417695 Rises=F Damp=F DIIS: error= 1.88D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263410868484 IErMin= 1 ErrMin= 1.88D-05 ErrMax= 1.88D-05 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=7.23D-06 MaxDP=1.79D-04 DE= 5.42D-06 OVMax= 3.03D-04 Cycle 7 Pass 1 IDiag 1: E= -250.263410929208 Delta-E= -0.000000060724 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263410929208 IErMin= 2 ErrMin= 1.14D-05 ErrMax= 1.14D-05 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 1.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D+00 0.795D+00 Coeff: 0.205D+00 0.795D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=5.68D-05 DE=-6.07D-08 OVMax= 1.58D-04 Cycle 8 Pass 1 IDiag 1: E= -250.263410930420 Delta-E= -0.000000001212 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263410930420 IErMin= 2 ErrMin= 1.14D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 3.27D-08 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.372D-01 0.552D+00 0.485D+00 Coeff: -0.372D-01 0.552D+00 0.485D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.67D-06 MaxDP=3.32D-05 DE=-1.21D-09 OVMax= 9.30D-05 Cycle 9 Pass 1 IDiag 1: E= -250.263410941798 Delta-E= -0.000000011377 Rises=F Damp=F DIIS: error= 3.32D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263410941798 IErMin= 4 ErrMin= 3.32D-06 ErrMax= 3.32D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 2.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.300D-01 0.283D+00 0.267D+00 0.481D+00 Coeff: -0.300D-01 0.283D+00 0.267D+00 0.481D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=5.12D-07 MaxDP=1.12D-05 DE=-1.14D-08 OVMax= 4.02D-05 Cycle 10 Pass 1 IDiag 1: E= -250.263410942632 Delta-E= -0.000000000834 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263410942632 IErMin= 5 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01-0.182D+00-0.156D+00 0.227D+00 0.110D+01 Coeff: 0.101D-01-0.182D+00-0.156D+00 0.227D+00 0.110D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=9.72D-07 MaxDP=2.50D-05 DE=-8.34D-10 OVMax= 8.85D-05 Cycle 11 Pass 1 IDiag 1: E= -250.263410943479 Delta-E= -0.000000000848 Rises=F Damp=F DIIS: error= 9.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263410943479 IErMin= 6 ErrMin= 9.42D-07 ErrMax= 9.42D-07 EMaxC= 1.00D-01 BMatC= 4.95D-11 BMatP= 2.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-01-0.149D+00-0.133D+00-0.187D-01 0.467D+00 0.823D+00 Coeff: 0.107D-01-0.149D+00-0.133D+00-0.187D-01 0.467D+00 0.823D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.56D-07 MaxDP=1.17D-05 DE=-8.48D-10 OVMax= 4.11D-05 Cycle 12 Pass 1 IDiag 1: E= -250.263410943614 Delta-E= -0.000000000134 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263410943614 IErMin= 7 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 4.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D-02-0.565D-01-0.509D-01-0.449D-01 0.914D-01 0.497D+00 Coeff-Com: 0.559D+00 Coeff: 0.475D-02-0.565D-01-0.509D-01-0.449D-01 0.914D-01 0.497D+00 Coeff: 0.559D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.54D-06 DE=-1.34D-10 OVMax= 9.00D-06 Cycle 13 Pass 1 IDiag 1: E= -250.263410943626 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.263410943626 IErMin= 8 ErrMin= 1.43D-07 ErrMax= 1.43D-07 EMaxC= 1.00D-01 BMatC= 3.69D-12 BMatP= 1.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-03-0.105D-02-0.397D-03-0.238D-01-0.547D-01 0.120D+00 Coeff-Com: 0.358D+00 0.601D+00 Coeff: 0.421D-03-0.105D-02-0.397D-03-0.238D-01-0.547D-01 0.120D+00 Coeff: 0.358D+00 0.601D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.04D-08 MaxDP=9.72D-07 DE=-1.21D-11 OVMax= 3.32D-06 Cycle 14 Pass 1 IDiag 1: E= -250.263410943629 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.263410943629 IErMin= 9 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 3.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-03 0.595D-02 0.585D-02 0.858D-03-0.234D-01-0.278D-01 Coeff-Com: 0.143D-01 0.114D+00 0.911D+00 Coeff: -0.438D-03 0.595D-02 0.585D-02 0.858D-03-0.234D-01-0.278D-01 Coeff: 0.143D-01 0.114D+00 0.911D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=8.74D-09 MaxDP=1.99D-07 DE=-2.67D-12 OVMax= 5.73D-07 SCF Done: E(UB+HF-LYP) = -250.263410944 A.U. after 14 cycles Convg = 0.8736D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487139978518D+02 PE=-1.023625746281D+03 EE= 2.975878049548D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:21:48 2008, MaxMem= 62914560 cpu: 41.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1162 LenP2D= 5929. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:21:50 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:21:51 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:21:57 2008, MaxMem= 62914560 cpu: 10.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.70187609D+00 9.30158276D-03 7.00247741D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156385 -0.000165735 0.000094509 2 6 0.000128443 0.000236576 -0.000126190 3 6 0.000012812 -0.000036858 0.000072394 4 6 -0.000132703 -0.000080873 -0.000106722 5 6 0.000286779 -0.000356002 0.000092562 6 7 -0.000198720 0.000404393 -0.000087139 7 1 -0.000002679 -0.000001789 -0.000010623 8 1 -0.000094621 -0.000141232 0.000113683 9 1 -0.000014286 0.000007432 -0.000022356 10 1 0.000023483 0.000016637 -0.000019087 11 1 -0.000023147 0.000136475 -0.000009071 12 1 0.000065428 0.000136915 -0.000047767 13 1 0.000052183 -0.000112390 0.000061488 14 1 0.000140601 -0.000095554 -0.000117584 15 1 -0.000087188 0.000052006 0.000111902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404393 RMS 0.000132736 Leave Link 716 at Thu Jun 5 22:21:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184934 RMS 0.000062246 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 Trust test= 1.42D+00 RLast= 8.22D-02 DXMaxT set to 3.51D-01 Eigenvalues --- 0.00086 0.00310 0.00715 0.01041 0.01213 Eigenvalues --- 0.01573 0.01635 0.01650 0.01700 0.01742 Eigenvalues --- 0.01961 0.02187 0.04889 0.05674 0.06941 Eigenvalues --- 0.07577 0.15217 0.15592 0.15773 0.15990 Eigenvalues --- 0.16000 0.16003 0.16174 0.20226 0.21682 Eigenvalues --- 0.22878 0.35242 0.35295 0.35355 0.35362 Eigenvalues --- 0.35414 0.38487 0.38496 0.39737 0.40705 Eigenvalues --- 0.43806 0.45539 0.55584 0.575311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.84477977D-06. Quartic linear search produced a step of 0.73265. Iteration 1 RMS(Cart)= 0.00653005 RMS(Int)= 0.00010706 Iteration 2 RMS(Cart)= 0.00008748 RMS(Int)= 0.00003656 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67846 -0.00011 -0.00023 -0.00014 -0.00037 2.67809 R2 2.51233 0.00010 0.00049 0.00024 0.00075 2.51308 R3 2.05154 -0.00002 -0.00014 -0.00005 -0.00019 2.05135 R4 6.21582 0.00012 0.00288 0.00070 0.00357 6.21939 R5 2.66571 0.00001 -0.00010 -0.00004 -0.00013 2.66558 R6 2.05076 0.00000 0.00008 0.00000 0.00008 2.05084 R7 2.66564 -0.00003 -0.00009 -0.00009 -0.00019 2.66546 R8 2.05316 -0.00001 -0.00010 -0.00001 -0.00011 2.05305 R9 2.67884 -0.00010 -0.00019 -0.00007 -0.00026 2.67858 R10 2.05076 0.00001 0.00008 0.00001 0.00009 2.05086 R11 2.51166 0.00016 0.00060 0.00030 0.00089 2.51255 R12 2.05312 -0.00002 -0.00017 -0.00006 -0.00023 2.05289 R13 6.32012 -0.00008 0.00361 0.00164 0.00524 6.32537 R14 5.67120 -0.00014 -0.00388 -0.00453 -0.00841 5.66279 R15 6.74059 0.00012 0.01067 0.00600 0.01668 6.75727 R16 1.40797 0.00000 -0.00001 0.00001 -0.00001 1.40796 R17 1.40781 0.00000 -0.00002 -0.00001 -0.00003 1.40778 A1 1.99562 -0.00006 -0.00055 -0.00004 -0.00060 1.99502 A2 2.18473 -0.00003 0.00036 -0.00004 0.00031 2.18504 A3 2.10283 0.00009 0.00018 0.00009 0.00027 2.10310 A4 0.95382 0.00018 0.00279 0.00214 0.00493 0.95875 A5 2.07523 0.00008 0.00056 0.00028 0.00083 2.07606 A6 2.06801 -0.00006 -0.00037 -0.00021 -0.00058 2.06743 A7 2.13994 -0.00002 -0.00020 -0.00006 -0.00026 2.13968 A8 2.11471 -0.00003 -0.00041 -0.00028 -0.00069 2.11402 A9 2.08439 0.00001 0.00019 0.00013 0.00032 2.08471 A10 2.08408 0.00001 0.00023 0.00014 0.00037 2.08445 A11 2.07531 0.00006 0.00065 0.00031 0.00096 2.07626 A12 2.13992 0.00000 -0.00019 -0.00002 -0.00021 2.13970 A13 2.06796 -0.00006 -0.00047 -0.00028 -0.00076 2.06720 A14 1.99552 -0.00005 -0.00068 -0.00011 -0.00080 1.99472 A15 2.18506 0.00003 0.00032 -0.00020 0.00012 2.18517 A16 2.10259 0.00002 0.00034 0.00033 0.00066 2.10325 A17 0.55758 -0.00004 -0.00277 -0.00150 -0.00426 0.55332 A18 2.30997 0.00000 0.00044 -0.00013 0.00029 2.31026 A19 2.75828 0.00008 0.00201 0.00166 0.00363 2.76191 A20 2.39672 -0.00008 -0.00314 -0.00193 -0.00506 2.39166 A21 1.18199 -0.00001 -0.00062 -0.00038 -0.00099 1.18101 A22 1.59853 -0.00005 0.00170 0.00111 0.00297 1.60150 A23 1.95708 -0.00005 -0.00244 -0.00191 -0.00449 1.95259 A24 1.64408 -0.00010 -0.00005 -0.00010 -0.00013 1.64396 A25 1.94875 -0.00009 -0.00217 -0.00161 -0.00379 1.94496 A26 3.14417 -0.00008 0.00058 -0.00163 -0.00106 3.14311 A27 3.11993 -0.00002 0.00418 -0.00021 0.00408 3.12400 D1 0.00565 -0.00008 0.00152 -0.00243 -0.00089 0.00476 D2 -3.14079 -0.00002 -0.00146 -0.00083 -0.00226 3.14013 D3 -3.13164 -0.00008 0.00610 -0.00337 0.00271 -3.12892 D4 0.00510 -0.00002 0.00313 -0.00177 0.00135 0.00645 D5 2.62931 -0.00006 -0.01785 -0.01517 -0.03308 2.59623 D6 -0.51555 -0.00005 -0.02046 -0.01457 -0.03506 -0.55061 D7 -0.00726 0.00010 0.00201 0.00392 0.00589 -0.00137 D8 3.10820 0.00000 -0.00903 -0.00141 -0.01052 3.09768 D9 3.13025 0.00010 -0.00234 0.00481 0.00247 3.13272 D10 -0.03747 0.00000 -0.01338 -0.00052 -0.01394 -0.05141 D11 -0.52292 0.00005 -0.02409 -0.01137 -0.03547 -0.55839 D12 -0.00170 0.00003 -0.00191 0.00081 -0.00110 -0.00280 D13 3.13935 0.00003 -0.00080 0.00034 -0.00046 3.13889 D14 -3.13823 -0.00003 0.00120 -0.00086 0.00033 -3.13790 D15 0.00282 -0.00003 0.00231 -0.00133 0.00097 0.00379 D16 -0.00199 0.00001 -0.00083 0.00007 -0.00076 -0.00275 D17 -3.13968 -0.00003 0.00330 -0.00095 0.00233 -3.13735 D18 3.14014 0.00002 -0.00194 0.00054 -0.00140 3.13875 D19 0.00245 -0.00002 0.00219 -0.00048 0.00170 0.00414 D20 0.00137 -0.00001 0.00369 0.00076 0.00443 0.00580 D21 -3.13344 -0.00008 0.00884 -0.00201 0.00678 -3.12666 D22 3.13923 0.00003 -0.00027 0.00173 0.00146 3.14070 D23 0.00442 -0.00004 0.00488 -0.00103 0.00382 0.00824 D24 2.53117 -0.00008 -0.00302 -0.00539 -0.00842 2.52275 D25 -0.62653 -0.00002 -0.00761 -0.00393 -0.01154 -0.63808 D26 0.00368 -0.00005 -0.00467 -0.00307 -0.00769 -0.00401 D27 3.13794 -0.00002 -0.00092 0.00061 -0.00033 3.13761 D28 3.13884 0.00001 -0.00955 -0.00045 -0.00992 3.12892 D29 -0.01009 0.00005 -0.00580 0.00323 -0.00257 -0.01265 D30 -0.61341 0.00003 -0.01569 -0.00282 -0.01858 -0.63199 D31 2.58531 -0.00005 -0.02316 -0.01756 -0.04065 2.54466 D32 2.56732 -0.00005 -0.02379 -0.01594 -0.03967 2.52765 D33 2.48240 0.00005 0.00114 -0.00144 -0.00024 2.48216 D34 2.44879 -0.00003 -0.00809 -0.00453 -0.01260 2.43619 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.030427 0.001800 NO RMS Displacement 0.006556 0.001200 NO Predicted change in Energy=-6.319313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:22:00 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.293443 0.057727 -0.418389 2 6 0 0.104189 0.045761 0.986052 3 6 0 1.235572 -0.002990 1.827058 4 6 0 2.540228 -0.043004 1.292474 5 6 0 2.705617 -0.037054 -0.115277 6 7 0 1.566783 0.014374 -0.799533 7 1 0 1.099891 -0.009934 2.904956 8 1 0 -0.501223 0.105135 -1.156380 9 1 0 -0.909715 0.080557 1.371501 10 1 0 3.426883 -0.084717 1.916898 11 1 0 3.659242 -0.078516 -0.633952 12 1 0 0.739923 0.081078 -3.679040 13 1 0 0.099443 -0.282297 -3.792430 14 1 0 4.365978 -0.120258 -3.020495 15 1 0 4.930698 0.297522 -2.772454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417185 0.000000 3 C 2.435841 1.410565 0.000000 4 C 2.825817 2.456839 1.410499 0.000000 5 C 2.432991 2.826166 2.436156 1.417446 0.000000 6 N 1.329867 2.308350 2.647448 2.308112 1.329584 7 H 3.420461 2.162572 1.086426 2.162351 3.420658 8 H 1.085529 2.227120 3.453845 3.907590 3.374602 9 H 2.156807 1.085257 2.194714 3.453060 3.910878 10 H 3.910537 3.453085 2.194674 1.085266 2.156903 11 H 3.375446 3.908741 3.454917 2.228132 1.086344 12 H 3.291161 4.708343 5.529001 5.288899 4.071648 13 H 3.396676 4.789732 5.739987 5.645436 4.513729 14 H 4.836132 5.851737 5.771651 4.684126 3.347239 15 H 5.206079 6.122495 5.907603 4.727996 3.481884 6 7 8 9 10 6 N 0.000000 7 H 3.733874 0.000000 8 H 2.100531 4.367065 0.000000 9 H 3.294057 2.529464 2.560791 0.000000 10 H 3.293749 2.529178 4.991102 4.373884 0.000000 11 H 2.101054 4.367934 4.197158 4.992246 2.561418 12 H 2.996617 6.594457 2.811555 5.313122 6.209812 13 H 3.346422 6.777172 2.731239 5.274111 6.611152 14 H 3.575792 6.766865 5.216836 6.867524 5.026033 15 H 3.910053 6.855844 5.670492 7.164487 4.939392 11 12 13 14 15 11 H 0.000000 12 H 4.221429 0.000000 13 H 4.763369 0.745059 0.000000 14 H 2.489338 3.690866 4.338832 0.000000 15 H 2.516187 4.293175 4.971677 0.744965 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.6404464 3.5430697 2.0134553 Leave Link 202 at Thu Jun 5 22:22:03 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.0482451704 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:22:04 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1162 LenP2D= 5928. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 940 NPtTot= 119160 NUsed= 125801 NTot= 125833 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:22:06 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:22:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.312269347849 Leave Link 401 at Thu Jun 5 22:22:09 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125800 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764339. IEnd= 161838 IEndB= 161838 NGot= 62914560 MDV= 55865593 LenX= 55865593 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= -250.263403098754 DIIS: error= 3.23D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263403098754 IErMin= 1 ErrMin= 3.23D-04 ErrMax= 3.23D-04 EMaxC= 1.00D-01 BMatC= 3.71D-05 BMatP= 3.71D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.23D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=9.58D-05 MaxDP=1.16D-03 OVMax= 1.94D-03 Cycle 2 Pass 0 IDiag 1: E= -250.263424972669 Delta-E= -0.000021873915 Rises=F Damp=F DIIS: error= 6.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263424972669 IErMin= 2 ErrMin= 6.53D-05 ErrMax= 6.53D-05 EMaxC= 1.00D-01 BMatC= 1.03D-06 BMatP= 3.71D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-01 0.105D+01 Coeff: -0.451D-01 0.105D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=4.47D-04 DE=-2.19D-05 OVMax= 1.14D-03 Cycle 3 Pass 0 IDiag 1: E= -250.263424793515 Delta-E= 0.000000179154 Rises=F Damp=F DIIS: error= 1.41D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.263424972669 IErMin= 2 ErrMin= 6.53D-05 ErrMax= 1.41D-04 EMaxC= 1.00D-01 BMatC= 3.03D-06 BMatP= 1.03D-06 IDIUse=3 WtCom= 4.57D-01 WtEn= 5.43D-01 Coeff-Com: -0.535D-01 0.696D+00 0.358D+00 Coeff-En: 0.000D+00 0.586D+00 0.414D+00 Coeff: -0.245D-01 0.636D+00 0.388D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.38D-05 MaxDP=3.60D-04 DE= 1.79D-07 OVMax= 4.23D-04 Cycle 4 Pass 0 IDiag 1: E= -250.263425600699 Delta-E= -0.000000807183 Rises=F Damp=F DIIS: error= 3.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263425600699 IErMin= 4 ErrMin= 3.38D-05 ErrMax= 3.38D-05 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-02 0.452D-02 0.182D+00 0.818D+00 Coeff: -0.445D-02 0.452D-02 0.182D+00 0.818D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.30D-06 MaxDP=1.35D-04 DE=-8.07D-07 OVMax= 4.54D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.263420479626 Delta-E= 0.000005121073 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263420479626 IErMin= 1 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.30D-06 MaxDP=1.35D-04 DE= 5.12D-06 OVMax= 2.90D-04 Cycle 6 Pass 1 IDiag 1: E= -250.263420541100 Delta-E= -0.000000061475 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263420541100 IErMin= 2 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 1.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.285D+00 0.715D+00 Coeff: 0.285D+00 0.715D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=5.12D-05 DE=-6.15D-08 OVMax= 1.51D-04 Cycle 7 Pass 1 IDiag 1: E= -250.263420544242 Delta-E= -0.000000003142 Rises=F Damp=F DIIS: error= 1.91D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263420544242 IErMin= 2 ErrMin= 1.76D-05 ErrMax= 1.91D-05 EMaxC= 1.00D-01 BMatC= 4.22D-08 BMatP= 3.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-01 0.521D+00 0.515D+00 Coeff: -0.360D-01 0.521D+00 0.515D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.84D-05 DE=-3.14D-09 OVMax= 9.63D-05 Cycle 8 Pass 1 IDiag 1: E= -250.263420559277 Delta-E= -0.000000015035 Rises=F Damp=F DIIS: error= 3.45D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263420559277 IErMin= 4 ErrMin= 3.45D-06 ErrMax= 3.45D-06 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 3.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-01 0.271D+00 0.297D+00 0.463D+00 Coeff: -0.308D-01 0.271D+00 0.297D+00 0.463D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.60D-07 MaxDP=1.19D-05 DE=-1.50D-08 OVMax= 3.68D-05 Cycle 9 Pass 1 IDiag 1: E= -250.263420560508 Delta-E= -0.000000001231 Rises=F Damp=F DIIS: error= 2.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263420560508 IErMin= 5 ErrMin= 2.55D-06 ErrMax= 2.55D-06 EMaxC= 1.00D-01 BMatC= 3.36D-10 BMatP= 2.30D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-02-0.150D+00-0.135D+00 0.134D+00 0.114D+01 Coeff: 0.582D-02-0.150D+00-0.135D+00 0.134D+00 0.114D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=2.60D-05 DE=-1.23D-09 OVMax= 7.94D-05 Cycle 10 Pass 1 IDiag 1: E= -250.263420561563 Delta-E= -0.000000001056 Rises=F Damp=F DIIS: error= 1.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263420561563 IErMin= 6 ErrMin= 1.01D-06 ErrMax= 1.01D-06 EMaxC= 1.00D-01 BMatC= 9.54D-11 BMatP= 3.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-01-0.159D+00-0.159D+00-0.821D-01 0.570D+00 0.817D+00 Coeff: 0.127D-01-0.159D+00-0.159D+00-0.821D-01 0.570D+00 0.817D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.53D-07 MaxDP=1.41D-05 DE=-1.06D-09 OVMax= 4.29D-05 Cycle 11 Pass 1 IDiag 1: E= -250.263420561779 Delta-E= -0.000000000215 Rises=F Damp=F DIIS: error= 3.55D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263420561779 IErMin= 7 ErrMin= 3.55D-07 ErrMax= 3.55D-07 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 9.54D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.611D-02-0.683D-01-0.712D-01-0.649D-01 0.173D+00 0.441D+00 Coeff-Com: 0.584D+00 Coeff: 0.611D-02-0.683D-01-0.712D-01-0.649D-01 0.173D+00 0.441D+00 Coeff: 0.584D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=2.71D-06 DE=-2.15D-10 OVMax= 8.04D-06 Cycle 12 Pass 1 IDiag 1: E= -250.263420561792 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.94D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.263420561792 IErMin= 8 ErrMin= 1.94D-07 ErrMax= 1.94D-07 EMaxC= 1.00D-01 BMatC= 5.89D-12 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.364D-03 0.124D-02-0.107D-02-0.203D-01-0.449D-01 0.546D-01 Coeff-Com: 0.379D+00 0.632D+00 Coeff: 0.364D-03 0.124D-02-0.107D-02-0.203D-01-0.449D-01 0.546D-01 Coeff: 0.379D+00 0.632D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.27D-08 MaxDP=9.60D-07 DE=-1.34D-11 OVMax= 2.38D-06 Cycle 13 Pass 1 IDiag 1: E= -250.263420561795 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.263420561795 IErMin= 9 ErrMin= 4.25D-08 ErrMax= 4.25D-08 EMaxC= 1.00D-01 BMatC= 3.13D-13 BMatP= 5.89D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-03 0.674D-02 0.600D-02-0.547D-03-0.285D-01-0.268D-01 Coeff-Com: 0.638D-01 0.212D+00 0.768D+00 Coeff: -0.444D-03 0.674D-02 0.600D-02-0.547D-03-0.285D-01-0.268D-01 Coeff: 0.638D-01 0.212D+00 0.768D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.11D-08 MaxDP=3.02D-07 DE=-3.07D-12 OVMax= 7.28D-07 Cycle 14 Pass 1 IDiag 1: E= -250.263420561795 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.263420561795 IErMin=10 ErrMin= 2.49D-08 ErrMax= 2.49D-08 EMaxC= 1.00D-01 BMatC= 1.48D-13 BMatP= 3.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-03 0.403D-02 0.420D-02 0.459D-02-0.641D-02-0.313D-01 Coeff-Com: -0.557D-01-0.306D-01 0.450D+00 0.661D+00 Coeff: -0.393D-03 0.403D-02 0.420D-02 0.459D-02-0.641D-02-0.313D-01 Coeff: -0.557D-01-0.306D-01 0.450D+00 0.661D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.99D-09 MaxDP=1.79D-07 DE=-4.55D-13 OVMax= 4.30D-07 SCF Done: E(UB+HF-LYP) = -250.263420562 A.U. after 14 cycles Convg = 0.6988D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487131502542D+02 PE=-1.023601795105D+03 EE= 2.975769791182D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:22:37 2008, MaxMem= 62914560 cpu: 48.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1162 LenP2D= 5928. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:22:39 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:22:40 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:22:47 2008, MaxMem= 62914560 cpu: 10.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.69678227D+00 7.60774529D-03 7.00129932D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000444322 0.000070767 0.000066389 2 6 -0.000212437 0.000243620 0.000050219 3 6 0.000026076 0.000025236 -0.000133359 4 6 0.000186572 -0.000216013 0.000113628 5 6 -0.000365645 -0.000202042 -0.000024402 6 7 -0.000133067 -0.000030610 -0.000080212 7 1 -0.000003306 -0.000018623 0.000010879 8 1 -0.000121259 -0.000140778 0.000056578 9 1 0.000007153 -0.000003733 -0.000003177 10 1 -0.000009942 0.000008685 0.000002136 11 1 0.000013204 0.000282186 -0.000093075 12 1 0.000083950 0.000153405 -0.000041707 13 1 0.000037162 -0.000125434 0.000074349 14 1 0.000127473 -0.000104168 -0.000121057 15 1 -0.000080257 0.000057501 0.000122811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000444322 RMS 0.000139522 Leave Link 716 at Thu Jun 5 22:22:48 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208269 RMS 0.000073322 Search for a local minimum. Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 Trust test= 1.52D+00 RLast= 9.31D-02 DXMaxT set to 3.51D-01 Eigenvalues --- 0.00047 0.00312 0.00725 0.01041 0.01063 Eigenvalues --- 0.01531 0.01611 0.01657 0.01681 0.01741 Eigenvalues --- 0.01963 0.02133 0.04826 0.05108 0.07049 Eigenvalues --- 0.07656 0.14959 0.15532 0.15745 0.15978 Eigenvalues --- 0.16000 0.16002 0.16180 0.20229 0.21673 Eigenvalues --- 0.25690 0.35250 0.35327 0.35355 0.35387 Eigenvalues --- 0.35557 0.38487 0.38500 0.39737 0.41590 Eigenvalues --- 0.43803 0.45813 0.57192 0.662241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.07197360D-06. Quartic linear search produced a step of 1.08581. Iteration 1 RMS(Cart)= 0.01068966 RMS(Int)= 0.00027993 Iteration 2 RMS(Cart)= 0.00023336 RMS(Int)= 0.00008297 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67809 0.00003 -0.00040 -0.00008 -0.00048 2.67761 R2 2.51308 -0.00020 0.00081 0.00002 0.00089 2.51398 R3 2.05135 0.00004 -0.00020 0.00002 -0.00019 2.05117 R4 6.21939 0.00011 0.00388 -0.00003 0.00382 6.22322 R5 2.66558 0.00003 -0.00014 0.00002 -0.00011 2.66547 R6 2.05084 -0.00001 0.00009 0.00000 0.00009 2.05093 R7 2.66546 0.00001 -0.00020 -0.00002 -0.00022 2.66524 R8 2.05305 0.00001 -0.00012 0.00000 -0.00012 2.05293 R9 2.67858 0.00002 -0.00028 -0.00003 -0.00031 2.67828 R10 2.05086 -0.00001 0.00010 0.00000 0.00010 2.05096 R11 2.51255 -0.00021 0.00097 0.00000 0.00097 2.51352 R12 2.05289 0.00005 -0.00025 0.00002 -0.00022 2.05267 R13 6.32537 -0.00004 0.00569 0.00173 0.00741 6.33278 R14 5.66279 -0.00015 -0.00913 -0.00702 -0.01615 5.64663 R15 6.75727 0.00007 0.01811 0.00734 0.02546 6.78273 R16 1.40796 0.00002 -0.00001 0.00004 0.00003 1.40799 R17 1.40778 0.00001 -0.00003 0.00001 -0.00002 1.40776 A1 1.99502 0.00010 -0.00065 0.00013 -0.00053 1.99449 A2 2.18504 -0.00012 0.00034 -0.00013 0.00021 2.18525 A3 2.10310 0.00002 0.00029 0.00001 0.00030 2.10340 A4 0.95875 0.00012 0.00535 0.00277 0.00811 0.96687 A5 2.07606 -0.00010 0.00090 -0.00003 0.00088 2.07694 A6 2.06743 0.00005 -0.00063 -0.00001 -0.00065 2.06678 A7 2.13968 0.00005 -0.00028 0.00005 -0.00023 2.13945 A8 2.11402 0.00003 -0.00075 0.00000 -0.00074 2.11328 A9 2.08471 -0.00001 0.00035 0.00000 0.00034 2.08505 A10 2.08445 -0.00002 0.00040 0.00000 0.00040 2.08485 A11 2.07626 -0.00013 0.00104 -0.00004 0.00100 2.07727 A12 2.13970 0.00006 -0.00023 0.00008 -0.00016 2.13955 A13 2.06720 0.00007 -0.00083 -0.00003 -0.00086 2.06634 A14 1.99472 0.00014 -0.00087 0.00013 -0.00075 1.99397 A15 2.18517 -0.00007 0.00013 -0.00024 -0.00011 2.18507 A16 2.10325 -0.00008 0.00072 0.00013 0.00085 2.10410 A17 0.55332 -0.00016 -0.00463 -0.00230 -0.00692 0.54639 A18 2.31026 -0.00006 0.00032 -0.00019 0.00009 2.31035 A19 2.76191 0.00010 0.00394 0.00218 0.00606 2.76797 A20 2.39166 -0.00009 -0.00550 -0.00260 -0.00809 2.38356 A21 1.18101 -0.00004 -0.00107 -0.00058 -0.00165 1.17936 A22 1.60150 -0.00004 0.00322 0.00160 0.00526 1.60676 A23 1.95259 -0.00008 -0.00487 -0.00280 -0.00803 1.94456 A24 1.64396 -0.00009 -0.00014 -0.00030 -0.00038 1.64358 A25 1.94496 -0.00012 -0.00411 -0.00204 -0.00617 1.93880 A26 3.14311 -0.00007 -0.00115 -0.00173 -0.00284 3.14027 A27 3.12400 -0.00009 0.00442 -0.00100 0.00360 3.12761 D1 0.00476 -0.00006 -0.00097 -0.00200 -0.00296 0.00180 D2 3.14013 0.00001 -0.00245 -0.00002 -0.00243 3.13770 D3 -3.12892 -0.00009 0.00295 -0.00319 -0.00030 -3.12922 D4 0.00645 -0.00002 0.00146 -0.00121 0.00023 0.00668 D5 2.59623 -0.00007 -0.03591 -0.02004 -0.05607 2.54017 D6 -0.55061 -0.00005 -0.03807 -0.01913 -0.05727 -0.60788 D7 -0.00137 0.00004 0.00640 0.00288 0.00922 0.00785 D8 3.09768 0.00002 -0.01142 -0.00024 -0.01178 3.08590 D9 3.13272 0.00006 0.00268 0.00400 0.00669 3.13941 D10 -0.05141 0.00005 -0.01513 0.00088 -0.01431 -0.06572 D11 -0.55839 0.00003 -0.03851 -0.01639 -0.05496 -0.61335 D12 -0.00280 0.00004 -0.00119 0.00021 -0.00097 -0.00377 D13 3.13889 0.00004 -0.00050 0.00159 0.00109 3.13998 D14 -3.13790 -0.00003 0.00036 -0.00185 -0.00152 -3.13942 D15 0.00379 -0.00003 0.00105 -0.00048 0.00054 0.00433 D16 -0.00275 0.00002 -0.00083 0.00124 0.00041 -0.00234 D17 -3.13735 -0.00004 0.00253 -0.00004 0.00246 -3.13490 D18 3.13875 0.00002 -0.00152 -0.00014 -0.00165 3.13709 D19 0.00414 -0.00004 0.00184 -0.00142 0.00040 0.00454 D20 0.00580 -0.00005 0.00481 -0.00076 0.00402 0.00982 D21 -3.12666 -0.00011 0.00736 -0.00286 0.00440 -3.12226 D22 3.14070 0.00001 0.00159 0.00047 0.00206 -3.14043 D23 0.00824 -0.00005 0.00415 -0.00164 0.00244 0.01068 D24 2.52275 -0.00008 -0.00914 -0.00720 -0.01641 2.50634 D25 -0.63808 -0.00003 -0.01253 -0.00559 -0.01813 -0.65621 D26 -0.00401 0.00002 -0.00835 -0.00147 -0.00975 -0.01377 D27 3.13761 -0.00002 -0.00036 0.00051 0.00007 3.13768 D28 3.12892 0.00007 -0.01078 0.00053 -0.01012 3.11880 D29 -0.01265 0.00004 -0.00279 0.00250 -0.00029 -0.01294 D30 -0.63199 0.00009 -0.02017 -0.00323 -0.02351 -0.65550 D31 2.54466 -0.00002 -0.04414 -0.02199 -0.06597 2.47870 D32 2.52765 -0.00005 -0.04308 -0.02115 -0.06407 2.46357 D33 2.48216 0.00001 -0.00026 -0.00359 -0.00371 2.47845 D34 2.43619 -0.00003 -0.01368 -0.00551 -0.01915 2.41704 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.053162 0.001800 NO RMS Displacement 0.010761 0.001200 NO Predicted change in Energy=-7.990740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:22:49 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285342 0.061367 -0.414117 2 6 0 0.102100 0.048017 0.990850 3 6 0 1.236230 -0.002708 1.827929 4 6 0 2.538480 -0.044513 1.287947 5 6 0 2.699427 -0.037896 -0.120153 6 7 0 1.557795 0.020807 -0.800147 7 1 0 1.104533 -0.011734 2.906243 8 1 0 -0.512207 0.110060 -1.148763 9 1 0 -0.910434 0.082846 1.380014 10 1 0 3.427524 -0.090017 1.908795 11 1 0 3.651089 -0.084506 -0.641740 12 1 0 0.745684 0.094290 -3.674801 13 1 0 0.127575 -0.304547 -3.793149 14 1 0 4.372704 -0.122434 -3.022440 15 1 0 4.931112 0.304351 -2.775479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416929 0.000000 3 C 2.436198 1.410505 0.000000 4 C 2.825750 2.456171 1.410385 0.000000 5 C 2.433942 2.826273 2.436638 1.417283 0.000000 6 N 1.330339 2.308129 2.647780 2.307845 1.330099 7 H 3.420703 2.162677 1.086364 2.162443 3.421029 8 H 1.085431 2.226919 3.454047 3.907447 3.375578 9 H 2.156211 1.085305 2.194565 3.452493 3.911033 10 H 3.910517 3.452552 2.194523 1.085321 2.156263 11 H 3.376588 3.908738 3.455068 2.227821 1.086225 12 H 3.293184 4.710058 5.525403 5.278471 4.058338 13 H 3.402446 4.797041 5.737310 5.630064 4.491818 14 H 4.852182 5.862902 5.777360 4.685071 3.351160 15 H 5.217112 6.129462 5.910821 4.728406 3.485442 6 7 8 9 10 6 N 0.000000 7 H 3.734144 0.000000 8 H 2.101049 4.367122 0.000000 9 H 3.293798 2.529509 2.560085 0.000000 10 H 3.293408 2.529291 4.991009 4.373485 0.000000 11 H 2.101919 4.367885 4.198567 4.992293 2.560320 12 H 2.988069 6.591673 2.821951 5.319212 6.196998 13 H 3.333083 6.776580 2.752090 5.290477 6.591498 14 H 3.589264 6.770708 5.237087 6.880065 5.021105 15 H 3.919388 6.857447 5.684513 7.172228 4.935456 11 12 13 14 15 11 H 0.000000 12 H 4.203904 0.000000 13 H 4.732330 0.745074 0.000000 14 H 2.487951 3.691588 4.318366 0.000000 15 H 2.518434 4.286108 4.947765 0.744953 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.6471562 3.5376401 2.0134187 Leave Link 202 at Thu Jun 5 22:22:51 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.0381229680 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:22:52 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1162 LenP2D= 5927. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 940 NPtTot= 119160 NUsed= 125801 NTot= 125833 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:22:54 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:22:55 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.312031958693 Leave Link 401 at Thu Jun 5 22:22:57 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125800 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764339. IEnd= 161838 IEndB= 161838 NGot= 62914560 MDV= 55865593 LenX= 55865593 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= -250.263386750734 DIIS: error= 5.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263386750734 IErMin= 1 ErrMin= 5.36D-04 ErrMax= 5.36D-04 EMaxC= 1.00D-01 BMatC= 8.84D-05 BMatP= 8.84D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.37D-04 MaxDP=1.71D-03 OVMax= 2.19D-03 Cycle 2 Pass 0 IDiag 1: E= -250.263436423124 Delta-E= -0.000049672391 Rises=F Damp=F DIIS: error= 5.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263436423124 IErMin= 2 ErrMin= 5.93D-05 ErrMax= 5.93D-05 EMaxC= 1.00D-01 BMatC= 1.78D-06 BMatP= 8.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-01 0.106D+01 Coeff: -0.570D-01 0.106D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.77D-05 MaxDP=5.23D-04 DE=-4.97D-05 OVMax= 9.26D-04 Cycle 3 Pass 0 IDiag 1: E= -250.263436127214 Delta-E= 0.000000295911 Rises=F Damp=F DIIS: error= 1.47D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.263436423124 IErMin= 2 ErrMin= 5.93D-05 ErrMax= 1.47D-04 EMaxC= 1.00D-01 BMatC= 4.56D-06 BMatP= 1.78D-06 IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01 Coeff-Com: -0.527D-01 0.692D+00 0.360D+00 Coeff-En: 0.000D+00 0.591D+00 0.409D+00 Coeff: -0.238D-01 0.637D+00 0.387D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=4.24D-04 DE= 2.96D-07 OVMax= 5.17D-04 Cycle 4 Pass 0 IDiag 1: E= -250.263437334248 Delta-E= -0.000001207034 Rises=F Damp=F DIIS: error= 3.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263437334248 IErMin= 4 ErrMin= 3.50D-05 ErrMax= 3.50D-05 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 1.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.488D-02 0.193D-01 0.187D+00 0.799D+00 Coeff: -0.488D-02 0.193D-01 0.187D+00 0.799D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.76D-06 MaxDP=1.00D-04 DE=-1.21D-06 OVMax= 3.06D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.263432698563 Delta-E= 0.000004635685 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263432698563 IErMin= 1 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.76D-06 MaxDP=1.00D-04 DE= 4.64D-06 OVMax= 2.02D-04 Cycle 6 Pass 1 IDiag 1: E= -250.263432753245 Delta-E= -0.000000054682 Rises=F Damp=F DIIS: error= 2.25D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263432753245 IErMin= 1 ErrMin= 1.93D-05 ErrMax= 2.25D-05 EMaxC= 1.00D-01 BMatC= 6.16D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.358D+00 0.642D+00 Coeff: 0.358D+00 0.642D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.63D-06 MaxDP=5.71D-05 DE=-5.47D-08 OVMax= 1.26D-04 Cycle 7 Pass 1 IDiag 1: E= -250.263432760879 Delta-E= -0.000000007634 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263432760879 IErMin= 1 ErrMin= 1.93D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 4.77D-08 BMatP= 6.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.289D-01 0.471D+00 0.557D+00 Coeff: -0.289D-01 0.471D+00 0.557D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=2.83D-05 DE=-7.63D-09 OVMax= 8.28D-05 Cycle 8 Pass 1 IDiag 1: E= -250.263432777086 Delta-E= -0.000000016207 Rises=F Damp=F DIIS: error= 3.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263432777086 IErMin= 4 ErrMin= 3.53D-06 ErrMax= 3.53D-06 EMaxC= 1.00D-01 BMatC= 3.18D-09 BMatP= 4.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.316D-01 0.254D+00 0.332D+00 0.445D+00 Coeff: -0.316D-01 0.254D+00 0.332D+00 0.445D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=1.08D-05 DE=-1.62D-08 OVMax= 2.82D-05 Cycle 9 Pass 1 IDiag 1: E= -250.263432778377 Delta-E= -0.000000001291 Rises=F Damp=F DIIS: error= 2.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263432778377 IErMin= 5 ErrMin= 2.26D-06 ErrMax= 2.26D-06 EMaxC= 1.00D-01 BMatC= 3.19D-10 BMatP= 3.18D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-02-0.110D+00-0.121D+00 0.808D-01 0.115D+01 Coeff: 0.330D-02-0.110D+00-0.121D+00 0.808D-01 0.115D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.84D-07 MaxDP=2.36D-05 DE=-1.29D-09 OVMax= 5.95D-05 Cycle 10 Pass 1 IDiag 1: E= -250.263432779235 Delta-E= -0.000000000858 Rises=F Damp=F DIIS: error= 1.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263432779235 IErMin= 6 ErrMin= 1.18D-06 ErrMax= 1.18D-06 EMaxC= 1.00D-01 BMatC= 1.15D-10 BMatP= 3.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-01-0.144D+00-0.177D+00-0.117D+00 0.586D+00 0.839D+00 Coeff: 0.128D-01-0.144D+00-0.177D+00-0.117D+00 0.586D+00 0.839D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.98D-07 MaxDP=1.51D-05 DE=-8.58D-10 OVMax= 3.78D-05 Cycle 11 Pass 1 IDiag 1: E= -250.263432779462 Delta-E= -0.000000000227 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263432779462 IErMin= 7 ErrMin= 4.78D-07 ErrMax= 4.78D-07 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 1.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.696D-02-0.689D-01-0.873D-01-0.846D-01 0.175D+00 0.491D+00 Coeff-Com: 0.567D+00 Coeff: 0.696D-02-0.689D-01-0.873D-01-0.846D-01 0.175D+00 0.491D+00 Coeff: 0.567D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=3.67D-06 DE=-2.27D-10 OVMax= 9.29D-06 Cycle 12 Pass 1 IDiag 1: E= -250.263432779484 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.263432779484 IErMin= 8 ErrMin= 2.07D-07 ErrMax= 2.07D-07 EMaxC= 1.00D-01 BMatC= 6.73D-12 BMatP= 3.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03 0.165D-02-0.438D-03-0.177D-01-0.610D-01 0.468D-01 Coeff-Com: 0.341D+00 0.689D+00 Coeff: 0.408D-03 0.165D-02-0.438D-03-0.177D-01-0.610D-01 0.468D-01 Coeff: 0.341D+00 0.689D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.06D-08 MaxDP=1.49D-06 DE=-2.13D-11 OVMax= 3.66D-06 Cycle 13 Pass 1 IDiag 1: E= -250.263432779486 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.51D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.263432779486 IErMin= 9 ErrMin= 4.51D-08 ErrMax= 4.51D-08 EMaxC= 1.00D-01 BMatC= 4.54D-13 BMatP= 6.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-03 0.716D-02 0.790D-02 0.144D-02-0.370D-01-0.328D-01 Coeff-Com: 0.692D-01 0.260D+00 0.724D+00 Coeff: -0.506D-03 0.716D-02 0.790D-02 0.144D-02-0.370D-01-0.328D-01 Coeff: 0.692D-01 0.260D+00 0.724D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=2.85D-07 DE=-2.73D-12 OVMax= 6.68D-07 Cycle 14 Pass 1 IDiag 1: E= -250.263432779487 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.263432779487 IErMin=10 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 1.75D-13 BMatP= 4.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-03 0.397D-02 0.498D-02 0.496D-02-0.727D-02-0.319D-01 Coeff-Com: -0.405D-01-0.120D-01 0.420D+00 0.658D+00 Coeff: -0.423D-03 0.397D-02 0.498D-02 0.496D-02-0.727D-02-0.319D-01 Coeff: -0.405D-01-0.120D-01 0.420D+00 0.658D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.96D-09 MaxDP=1.26D-07 DE=-7.39D-13 OVMax= 2.94D-07 SCF Done: E(UB+HF-LYP) = -250.263432779 A.U. after 14 cycles Convg = 0.5955D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487121421271D+02 PE=-1.023582623157D+03 EE= 2.975689252826D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:23:21 2008, MaxMem= 62914560 cpu: 43.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1162 LenP2D= 5927. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:23:22 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:23:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:23:30 2008, MaxMem= 62914560 cpu: 10.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.68847866D+00 4.91105692D-03 6.99202573D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001084310 0.000389729 -0.000009864 2 6 -0.000563140 0.000187097 0.000254505 3 6 0.000029147 -0.000001760 -0.000346222 4 6 0.000518487 -0.000311188 0.000349507 5 6 -0.001026158 0.000063069 -0.000153859 6 7 -0.000088689 -0.000625553 -0.000045058 7 1 -0.000002909 -0.000000297 0.000035938 8 1 -0.000139710 -0.000095903 -0.000006682 9 1 0.000034647 -0.000001695 0.000021496 10 1 -0.000051602 0.000006898 0.000028874 11 1 0.000039313 0.000406972 -0.000200776 12 1 0.000102561 0.000174555 -0.000035293 13 1 0.000024722 -0.000141785 0.000095514 14 1 0.000113194 -0.000112852 -0.000123877 15 1 -0.000074173 0.000062712 0.000135799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084310 RMS 0.000306182 Leave Link 716 at Thu Jun 5 22:23:31 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000605434 RMS 0.000149010 Search for a local minimum. Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Trust test= 1.53D+00 RLast= 1.47D-01 DXMaxT set to 4.40D-01 Eigenvalues --- 0.00027 0.00316 0.00707 0.00790 0.01044 Eigenvalues --- 0.01569 0.01624 0.01663 0.01739 0.01795 Eigenvalues --- 0.01967 0.02320 0.04621 0.04985 0.07179 Eigenvalues --- 0.07729 0.14809 0.15464 0.15723 0.15987 Eigenvalues --- 0.16000 0.16003 0.16270 0.20216 0.21669 Eigenvalues --- 0.27098 0.35252 0.35330 0.35355 0.35394 Eigenvalues --- 0.35668 0.38487 0.38501 0.39737 0.41961 Eigenvalues --- 0.43802 0.46117 0.57218 0.847571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.18657694D-05. Quartic linear search produced a step of 1.04295. Iteration 1 RMS(Cart)= 0.01628513 RMS(Int)= 0.00062477 Iteration 2 RMS(Cart)= 0.00052174 RMS(Int)= 0.00018010 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00018010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67761 0.00020 -0.00050 -0.00005 -0.00055 2.67706 R2 2.51398 -0.00054 0.00093 -0.00006 0.00100 2.51497 R3 2.05117 0.00010 -0.00019 0.00003 -0.00016 2.05101 R4 6.22322 0.00009 0.00399 -0.00089 0.00304 6.22625 R5 2.66547 0.00005 -0.00012 0.00003 -0.00008 2.66539 R6 2.05093 -0.00003 0.00009 -0.00002 0.00008 2.05101 R7 2.66524 0.00005 -0.00023 -0.00001 -0.00022 2.66502 R8 2.05293 0.00004 -0.00012 0.00002 -0.00011 2.05282 R9 2.67828 0.00016 -0.00032 0.00000 -0.00031 2.67796 R10 2.05096 -0.00003 0.00011 -0.00002 0.00009 2.05105 R11 2.51352 -0.00061 0.00101 -0.00007 0.00095 2.51447 R12 2.05267 0.00011 -0.00023 0.00005 -0.00018 2.05249 R13 6.33278 -0.00002 0.00773 0.00190 0.00963 6.34240 R14 5.64663 -0.00017 -0.01685 -0.01052 -0.02736 5.61927 R15 6.78273 0.00003 0.02655 0.00982 0.03637 6.81909 R16 1.40799 0.00004 0.00003 0.00005 0.00008 1.40807 R17 1.40776 0.00002 -0.00002 0.00001 -0.00001 1.40774 A1 1.99449 0.00027 -0.00055 0.00014 -0.00045 1.99405 A2 2.18525 -0.00021 0.00022 -0.00011 0.00012 2.18537 A3 2.10340 -0.00006 0.00031 -0.00002 0.00031 2.10371 A4 0.96687 0.00004 0.00846 0.00382 0.01227 0.97914 A5 2.07694 -0.00028 0.00091 -0.00008 0.00083 2.07776 A6 2.06678 0.00018 -0.00067 0.00005 -0.00062 2.06616 A7 2.13945 0.00010 -0.00024 0.00004 -0.00020 2.13926 A8 2.11328 0.00009 -0.00077 0.00006 -0.00070 2.11258 A9 2.08505 -0.00004 0.00036 -0.00003 0.00032 2.08537 A10 2.08485 -0.00005 0.00042 -0.00003 0.00038 2.08523 A11 2.07727 -0.00032 0.00105 -0.00011 0.00094 2.07821 A12 2.13955 0.00011 -0.00017 0.00006 -0.00011 2.13944 A13 2.06634 0.00021 -0.00090 0.00006 -0.00084 2.06550 A14 1.99397 0.00034 -0.00078 0.00016 -0.00065 1.99333 A15 2.18507 -0.00015 -0.00011 -0.00019 -0.00028 2.18478 A16 2.10410 -0.00019 0.00089 0.00005 0.00094 2.10505 A17 0.54639 -0.00030 -0.00722 -0.00339 -0.01061 0.53578 A18 2.31035 -0.00010 0.00009 -0.00016 -0.00010 2.31025 A19 2.76797 0.00012 0.00632 0.00301 0.00923 2.77720 A20 2.38356 -0.00011 -0.00844 -0.00368 -0.01213 2.37144 A21 1.17936 -0.00009 -0.00172 -0.00081 -0.00253 1.17683 A22 1.60676 -0.00002 0.00548 0.00239 0.00888 1.61564 A23 1.94456 -0.00012 -0.00838 -0.00416 -0.01337 1.93119 A24 1.64358 -0.00008 -0.00039 -0.00050 -0.00076 1.64282 A25 1.93880 -0.00016 -0.00643 -0.00280 -0.00926 1.92954 A26 3.14027 -0.00003 -0.00296 -0.00176 -0.00461 3.13566 A27 3.12761 -0.00016 0.00376 -0.00146 0.00256 3.13017 D1 0.00180 -0.00003 -0.00309 -0.00176 -0.00482 -0.00302 D2 3.13770 0.00003 -0.00254 -0.00031 -0.00277 3.13493 D3 -3.12922 -0.00008 -0.00031 -0.00296 -0.00339 -3.13261 D4 0.00668 -0.00002 0.00024 -0.00152 -0.00134 0.00534 D5 2.54017 -0.00009 -0.05848 -0.02693 -0.08563 2.45454 D6 -0.60788 -0.00005 -0.05973 -0.02659 -0.08647 -0.69434 D7 0.00785 -0.00006 0.00961 0.00175 0.01128 0.01913 D8 3.08590 0.00004 -0.01229 0.00012 -0.01239 3.07352 D9 3.13941 -0.00001 0.00698 0.00289 0.00993 -3.13384 D10 -0.06572 0.00009 -0.01492 0.00127 -0.01374 -0.07946 D11 -0.61335 0.00000 -0.05732 -0.02349 -0.08095 -0.69430 D12 -0.00377 0.00005 -0.00101 0.00100 0.00001 -0.00376 D13 3.13998 0.00003 0.00114 0.00030 0.00145 3.14142 D14 -3.13942 -0.00001 -0.00158 -0.00050 -0.00213 -3.14155 D15 0.00433 -0.00003 0.00057 -0.00120 -0.00070 0.00364 D16 -0.00234 0.00002 0.00042 0.00009 0.00050 -0.00185 D17 -3.13490 -0.00006 0.00256 -0.00123 0.00127 -3.13363 D18 3.13709 0.00004 -0.00172 0.00079 -0.00094 3.13615 D19 0.00454 -0.00004 0.00041 -0.00053 -0.00017 0.00437 D20 0.00982 -0.00009 0.00420 -0.00032 0.00385 0.01368 D21 -3.12226 -0.00012 0.00459 -0.00275 0.00167 -3.12058 D22 -3.14043 -0.00001 0.00215 0.00094 0.00311 -3.13731 D23 0.01068 -0.00005 0.00254 -0.00149 0.00094 0.01162 D24 2.50634 -0.00007 -0.01711 -0.00834 -0.02561 2.48073 D25 -0.65621 -0.00004 -0.01891 -0.00695 -0.02588 -0.68209 D26 -0.01377 0.00012 -0.01017 -0.00069 -0.01078 -0.02455 D27 3.13768 -0.00002 0.00008 -0.00048 -0.00056 3.13712 D28 3.11880 0.00015 -0.01055 0.00161 -0.00872 3.11008 D29 -0.01294 0.00001 -0.00030 0.00183 0.00150 -0.01144 D30 -0.65550 0.00016 -0.02452 -0.00431 -0.02898 -0.68447 D31 2.47870 0.00004 -0.06880 -0.02823 -0.09667 2.38203 D32 2.46357 -0.00005 -0.06683 -0.02847 -0.09495 2.36863 D33 2.47845 -0.00004 -0.00387 -0.00645 -0.01006 2.46839 D34 2.41704 -0.00004 -0.01997 -0.00803 -0.02793 2.38911 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.086764 0.001800 NO RMS Displacement 0.016442 0.001200 NO Predicted change in Energy=-9.934044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:23:33 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273224 0.066908 -0.407782 2 6 0 0.098809 0.052507 0.998003 3 6 0 1.237284 -0.002889 1.828793 4 6 0 2.535933 -0.048300 1.280789 5 6 0 2.689554 -0.039987 -0.127953 6 7 0 1.543982 0.028461 -0.801357 7 1 0 1.111742 -0.014098 2.907764 8 1 0 -0.528758 0.116058 -1.137429 9 1 0 -0.911508 0.088245 1.392921 10 1 0 3.428555 -0.098596 1.896192 11 1 0 3.638297 -0.090546 -0.654266 12 1 0 0.754315 0.112944 -3.666935 13 1 0 0.173488 -0.336502 -3.792789 14 1 0 4.381614 -0.125357 -3.025209 15 1 0 4.930422 0.314534 -2.779753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416637 0.000000 3 C 2.436504 1.410463 0.000000 4 C 2.825668 2.455546 1.410269 0.000000 5 C 2.434827 2.826357 2.437071 1.417118 0.000000 6 N 1.330866 2.307986 2.648157 2.307638 1.330599 7 H 3.420894 2.162788 1.086308 2.162530 3.421365 8 H 1.085346 2.226646 3.454204 3.907317 3.376526 9 H 2.155592 1.085347 2.194447 3.451966 3.911157 10 H 3.910474 3.452070 2.194396 1.085368 2.155626 11 H 3.377760 3.908763 3.455159 2.227426 1.086128 12 H 3.294791 4.711156 5.518124 5.261191 4.036450 13 H 3.410420 4.807140 5.731068 5.604052 4.455281 14 H 4.875117 5.878800 5.784734 4.685520 3.356255 15 H 5.232310 6.138777 5.914281 4.727920 3.489874 6 7 8 9 10 6 N 0.000000 7 H 3.734463 0.000000 8 H 2.101635 4.367123 0.000000 9 H 3.293609 2.529577 2.559286 0.000000 10 H 3.293104 2.529435 4.990918 4.373139 0.000000 11 H 2.102844 4.367766 4.200057 4.992361 2.559080 12 H 2.973592 6.585632 2.836315 5.327074 6.176139 13 H 3.310607 6.773601 2.783684 5.315000 6.558702 14 H 3.608509 6.775294 5.266284 6.898017 5.012906 15 H 3.932413 6.858437 5.704321 7.182657 4.928564 11 12 13 14 15 11 H 0.000000 12 H 4.175516 0.000000 13 H 4.681423 0.745118 0.000000 14 H 2.484976 3.691327 4.282766 0.000000 15 H 2.520193 4.274062 4.906986 0.744945 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.6588795 3.5299592 2.0138649 Leave Link 202 at Thu Jun 5 22:23:34 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.0347952484 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:23:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1163 LenP2D= 5927. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 940 NPtTot= 119160 NUsed= 125801 NTot= 125833 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:23:38 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:23:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.311649520255 Leave Link 401 at Thu Jun 5 22:23:41 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125800 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764339. IEnd= 161838 IEndB= 161838 NGot= 62914560 MDV= 55865593 LenX= 55865593 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= -250.263346959800 DIIS: error= 8.24D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263346959800 IErMin= 1 ErrMin= 8.24D-04 ErrMax= 8.24D-04 EMaxC= 1.00D-01 BMatC= 1.90D-04 BMatP= 1.90D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.24D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.94D-04 MaxDP=2.23D-03 OVMax= 2.86D-03 Cycle 2 Pass 0 IDiag 1: E= -250.263451252519 Delta-E= -0.000104292719 Rises=F Damp=F DIIS: error= 9.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263451252519 IErMin= 2 ErrMin= 9.37D-05 ErrMax= 9.37D-05 EMaxC= 1.00D-01 BMatC= 2.97D-06 BMatP= 1.90D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-01 0.106D+01 Coeff: -0.646D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.57D-05 MaxDP=5.64D-04 DE=-1.04D-04 OVMax= 1.09D-03 Cycle 3 Pass 0 IDiag 1: E= -250.263451132296 Delta-E= 0.000000120223 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.263451252519 IErMin= 2 ErrMin= 9.37D-05 ErrMax= 1.99D-04 EMaxC= 1.00D-01 BMatC= 6.42D-06 BMatP= 2.97D-06 IDIUse=3 WtCom= 4.15D-01 WtEn= 5.85D-01 Coeff-Com: -0.523D-01 0.689D+00 0.364D+00 Coeff-En: 0.000D+00 0.526D+00 0.474D+00 Coeff: -0.217D-01 0.594D+00 0.428D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.29D-05 MaxDP=5.07D-04 DE= 1.20D-07 OVMax= 6.73D-04 Cycle 4 Pass 0 IDiag 1: E= -250.263452740310 Delta-E= -0.000001608014 Rises=F Damp=F DIIS: error= 7.10D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263452740310 IErMin= 4 ErrMin= 7.10D-05 ErrMax= 7.10D-05 EMaxC= 1.00D-01 BMatC= 8.10D-07 BMatP= 2.97D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-02-0.700D-02 0.259D+00 0.750D+00 Coeff: -0.252D-02-0.700D-02 0.259D+00 0.750D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.12D-06 MaxDP=1.43D-04 DE=-1.61D-06 OVMax= 3.76D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.263448559111 Delta-E= 0.000004181199 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263448559111 IErMin= 1 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.12D-06 MaxDP=1.43D-04 DE= 4.18D-06 OVMax= 2.26D-04 Cycle 6 Pass 1 IDiag 1: E= -250.263448609311 Delta-E= -0.000000050200 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263448609311 IErMin= 1 ErrMin= 2.05D-05 ErrMax= 2.82D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.431D+00 0.569D+00 Coeff: 0.431D+00 0.569D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=7.10D-05 DE=-5.02D-08 OVMax= 1.48D-04 Cycle 7 Pass 1 IDiag 1: E= -250.263448629784 Delta-E= -0.000000020473 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263448629784 IErMin= 3 ErrMin= 1.95D-05 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 5.23D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.199D-01 0.411D+00 0.609D+00 Coeff: -0.199D-01 0.411D+00 0.609D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.13D-06 MaxDP=3.24D-05 DE=-2.05D-08 OVMax= 9.38D-05 Cycle 8 Pass 1 IDiag 1: E= -250.263448647377 Delta-E= -0.000000017593 Rises=F Damp=F DIIS: error= 3.84D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263448647377 IErMin= 4 ErrMin= 3.84D-06 ErrMax= 3.84D-06 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 5.23D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-01 0.222D+00 0.368D+00 0.444D+00 Coeff: -0.335D-01 0.222D+00 0.368D+00 0.444D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.75D-07 MaxDP=1.22D-05 DE=-1.76D-08 OVMax= 3.22D-05 Cycle 9 Pass 1 IDiag 1: E= -250.263448649081 Delta-E= -0.000000001704 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263448649081 IErMin= 5 ErrMin= 2.74D-06 ErrMax= 2.74D-06 EMaxC= 1.00D-01 BMatC= 3.48D-10 BMatP= 4.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-03-0.779D-01-0.106D+00 0.551D-01 0.113D+01 Coeff: 0.360D-03-0.779D-01-0.106D+00 0.551D-01 0.113D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.83D-07 MaxDP=2.50D-05 DE=-1.70D-09 OVMax= 6.28D-05 Cycle 10 Pass 1 IDiag 1: E= -250.263448650013 Delta-E= -0.000000000931 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263448650013 IErMin= 6 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 3.48D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-01-0.122D+00-0.190D+00-0.139D+00 0.594D+00 0.844D+00 Coeff: 0.126D-01-0.122D+00-0.190D+00-0.139D+00 0.594D+00 0.844D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=1.72D-05 DE=-9.31D-10 OVMax= 4.31D-05 Cycle 11 Pass 1 IDiag 1: E= -250.263448650295 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 5.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263448650295 IErMin= 7 ErrMin= 5.79D-07 ErrMax= 5.79D-07 EMaxC= 1.00D-01 BMatC= 4.69D-11 BMatP= 1.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.748D-02-0.621D-01-0.100D+00-0.962D-01 0.181D+00 0.512D+00 Coeff-Com: 0.558D+00 Coeff: 0.748D-02-0.621D-01-0.100D+00-0.962D-01 0.181D+00 0.512D+00 Coeff: 0.558D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.51D-07 MaxDP=4.45D-06 DE=-2.82D-10 OVMax= 1.12D-05 Cycle 12 Pass 1 IDiag 1: E= -250.263448650324 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 2.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.263448650324 IErMin= 8 ErrMin= 2.07D-07 ErrMax= 2.07D-07 EMaxC= 1.00D-01 BMatC= 7.66D-12 BMatP= 4.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-03 0.171D-02 0.765D-04-0.141D-01-0.668D-01 0.355D-01 Coeff-Com: 0.312D+00 0.731D+00 Coeff: 0.481D-03 0.171D-02 0.765D-04-0.141D-01-0.668D-01 0.355D-01 Coeff: 0.312D+00 0.731D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.03D-08 MaxDP=1.86D-06 DE=-2.90D-11 OVMax= 4.52D-06 Cycle 13 Pass 1 IDiag 1: E= -250.263448650331 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.263448650331 IErMin= 9 ErrMin= 4.23D-08 ErrMax= 4.23D-08 EMaxC= 1.00D-01 BMatC= 6.97D-13 BMatP= 7.66D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-03 0.719D-02 0.103D-01 0.427D-02-0.441D-01-0.420D-01 Coeff-Com: 0.668D-01 0.301D+00 0.697D+00 Coeff: -0.579D-03 0.719D-02 0.103D-01 0.427D-02-0.441D-01-0.420D-01 Coeff: 0.668D-01 0.301D+00 0.697D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=3.56D-07 DE=-7.39D-12 OVMax= 8.35D-07 Cycle 14 Pass 1 IDiag 1: E= -250.263448650333 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.54D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.263448650333 IErMin=10 ErrMin= 2.54D-08 ErrMax= 2.54D-08 EMaxC= 1.00D-01 BMatC= 2.26D-13 BMatP= 6.97D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-03 0.375D-02 0.599D-02 0.590D-02-0.858D-02-0.340D-01 Coeff-Com: -0.393D-01-0.907D-02 0.398D+00 0.678D+00 Coeff: -0.471D-03 0.375D-02 0.599D-02 0.590D-02-0.858D-02-0.340D-01 Coeff: -0.393D-01-0.907D-02 0.398D+00 0.678D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=6.42D-09 MaxDP=1.50D-07 DE=-1.82D-12 OVMax= 3.45D-07 SCF Done: E(UB+HF-LYP) = -250.263448650 A.U. after 14 cycles Convg = 0.6422D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487109968542D+02 PE=-1.023577752975D+03 EE= 2.975685122224D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:24:04 2008, MaxMem= 62914560 cpu: 43.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1163 LenP2D= 5927. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:24:06 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:24:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:24:17 2008, MaxMem= 62914560 cpu: 10.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.67594613D+00 1.98387109D-03 6.96688089D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001716730 0.000737604 -0.000118317 2 6 -0.000886729 0.000053500 0.000462012 3 6 0.000027248 0.000052367 -0.000538271 4 6 0.000824588 -0.000414328 0.000569101 5 6 -0.001621407 0.000453232 -0.000266170 6 7 -0.000092429 -0.001333715 -0.000011290 7 1 -0.000002897 -0.000005219 0.000058068 8 1 -0.000148209 -0.000007890 -0.000068426 9 1 0.000061204 -0.000005343 0.000049714 10 1 -0.000093293 -0.000007693 0.000059541 11 1 0.000049313 0.000491466 -0.000317982 12 1 0.000120837 0.000201207 -0.000029999 13 1 0.000016041 -0.000161291 0.000127339 14 1 0.000098934 -0.000120594 -0.000125827 15 1 -0.000069929 0.000066697 0.000150508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716730 RMS 0.000499636 Leave Link 716 at Thu Jun 5 22:24:18 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000979668 RMS 0.000233905 Search for a local minimum. Step number 8 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 6 7 8 Trust test= 1.60D+00 RLast= 2.16D-01 DXMaxT set to 6.23D-01 Eigenvalues --- 0.00015 0.00322 0.00632 0.00760 0.01048 Eigenvalues --- 0.01573 0.01628 0.01663 0.01742 0.01828 Eigenvalues --- 0.01968 0.02705 0.04472 0.04996 0.07307 Eigenvalues --- 0.07870 0.14720 0.15366 0.15700 0.15994 Eigenvalues --- 0.16000 0.16004 0.16389 0.20193 0.21667 Eigenvalues --- 0.27113 0.35253 0.35330 0.35355 0.35397 Eigenvalues --- 0.35656 0.38487 0.38500 0.39736 0.41881 Eigenvalues --- 0.43803 0.46252 0.57223 0.928361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.79302928D-05. Quartic linear search produced a step of 1.18075. Iteration 1 RMS(Cart)= 0.02791004 RMS(Int)= 0.00173149 Iteration 2 RMS(Cart)= 0.00144787 RMS(Int)= 0.00045212 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00045209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67706 0.00038 -0.00065 -0.00002 -0.00069 2.67637 R2 2.51497 -0.00090 0.00118 -0.00021 0.00127 2.51624 R3 2.05101 0.00015 -0.00019 0.00007 -0.00011 2.05089 R4 6.22625 0.00007 0.00359 -0.00156 0.00185 6.22811 R5 2.66539 0.00006 -0.00009 0.00005 -0.00001 2.66538 R6 2.05101 -0.00004 0.00009 -0.00003 0.00007 2.05107 R7 2.66502 0.00008 -0.00026 0.00002 -0.00020 2.66483 R8 2.05282 0.00006 -0.00013 0.00003 -0.00010 2.05273 R9 2.67796 0.00030 -0.00037 0.00003 -0.00033 2.67763 R10 2.05105 -0.00004 0.00011 -0.00003 0.00008 2.05113 R11 2.51447 -0.00098 0.00112 -0.00019 0.00092 2.51539 R12 2.05249 0.00018 -0.00022 0.00010 -0.00011 2.05237 R13 6.34240 0.00000 0.01137 0.00319 0.01461 6.35701 R14 5.61927 -0.00019 -0.03230 -0.01755 -0.04982 5.56946 R15 6.81909 -0.00001 0.04294 0.01634 0.05923 6.87832 R16 1.40807 0.00007 0.00010 0.00010 0.00020 1.40827 R17 1.40774 0.00003 -0.00002 0.00002 0.00000 1.40775 A1 1.99405 0.00043 -0.00053 0.00027 -0.00033 1.99372 A2 2.18537 -0.00029 0.00014 -0.00010 0.00007 2.18544 A3 2.10371 -0.00015 0.00037 -0.00016 0.00025 2.10396 A4 0.97914 -0.00003 0.01449 0.00624 0.02071 0.99984 A5 2.07776 -0.00046 0.00098 -0.00024 0.00073 2.07849 A6 2.06616 0.00030 -0.00074 0.00018 -0.00056 2.06560 A7 2.13926 0.00015 -0.00023 0.00006 -0.00016 2.13910 A8 2.11258 0.00014 -0.00083 0.00018 -0.00062 2.11196 A9 2.08537 -0.00006 0.00037 -0.00009 0.00027 2.08564 A10 2.08523 -0.00008 0.00045 -0.00009 0.00034 2.08558 A11 2.07821 -0.00050 0.00111 -0.00028 0.00086 2.07907 A12 2.13944 0.00015 -0.00013 0.00008 -0.00006 2.13938 A13 2.06550 0.00035 -0.00099 0.00020 -0.00080 2.06469 A14 1.99333 0.00052 -0.00076 0.00029 -0.00053 1.99279 A15 2.18478 -0.00021 -0.00033 -0.00015 -0.00045 2.18433 A16 2.10505 -0.00031 0.00112 -0.00014 0.00101 2.10605 A17 0.53578 -0.00046 -0.01253 -0.00588 -0.01842 0.51736 A18 2.31025 -0.00014 -0.00012 -0.00023 -0.00038 2.30986 A19 2.77720 0.00014 0.01089 0.00495 0.01565 2.79285 A20 2.37144 -0.00014 -0.01432 -0.00619 -0.02052 2.35092 A21 1.17683 -0.00014 -0.00298 -0.00140 -0.00442 1.17241 A22 1.61564 -0.00001 0.01049 0.00440 0.01752 1.63316 A23 1.93119 -0.00017 -0.01579 -0.00729 -0.02517 1.90602 A24 1.64282 -0.00008 -0.00090 -0.00088 -0.00148 1.64134 A25 1.92954 -0.00019 -0.01093 -0.00453 -0.01553 1.91401 A26 3.13566 0.00002 -0.00544 -0.00184 -0.00701 3.12866 A27 3.13017 -0.00024 0.00302 -0.00119 0.00233 3.13250 D1 -0.00302 0.00003 -0.00569 -0.00074 -0.00636 -0.00938 D2 3.13493 0.00006 -0.00327 0.00000 -0.00305 3.13188 D3 -3.13261 -0.00005 -0.00400 -0.00102 -0.00527 -3.13788 D4 0.00534 -0.00002 -0.00158 -0.00028 -0.00196 0.00338 D5 2.45454 -0.00010 -0.10110 -0.04161 -0.14326 2.31128 D6 -0.69434 -0.00006 -0.10209 -0.04203 -0.14453 -0.83888 D7 0.01913 -0.00019 0.01332 0.00094 0.01411 0.03324 D8 3.07352 0.00005 -0.01462 -0.00159 -0.01668 3.05684 D9 -3.13384 -0.00011 0.01172 0.00121 0.01308 -3.12077 D10 -0.07946 0.00013 -0.01623 -0.00133 -0.01772 -0.09718 D11 -0.69430 -0.00006 -0.09558 -0.04005 -0.13597 -0.83027 D12 -0.00376 0.00003 0.00001 0.00001 0.00003 -0.00373 D13 3.14142 0.00002 0.00171 0.00082 0.00253 -3.13923 D14 -3.14155 0.00000 -0.00252 -0.00077 -0.00343 3.13821 D15 0.00364 -0.00002 -0.00082 0.00004 -0.00093 0.00271 D16 -0.00185 0.00002 0.00059 0.00069 0.00124 -0.00061 D17 -3.13363 -0.00006 0.00150 0.00011 0.00149 -3.13214 D18 3.13615 0.00004 -0.00111 -0.00012 -0.00126 3.13489 D19 0.00437 -0.00004 -0.00020 -0.00070 -0.00101 0.00336 D20 0.01368 -0.00013 0.00455 -0.00058 0.00395 0.01763 D21 -3.12058 -0.00011 0.00198 -0.00122 0.00043 -3.12015 D22 -3.13731 -0.00005 0.00368 -0.00003 0.00371 -3.13360 D23 0.01162 -0.00003 0.00111 -0.00067 0.00019 0.01181 D24 2.48073 -0.00004 -0.03024 -0.01227 -0.04290 2.43784 D25 -0.68209 -0.00004 -0.03056 -0.01196 -0.04257 -0.72466 D26 -0.02455 0.00023 -0.01273 -0.00027 -0.01288 -0.03743 D27 3.13712 -0.00002 -0.00066 -0.00143 -0.00246 3.13465 D28 3.11008 0.00021 -0.01030 0.00034 -0.00954 3.10054 D29 -0.01144 -0.00004 0.00177 -0.00082 0.00088 -0.01057 D30 -0.68447 0.00021 -0.03421 -0.01028 -0.04478 -0.72925 D31 2.38203 0.00010 -0.11414 -0.04363 -0.15681 2.22522 D32 2.36863 -0.00005 -0.11211 -0.04539 -0.15651 2.21212 D33 2.46839 -0.00010 -0.01188 -0.00962 -0.02092 2.44747 D34 2.38911 -0.00003 -0.03298 -0.01317 -0.04602 2.34309 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.161798 0.001800 NO RMS Displacement 0.028325 0.001200 NO Predicted change in Energy=-1.472364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:24:19 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252595 0.075718 -0.396992 2 6 0 0.092923 0.059876 1.010161 3 6 0 1.239142 -0.003153 1.829674 4 6 0 2.531660 -0.054700 1.268155 5 6 0 2.671940 -0.043321 -0.141782 6 7 0 1.519978 0.038674 -0.803634 7 1 0 1.124287 -0.017883 2.909741 8 1 0 -0.556862 0.125831 -1.118181 9 1 0 -0.913380 0.097329 1.415137 10 1 0 3.430272 -0.112293 1.874201 11 1 0 3.615492 -0.098437 -0.676771 12 1 0 0.768205 0.141381 -3.651519 13 1 0 0.259108 -0.384973 -3.789828 14 1 0 4.394626 -0.130992 -3.029870 15 1 0 4.926968 0.330328 -2.787502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416272 0.000000 3 C 2.436706 1.410458 0.000000 4 C 2.825573 2.455021 1.410165 0.000000 5 C 2.435679 2.826473 2.437450 1.416943 0.000000 6 N 1.331537 2.307984 2.648571 2.307494 1.331085 7 H 3.420978 2.162905 1.086256 2.162605 3.421647 8 H 1.085286 2.226300 3.454290 3.907193 3.377444 9 H 2.154942 1.085381 2.194376 3.451524 3.911304 10 H 3.910409 3.451682 2.194298 1.085409 2.154997 11 H 3.379007 3.908875 3.455198 2.226958 1.086068 12 H 3.295772 4.711042 5.503285 5.229857 3.997071 13 H 3.423977 4.823423 5.717085 5.554886 4.387109 14 H 4.912352 5.904485 5.795567 4.685027 3.363984 15 H 5.256342 6.153323 5.918580 4.725896 3.496370 6 7 8 9 10 6 N 0.000000 7 H 3.734826 0.000000 8 H 2.102332 4.367044 0.000000 9 H 3.293572 2.529664 2.558441 0.000000 10 H 3.292843 2.529589 4.990821 4.372870 0.000000 11 H 2.103823 4.367569 4.201628 4.992503 2.557725 12 H 2.947229 6.572845 2.858994 5.338602 6.138773 13 H 3.269041 6.765169 2.839793 5.357145 6.497066 14 H 3.639851 6.781363 5.313920 6.927131 4.998024 15 H 3.953274 6.858586 5.735926 7.199037 4.916044 11 12 13 14 15 11 H 0.000000 12 H 4.124764 0.000000 13 H 4.586779 0.745224 0.000000 14 H 2.478948 3.689386 4.212428 0.000000 15 H 2.521704 4.251769 4.827550 0.744947 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.6817958 3.5172267 2.0152367 Leave Link 202 at Thu Jun 5 22:24:21 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.0447797182 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:24:23 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1164 LenP2D= 5925. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 940 NPtTot= 119160 NUsed= 125801 NTot= 125833 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:24:25 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:24:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.311062568287 Leave Link 401 at Thu Jun 5 22:24:28 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125800 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764339. IEnd= 161838 IEndB= 161838 NGot= 62914560 MDV= 55865593 LenX= 55865593 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= -250.263194394747 DIIS: error= 1.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263194394747 IErMin= 1 ErrMin= 1.43D-03 ErrMax= 1.43D-03 EMaxC= 1.00D-01 BMatC= 5.20D-04 BMatP= 5.20D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 GapD= 0.101 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.13D-04 MaxDP=3.14D-03 OVMax= 4.57D-03 Cycle 2 Pass 0 IDiag 1: E= -250.263472094254 Delta-E= -0.000277699508 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263472094254 IErMin= 2 ErrMin= 1.51D-04 ErrMax= 1.51D-04 EMaxC= 1.00D-01 BMatC= 6.80D-06 BMatP= 5.20D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.674D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.673D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.53D-05 MaxDP=6.84D-04 DE=-2.78D-04 OVMax= 1.40D-03 Cycle 3 Pass 0 IDiag 1: E= -250.263472527576 Delta-E= -0.000000433321 Rises=F Damp=F DIIS: error= 3.11D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263472527576 IErMin= 2 ErrMin= 1.51D-04 ErrMax= 3.11D-04 EMaxC= 1.00D-01 BMatC= 1.26D-05 BMatP= 6.80D-06 IDIUse=3 WtCom= 3.62D-01 WtEn= 6.38D-01 Coeff-Com: -0.512D-01 0.683D+00 0.369D+00 Coeff-En: 0.000D+00 0.452D+00 0.548D+00 Coeff: -0.185D-01 0.536D+00 0.483D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=6.71D-04 DE=-4.33D-07 OVMax= 1.17D-03 Cycle 4 Pass 0 IDiag 1: E= -250.263475295045 Delta-E= -0.000002767470 Rises=F Damp=F DIIS: error= 1.66D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263475295045 IErMin= 2 ErrMin= 1.51D-04 ErrMax= 1.66D-04 EMaxC= 1.00D-01 BMatC= 3.30D-06 BMatP= 6.80D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03 Coeff-Com: -0.650D-03-0.294D-01 0.339D+00 0.691D+00 Coeff-En: 0.000D+00 0.000D+00 0.255D+00 0.745D+00 Coeff: -0.649D-03-0.293D-01 0.339D+00 0.691D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.49D-05 MaxDP=2.49D-04 DE=-2.77D-06 OVMax= 5.28D-04 Cycle 5 Pass 0 IDiag 1: E= -250.263476327932 Delta-E= -0.000001032886 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263476327932 IErMin= 5 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 6.26D-08 BMatP= 3.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-02-0.607D-01 0.147D+00 0.355D+00 0.555D+00 Coeff: 0.307D-02-0.607D-01 0.147D+00 0.355D+00 0.555D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=5.50D-05 DE=-1.03D-06 OVMax= 1.64D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.263473181658 Delta-E= 0.000003146274 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263473181658 IErMin= 1 ErrMin= 2.08D-05 ErrMax= 2.08D-05 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.40D-06 MaxDP=5.50D-05 DE= 3.15D-06 OVMax= 2.19D-04 Cycle 7 Pass 1 IDiag 1: E= -250.263473245769 Delta-E= -0.000000064111 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263473245769 IErMin= 2 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 5.08D-08 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.297D+00 0.703D+00 Coeff: 0.297D+00 0.703D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=6.04D-05 DE=-6.41D-08 OVMax= 1.24D-04 Cycle 8 Pass 1 IDiag 1: E= -250.263473245089 Delta-E= 0.000000000680 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.263473245769 IErMin= 2 ErrMin= 1.81D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 6.29D-08 BMatP= 5.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-01 0.541D+00 0.496D+00 Coeff: -0.363D-01 0.541D+00 0.496D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=3.19D-05 DE= 6.80D-10 OVMax= 8.36D-05 Cycle 9 Pass 1 IDiag 1: E= -250.263473266098 Delta-E= -0.000000021009 Rises=F Damp=F DIIS: error= 3.09D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263473266098 IErMin= 4 ErrMin= 3.09D-06 ErrMax= 3.09D-06 EMaxC= 1.00D-01 BMatC= 1.52D-09 BMatP= 5.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.299D-01 0.259D+00 0.255D+00 0.516D+00 Coeff: -0.299D-01 0.259D+00 0.255D+00 0.516D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.76D-07 MaxDP=1.13D-05 DE=-2.10D-08 OVMax= 2.87D-05 Cycle 10 Pass 1 IDiag 1: E= -250.263473266979 Delta-E= -0.000000000880 Rises=F Damp=F DIIS: error= 2.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263473266979 IErMin= 5 ErrMin= 2.49D-06 ErrMax= 2.49D-06 EMaxC= 1.00D-01 BMatC= 3.20D-10 BMatP= 1.52D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-02-0.122D+00-0.106D+00 0.197D+00 0.103D+01 Coeff: 0.476D-02-0.122D+00-0.106D+00 0.197D+00 0.103D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=7.16D-07 MaxDP=2.10D-05 DE=-8.80D-10 OVMax= 5.27D-05 Cycle 11 Pass 1 IDiag 1: E= -250.263473267716 Delta-E= -0.000000000738 Rises=F Damp=F DIIS: error= 9.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263473267716 IErMin= 6 ErrMin= 9.18D-07 ErrMax= 9.18D-07 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 3.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-01-0.156D+00-0.145D+00-0.678D-01 0.562D+00 0.795D+00 Coeff: 0.118D-01-0.156D+00-0.145D+00-0.678D-01 0.562D+00 0.795D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=4.56D-07 MaxDP=1.34D-05 DE=-7.38D-10 OVMax= 3.34D-05 Cycle 12 Pass 1 IDiag 1: E= -250.263473267920 Delta-E= -0.000000000203 Rises=F Damp=F DIIS: error= 5.42D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263473267920 IErMin= 7 ErrMin= 5.42D-07 ErrMax= 5.42D-07 EMaxC= 1.00D-01 BMatC= 4.00D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.638D-02-0.701D-01-0.656D-01-0.793D-01 0.131D+00 0.501D+00 Coeff-Com: 0.576D+00 Coeff: 0.638D-02-0.701D-01-0.656D-01-0.793D-01 0.131D+00 0.501D+00 Coeff: 0.576D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=3.99D-06 DE=-2.03D-10 OVMax= 1.00D-05 Cycle 13 Pass 1 IDiag 1: E= -250.263473267945 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.263473267945 IErMin= 8 ErrMin= 1.53D-07 ErrMax= 1.53D-07 EMaxC= 1.00D-01 BMatC= 5.69D-12 BMatP= 4.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D-03 0.196D-02 0.240D-02-0.249D-01-0.778D-01 0.725D-01 Coeff-Com: 0.316D+00 0.710D+00 Coeff: 0.355D-03 0.196D-02 0.240D-02-0.249D-01-0.778D-01 0.725D-01 Coeff: 0.316D+00 0.710D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.44D-08 MaxDP=1.65D-06 DE=-2.47D-11 OVMax= 4.01D-06 Cycle 14 Pass 1 IDiag 1: E= -250.263473267950 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.07D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.263473267950 IErMin= 9 ErrMin= 4.07D-08 ErrMax= 4.07D-08 EMaxC= 1.00D-01 BMatC= 2.76D-13 BMatP= 5.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-03 0.792D-02 0.755D-02 0.437D-02-0.342D-01-0.361D-01 Coeff-Com: 0.825D-02 0.157D+00 0.885D+00 Coeff: -0.612D-03 0.792D-02 0.755D-02 0.437D-02-0.342D-01-0.361D-01 Coeff: 0.825D-02 0.157D+00 0.885D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=3.91D-07 DE=-5.12D-12 OVMax= 9.07D-07 Cycle 15 Pass 1 IDiag 1: E= -250.263473267950 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.36D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.263473267950 IErMin=10 ErrMin= 2.36D-08 ErrMax= 2.36D-08 EMaxC= 1.00D-01 BMatC= 1.34D-13 BMatP= 2.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-03 0.392D-02 0.363D-02 0.657D-02-0.610D-02-0.312D-01 Coeff-Com: -0.458D-01-0.240D-01 0.484D+00 0.609D+00 Coeff: -0.382D-03 0.392D-02 0.363D-02 0.657D-02-0.610D-02-0.312D-01 Coeff: -0.458D-01-0.240D-01 0.484D+00 0.609D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=5.25D-09 MaxDP=1.04D-07 DE=-5.12D-13 OVMax= 2.94D-07 SCF Done: E(UB+HF-LYP) = -250.263473268 A.U. after 15 cycles Convg = 0.5248D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487094439637D+02 PE=-1.023601142596D+03 EE= 2.975834456463D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:24:53 2008, MaxMem= 62914560 cpu: 46.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1164 LenP2D= 5925. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:24:54 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:24:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:25:02 2008, MaxMem= 62914560 cpu: 10.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.65456452D+00-1.79556491D-03 6.90844988D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002396558 0.001163453 -0.000289271 2 6 -0.001167280 -0.000127770 0.000677832 3 6 0.000016111 0.000047129 -0.000701089 4 6 0.001096926 -0.000500549 0.000774965 5 6 -0.002145791 0.000942575 -0.000360519 6 7 -0.000211437 -0.002191957 0.000005982 7 1 -0.000000903 0.000014472 0.000078266 8 1 -0.000147598 0.000104692 -0.000122944 9 1 0.000089550 0.000000782 0.000084224 10 1 -0.000136446 -0.000020232 0.000096372 11 1 0.000042185 0.000573006 -0.000440830 12 1 0.000143353 0.000239074 -0.000027499 13 1 0.000009718 -0.000185468 0.000181372 14 1 0.000084762 -0.000126333 -0.000126715 15 1 -0.000069708 0.000067128 0.000169854 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396558 RMS 0.000713132 Leave Link 716 at Thu Jun 5 22:25:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001322055 RMS 0.000324676 Search for a local minimum. Step number 9 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Trust test= 1.67D+00 RLast= 3.57D-01 DXMaxT set to 8.80D-01 Eigenvalues --- 0.00009 0.00331 0.00591 0.00765 0.01051 Eigenvalues --- 0.01574 0.01628 0.01662 0.01742 0.01844 Eigenvalues --- 0.01970 0.03044 0.04440 0.05046 0.07396 Eigenvalues --- 0.08103 0.14668 0.15203 0.15671 0.15996 Eigenvalues --- 0.16000 0.16006 0.16512 0.20140 0.21666 Eigenvalues --- 0.27046 0.35253 0.35329 0.35355 0.35399 Eigenvalues --- 0.35637 0.38487 0.38500 0.39735 0.41803 Eigenvalues --- 0.43803 0.46297 0.57256 0.998471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.69984869D-05. Quartic linear search produced a step of 1.20298. Iteration 1 RMS(Cart)= 0.04262807 RMS(Int)= 0.00973096 Iteration 2 RMS(Cart)= 0.00619261 RMS(Int)= 0.00106046 Iteration 3 RMS(Cart)= 0.00014120 RMS(Int)= 0.00104808 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00104808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67637 0.00057 -0.00083 -0.00001 -0.00087 2.67549 R2 2.51624 -0.00132 0.00152 -0.00035 0.00176 2.51800 R3 2.05089 0.00020 -0.00014 0.00006 -0.00008 2.05082 R4 6.22811 0.00003 0.00223 -0.00308 -0.00129 6.22682 R5 2.66538 0.00006 -0.00001 0.00004 0.00010 2.66548 R6 2.05107 -0.00005 0.00008 -0.00003 0.00005 2.05112 R7 2.66483 0.00010 -0.00024 -0.00003 -0.00015 2.66467 R8 2.05273 0.00008 -0.00012 0.00003 -0.00009 2.05264 R9 2.67763 0.00046 -0.00040 0.00007 -0.00029 2.67734 R10 2.05113 -0.00006 0.00009 -0.00004 0.00006 2.05118 R11 2.51539 -0.00132 0.00111 -0.00017 0.00091 2.51629 R12 2.05237 0.00023 -0.00014 0.00010 -0.00004 2.05233 R13 6.35701 0.00001 0.01757 0.00357 0.02132 6.37833 R14 5.56946 -0.00022 -0.05993 -0.02525 -0.08500 5.48446 R15 6.87832 -0.00006 0.07125 0.02183 0.09288 6.97120 R16 1.40827 0.00009 0.00024 0.00016 0.00040 1.40867 R17 1.40775 0.00004 0.00000 0.00002 0.00002 1.40777 A1 1.99372 0.00059 -0.00040 0.00032 -0.00023 1.99349 A2 2.18544 -0.00036 0.00009 -0.00004 0.00010 2.18553 A3 2.10396 -0.00023 0.00030 -0.00028 0.00012 2.10408 A4 0.99984 -0.00011 0.02491 0.00865 0.03349 1.03333 A5 2.07849 -0.00061 0.00088 -0.00020 0.00064 2.07913 A6 2.06560 0.00042 -0.00067 0.00022 -0.00045 2.06514 A7 2.13910 0.00019 -0.00020 -0.00002 -0.00019 2.13890 A8 2.11196 0.00017 -0.00074 0.00011 -0.00055 2.11141 A9 2.08564 -0.00007 0.00032 -0.00005 0.00022 2.08586 A10 2.08558 -0.00009 0.00041 -0.00005 0.00031 2.08589 A11 2.07907 -0.00066 0.00104 -0.00027 0.00084 2.07991 A12 2.13938 0.00018 -0.00007 0.00001 -0.00009 2.13928 A13 2.06469 0.00049 -0.00097 0.00026 -0.00074 2.06395 A14 1.99279 0.00069 -0.00064 0.00034 -0.00047 1.99233 A15 2.18433 -0.00026 -0.00055 -0.00015 -0.00061 2.18372 A16 2.10605 -0.00043 0.00121 -0.00019 0.00108 2.10713 A17 0.51736 -0.00062 -0.02216 -0.00818 -0.03034 0.48702 A18 2.30986 -0.00018 -0.00046 -0.00030 -0.00072 2.30914 A19 2.79285 0.00017 0.01883 0.00693 0.02536 2.81821 A20 2.35092 -0.00019 -0.02468 -0.00863 -0.03340 2.31752 A21 1.17241 -0.00020 -0.00532 -0.00193 -0.00744 1.16497 A22 1.63316 -0.00001 0.02108 0.00691 0.03410 1.66726 A23 1.90602 -0.00022 -0.03027 -0.01084 -0.04560 1.86042 A24 1.64134 -0.00010 -0.00178 -0.00126 -0.00238 1.63896 A25 1.91401 -0.00022 -0.01868 -0.00610 -0.02490 1.88911 A26 3.12866 0.00009 -0.00843 -0.00199 -0.00984 3.11882 A27 3.13250 -0.00033 0.00281 -0.00142 0.00244 3.13494 D1 -0.00938 0.00011 -0.00765 -0.00033 -0.00775 -0.01713 D2 3.13188 0.00010 -0.00367 -0.00025 -0.00334 3.12854 D3 -3.13788 -0.00001 -0.00634 -0.00053 -0.00736 3.13795 D4 0.00338 -0.00002 -0.00235 -0.00045 -0.00295 0.00043 D5 2.31128 -0.00011 -0.17234 -0.05430 -0.22810 2.08318 D6 -0.83888 -0.00006 -0.17387 -0.05555 -0.23060 -1.06948 D7 0.03324 -0.00034 0.01698 -0.00029 0.01634 0.04958 D8 3.05684 0.00006 -0.02006 -0.00226 -0.02335 3.03349 D9 -3.12077 -0.00023 0.01573 -0.00010 0.01596 -3.10480 D10 -0.09718 0.00017 -0.02131 -0.00207 -0.02372 -0.12089 D11 -0.83027 -0.00013 -0.16357 -0.05311 -0.21741 -1.04769 D12 -0.00373 0.00002 0.00004 0.00058 0.00058 -0.00315 D13 -3.13923 -0.00001 0.00304 -0.00034 0.00269 -3.13654 D14 3.13821 0.00003 -0.00412 0.00050 -0.00402 3.13418 D15 0.00271 0.00000 -0.00112 -0.00042 -0.00191 0.00080 D16 -0.00061 0.00001 0.00149 -0.00027 0.00111 0.00050 D17 -3.13214 -0.00006 0.00179 -0.00064 0.00092 -3.13121 D18 3.13489 0.00005 -0.00152 0.00064 -0.00100 3.13388 D19 0.00336 -0.00003 -0.00121 0.00028 -0.00119 0.00217 D20 0.01763 -0.00016 0.00475 -0.00025 0.00455 0.02217 D21 -3.12015 -0.00007 0.00052 -0.00042 -0.00059 -3.12074 D22 -3.13360 -0.00010 0.00447 0.00010 0.00473 -3.12887 D23 0.01181 -0.00001 0.00023 -0.00007 -0.00041 0.01140 D24 2.43784 0.00001 -0.05160 -0.01491 -0.06738 2.37046 D25 -0.72466 -0.00005 -0.05121 -0.01522 -0.06652 -0.79118 D26 -0.03743 0.00037 -0.01549 0.00058 -0.01469 -0.05212 D27 3.13465 -0.00002 -0.00296 -0.00274 -0.00652 3.12814 D28 3.10054 0.00028 -0.01147 0.00074 -0.00981 3.09073 D29 -0.01057 -0.00010 0.00106 -0.00258 -0.00163 -0.01220 D30 -0.72925 0.00026 -0.05387 -0.01383 -0.06828 -0.79753 D31 2.22522 0.00018 -0.18864 -0.05525 -0.24138 1.98384 D32 2.21212 -0.00003 -0.18827 -0.05857 -0.24416 1.96796 D33 2.44747 -0.00017 -0.02517 -0.01301 -0.03686 2.41061 D34 2.34309 -0.00003 -0.05536 -0.01754 -0.07267 2.27042 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.293950 0.001800 NO RMS Displacement 0.046964 0.001200 NO Predicted change in Energy=-2.166361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:25:05 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.218512 0.087531 -0.379275 2 6 0 0.083015 0.070169 1.029929 3 6 0 1.242163 -0.003622 1.830220 4 6 0 2.524383 -0.063666 1.246575 5 6 0 2.641858 -0.048590 -0.165256 6 7 0 1.479710 0.050556 -0.807631 7 1 0 1.145237 -0.022101 2.911937 8 1 0 -0.603054 0.139017 -1.086479 9 1 0 -0.916256 0.110658 1.451740 10 1 0 3.432677 -0.130459 1.837096 11 1 0 3.576485 -0.109021 -0.715091 12 1 0 0.788437 0.179638 -3.623397 13 1 0 0.414660 -0.446074 -3.779749 14 1 0 4.412144 -0.142675 -3.037478 15 1 0 4.916983 0.352021 -2.802150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415809 0.000000 3 C 2.436809 1.410509 0.000000 4 C 2.825471 2.454613 1.410083 0.000000 5 C 2.436583 2.826702 2.437845 1.416790 0.000000 6 N 1.332470 2.308195 2.649079 2.307412 1.331564 7 H 3.420952 2.163050 1.086209 2.162684 3.421943 8 H 1.085246 2.225896 3.454317 3.907055 3.378358 9 H 2.154263 1.085407 2.194330 3.451156 3.911549 10 H 3.910330 3.451378 2.194194 1.085438 2.154417 11 H 3.380442 3.909160 3.455253 2.226456 1.086047 12 H 3.295092 4.707764 5.475526 5.175841 3.930140 13 H 3.447671 4.848660 5.687906 5.464531 4.264149 14 H 4.970472 5.943943 5.810559 4.682200 3.375267 15 H 5.293006 6.175072 5.923650 4.721176 3.505695 6 7 8 9 10 6 N 0.000000 7 H 3.735283 0.000000 8 H 2.103209 4.366900 0.000000 9 H 3.293786 2.529734 2.557628 0.000000 10 H 3.292633 2.529705 4.990695 4.372627 0.000000 11 H 2.104874 4.367362 4.203332 4.992809 2.556325 12 H 2.902251 6.548175 2.893761 5.354228 6.074961 13 H 3.196007 6.744788 2.937989 5.426765 6.384121 14 H 3.689002 6.788429 5.388688 6.972024 4.972020 15 H 3.985453 6.856882 5.784437 7.223609 4.894748 11 12 13 14 15 11 H 0.000000 12 H 4.039156 0.000000 13 H 4.416206 0.745434 0.000000 14 H 2.468389 3.684894 4.077119 0.000000 15 H 2.522957 4.212963 4.675850 0.744960 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.7251232 3.4965836 2.0182324 Leave Link 202 at Thu Jun 5 22:25:08 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.0822107111 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:25:09 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1164 LenP2D= 5930. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 940 NPtTot= 119160 NUsed= 125801 NTot= 125833 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:25:11 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:25:12 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.310462896320 Leave Link 401 at Thu Jun 5 22:25:14 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125800 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764339. IEnd= 161838 IEndB= 161838 NGot= 62914560 MDV= 55865593 LenX= 55865593 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= -250.262814534720 DIIS: error= 2.38D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.262814534720 IErMin= 1 ErrMin= 2.38D-03 ErrMax= 2.38D-03 EMaxC= 1.00D-01 BMatC= 1.32D-03 BMatP= 1.32D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.38D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 GapD= 0.102 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.91D-04 MaxDP=4.45D-03 OVMax= 7.49D-03 Cycle 2 Pass 0 IDiag 1: E= -250.263497609979 Delta-E= -0.000683075259 Rises=F Damp=F DIIS: error= 2.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263497609979 IErMin= 2 ErrMin= 2.30D-04 ErrMax= 2.30D-04 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 1.32D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03 Coeff-Com: -0.671D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.670D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.100 Goal= None Shift= 0.000 RMSDP=8.61D-05 MaxDP=1.14D-03 DE=-6.83D-04 OVMax= 2.02D-03 Cycle 3 Pass 0 IDiag 1: E= -250.263498734370 Delta-E= -0.000001124391 Rises=F Damp=F DIIS: error= 4.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263498734370 IErMin= 2 ErrMin= 2.30D-04 ErrMax= 4.31D-04 EMaxC= 1.00D-01 BMatC= 2.86D-05 BMatP= 1.58D-05 IDIUse=3 WtCom= 3.25D-01 WtEn= 6.75D-01 Coeff-Com: -0.504D-01 0.684D+00 0.366D+00 Coeff-En: 0.000D+00 0.447D+00 0.553D+00 Coeff: -0.164D-01 0.524D+00 0.492D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=5.88D-05 MaxDP=1.01D-03 DE=-1.12D-06 OVMax= 1.95D-03 Cycle 4 Pass 0 IDiag 1: E= -250.263504934704 Delta-E= -0.000006200333 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263504934704 IErMin= 2 ErrMin= 2.30D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 8.23D-06 BMatP= 1.58D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03 Coeff-Com: 0.167D-02-0.617D-01 0.351D+00 0.709D+00 Coeff-En: 0.000D+00 0.000D+00 0.271D+00 0.729D+00 Coeff: 0.166D-02-0.616D-01 0.351D+00 0.709D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.36D-05 MaxDP=3.40D-04 DE=-6.20D-06 OVMax= 7.58D-04 Cycle 5 Pass 0 IDiag 1: E= -250.263507540809 Delta-E= -0.000002606106 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263507540809 IErMin= 5 ErrMin= 2.15D-05 ErrMax= 2.15D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 8.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-02-0.727D-01 0.156D+00 0.365D+00 0.548D+00 Coeff: 0.385D-02-0.727D-01 0.156D+00 0.365D+00 0.548D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=7.84D-05 DE=-2.61D-06 OVMax= 2.00D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.263511906653 Delta-E= -0.000004365844 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263511906653 IErMin= 1 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 1.48D-07 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=4.78D-06 MaxDP=7.84D-05 DE=-4.37D-06 OVMax= 2.73D-04 Cycle 7 Pass 1 IDiag 1: E= -250.263511961566 Delta-E= -0.000000054913 Rises=F Damp=F DIIS: error= 2.48D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263511961566 IErMin= 1 ErrMin= 2.36D-05 ErrMax= 2.48D-05 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.48D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D+00 0.535D+00 Coeff: 0.465D+00 0.535D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=6.69D-05 DE=-5.49D-08 OVMax= 1.45D-04 Cycle 8 Pass 1 IDiag 1: E= -250.263511987915 Delta-E= -0.000000026349 Rises=F Damp=F DIIS: error= 1.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263511987915 IErMin= 3 ErrMin= 1.63D-05 ErrMax= 1.63D-05 EMaxC= 1.00D-01 BMatC= 5.24D-08 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.324D-01 0.396D+00 0.636D+00 Coeff: -0.324D-01 0.396D+00 0.636D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.20D-06 MaxDP=3.62D-05 DE=-2.63D-08 OVMax= 1.04D-04 Cycle 9 Pass 1 IDiag 1: E= -250.263512006851 Delta-E= -0.000000018936 Rises=F Damp=F DIIS: error= 3.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263512006851 IErMin= 4 ErrMin= 3.37D-06 ErrMax= 3.37D-06 EMaxC= 1.00D-01 BMatC= 2.63D-09 BMatP= 5.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-01 0.197D+00 0.343D+00 0.496D+00 Coeff: -0.356D-01 0.197D+00 0.343D+00 0.496D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=6.05D-07 MaxDP=1.33D-05 DE=-1.89D-08 OVMax= 3.40D-05 Cycle 10 Pass 1 IDiag 1: E= -250.263512008303 Delta-E= -0.000000001451 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263512008303 IErMin= 5 ErrMin= 2.93D-06 ErrMax= 2.93D-06 EMaxC= 1.00D-01 BMatC= 4.36D-10 BMatP= 2.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.341D-02-0.970D-01-0.149D+00 0.141D+00 0.110D+01 Coeff: 0.341D-02-0.970D-01-0.149D+00 0.141D+00 0.110D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=9.54D-07 MaxDP=2.62D-05 DE=-1.45D-09 OVMax= 6.55D-05 Cycle 11 Pass 1 IDiag 1: E= -250.263512009473 Delta-E= -0.000000001170 Rises=F Damp=F DIIS: error= 9.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263512009473 IErMin= 6 ErrMin= 9.81D-07 ErrMax= 9.81D-07 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 4.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.121D+00-0.196D+00-0.797D-01 0.642D+00 0.741D+00 Coeff: 0.123D-01-0.121D+00-0.196D+00-0.797D-01 0.642D+00 0.741D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=5.48D-07 MaxDP=1.50D-05 DE=-1.17D-09 OVMax= 3.73D-05 Cycle 12 Pass 1 IDiag 1: E= -250.263512009761 Delta-E= -0.000000000288 Rises=F Damp=F DIIS: error= 5.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263512009761 IErMin= 7 ErrMin= 5.58D-07 ErrMax= 5.58D-07 EMaxC= 1.00D-01 BMatC= 5.97D-11 BMatP= 1.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.717D-02-0.558D-01-0.908D-01-0.778D-01 0.174D+00 0.473D+00 Coeff-Com: 0.570D+00 Coeff: 0.717D-02-0.558D-01-0.908D-01-0.778D-01 0.174D+00 0.473D+00 Coeff: 0.570D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=4.62D-06 DE=-2.88D-10 OVMax= 1.16D-05 Cycle 13 Pass 1 IDiag 1: E= -250.263512009799 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 1.59D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.263512009799 IErMin= 8 ErrMin= 1.59D-07 ErrMax= 1.59D-07 EMaxC= 1.00D-01 BMatC= 6.10D-12 BMatP= 5.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-03 0.183D-02 0.409D-02-0.166D-01-0.712D-01 0.517D-01 Coeff-Com: 0.268D+00 0.762D+00 Coeff: 0.407D-03 0.183D-02 0.409D-02-0.166D-01-0.712D-01 0.517D-01 Coeff: 0.268D+00 0.762D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=5.97D-08 MaxDP=1.80D-06 DE=-3.82D-11 OVMax= 4.31D-06 Cycle 14 Pass 1 IDiag 1: E= -250.263512009805 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 5.68D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.263512009805 IErMin= 9 ErrMin= 5.68D-08 ErrMax= 5.68D-08 EMaxC= 1.00D-01 BMatC= 4.70D-13 BMatP= 6.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-03 0.695D-02 0.114D-01 0.637D-02-0.400D-01-0.413D-01 Coeff-Com: -0.196D-02 0.192D+00 0.868D+00 Coeff: -0.739D-03 0.695D-02 0.114D-01 0.637D-02-0.400D-01-0.413D-01 Coeff: -0.196D-02 0.192D+00 0.868D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=4.75D-07 DE=-5.85D-12 OVMax= 1.10D-06 Cycle 15 Pass 1 IDiag 1: E= -250.263512009806 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.263512009806 IErMin=10 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D-01 BMatC= 2.32D-13 BMatP= 4.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-03 0.358D-02 0.563D-02 0.694D-02-0.918D-02-0.334D-01 Coeff-Com: -0.521D-01-0.313D-01 0.494D+00 0.616D+00 Coeff: -0.489D-03 0.358D-02 0.563D-02 0.694D-02-0.918D-02-0.334D-01 Coeff: -0.521D-01-0.313D-01 0.494D+00 0.616D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=7.65D-09 MaxDP=1.50D-07 DE=-7.96D-13 OVMax= 4.57D-07 SCF Done: E(UB+HF-LYP) = -250.263512010 A.U. after 15 cycles Convg = 0.7647D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487070609721D+02 PE=-1.023682413263D+03 EE= 2.976296295695D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:25:38 2008, MaxMem= 62914560 cpu: 45.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1164 LenP2D= 5930. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:25:39 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:25:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:25:47 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.61969813D+00-6.21310097D-03 6.78327670D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003204081 0.001621806 -0.000518624 2 6 -0.001403988 -0.000372752 0.000898190 3 6 0.000007262 0.000116618 -0.000845878 4 6 0.001341098 -0.000620125 0.000949369 5 6 -0.002615691 0.001556273 -0.000385465 6 7 -0.000525257 -0.003192447 -0.000027064 7 1 0.000002420 0.000014928 0.000093408 8 1 -0.000143326 0.000246332 -0.000166389 9 1 0.000118976 0.000008302 0.000125813 10 1 -0.000177548 -0.000044368 0.000140361 11 1 0.000014174 0.000653521 -0.000567959 12 1 0.000180298 0.000299651 -0.000030496 13 1 -0.000000944 -0.000220980 0.000266102 14 1 0.000072331 -0.000128283 -0.000127217 15 1 -0.000073886 0.000061523 0.000195852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003204081 RMS 0.000955172 Leave Link 716 at Thu Jun 5 22:25:49 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001876183 RMS 0.000425968 Search for a local minimum. Step number 10 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 Trust test= 1.79D+00 RLast= 5.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00005 0.00342 0.00590 0.00774 0.01053 Eigenvalues --- 0.01571 0.01624 0.01659 0.01743 0.01832 Eigenvalues --- 0.01970 0.02998 0.04472 0.05132 0.07438 Eigenvalues --- 0.08119 0.14602 0.14966 0.15636 0.15997 Eigenvalues --- 0.16000 0.16005 0.16536 0.20045 0.21666 Eigenvalues --- 0.26343 0.35253 0.35328 0.35355 0.35399 Eigenvalues --- 0.35583 0.38488 0.38500 0.39732 0.41618 Eigenvalues --- 0.43803 0.46167 0.57350 0.889651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.51865632D-05. Quartic linear search produced a step of 1.14856. Iteration 1 RMS(Cart)= 0.05756559 RMS(Int)= 0.04010806 Iteration 2 RMS(Cart)= 0.02293352 RMS(Int)= 0.00280015 Iteration 3 RMS(Cart)= 0.00172508 RMS(Int)= 0.00192355 Iteration 4 RMS(Cart)= 0.00000518 RMS(Int)= 0.00192355 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00192355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67549 0.00078 -0.00100 0.00001 -0.00110 2.67439 R2 2.51800 -0.00188 0.00202 -0.00065 0.00208 2.52008 R3 2.05082 0.00023 -0.00009 0.00010 0.00001 2.05083 R4 6.22682 0.00000 -0.00148 -0.00580 -0.00824 6.21858 R5 2.66548 0.00003 0.00011 0.00005 0.00031 2.66579 R6 2.05112 -0.00006 0.00006 -0.00005 0.00001 2.05113 R7 2.66467 0.00008 -0.00018 -0.00006 0.00001 2.66468 R8 2.05264 0.00009 -0.00010 0.00004 -0.00006 2.05257 R9 2.67734 0.00061 -0.00033 0.00014 -0.00010 2.67724 R10 2.05118 -0.00007 0.00006 -0.00006 0.00001 2.05119 R11 2.51629 -0.00162 0.00104 -0.00034 0.00062 2.51691 R12 2.05233 0.00026 -0.00004 0.00015 0.00010 2.05244 R13 6.37833 0.00001 0.02449 0.00453 0.02963 6.40796 R14 5.48446 -0.00028 -0.09762 -0.04235 -0.13927 5.34519 R15 6.97120 -0.00009 0.10668 0.03385 0.13993 7.11113 R16 1.40867 0.00013 0.00046 0.00032 0.00078 1.40944 R17 1.40777 0.00005 0.00003 0.00002 0.00005 1.40782 A1 1.99349 0.00077 -0.00026 0.00068 0.00022 1.99371 A2 2.18553 -0.00043 0.00011 0.00003 0.00019 2.18572 A3 2.10408 -0.00034 0.00014 -0.00071 -0.00039 2.10369 A4 1.03333 -0.00016 0.03846 0.01410 0.05235 1.08568 A5 2.07913 -0.00074 0.00073 -0.00037 0.00025 2.07939 A6 2.06514 0.00053 -0.00052 0.00047 -0.00005 2.06510 A7 2.13890 0.00020 -0.00022 -0.00010 -0.00024 2.13867 A8 2.11141 0.00017 -0.00063 0.00019 -0.00030 2.11111 A9 2.08586 -0.00007 0.00026 -0.00009 0.00010 2.08596 A10 2.08589 -0.00009 0.00036 -0.00010 0.00018 2.08606 A11 2.07991 -0.00083 0.00096 -0.00050 0.00057 2.08048 A12 2.13928 0.00020 -0.00011 -0.00005 -0.00021 2.13908 A13 2.06395 0.00063 -0.00085 0.00055 -0.00036 2.06359 A14 1.99233 0.00088 -0.00054 0.00073 -0.00020 1.99213 A15 2.18372 -0.00032 -0.00070 -0.00025 -0.00072 2.18300 A16 2.10713 -0.00057 0.00124 -0.00048 0.00090 2.10804 A17 0.48702 -0.00081 -0.03484 -0.01343 -0.04824 0.43878 A18 2.30914 -0.00024 -0.00083 -0.00062 -0.00114 2.30800 A19 2.81821 0.00025 0.02913 0.01146 0.03978 2.85799 A20 2.31752 -0.00027 -0.03836 -0.01426 -0.05314 2.26438 A21 1.16497 -0.00028 -0.00854 -0.00342 -0.01271 1.15226 A22 1.66726 -0.00004 0.03916 0.01434 0.06383 1.73109 A23 1.86042 -0.00027 -0.05237 -0.01955 -0.07811 1.78231 A24 1.63896 -0.00013 -0.00274 -0.00207 -0.00363 1.63533 A25 1.88911 -0.00025 -0.02860 -0.00932 -0.03806 1.85105 A26 3.11882 0.00016 -0.01130 -0.00229 -0.01256 3.10626 A27 3.13494 -0.00043 0.00281 -0.00158 0.00339 3.13833 D1 -0.01713 0.00020 -0.00890 0.00185 -0.00631 -0.02345 D2 3.12854 0.00014 -0.00384 0.00084 -0.00149 3.12705 D3 3.13795 0.00005 -0.00845 0.00134 -0.00804 3.12991 D4 0.00043 -0.00001 -0.00339 0.00033 -0.00321 -0.00277 D5 2.08318 -0.00011 -0.26199 -0.08702 -0.35281 1.73037 D6 -1.06948 -0.00006 -0.26486 -0.08966 -0.35774 -1.42721 D7 0.04958 -0.00052 0.01876 -0.00337 0.01447 0.06405 D8 3.03349 0.00006 -0.02681 -0.00384 -0.03269 3.00081 D9 -3.10480 -0.00038 0.01834 -0.00287 0.01611 -3.08870 D10 -0.12089 0.00020 -0.02724 -0.00334 -0.03105 -0.15195 D11 -1.04769 -0.00021 -0.24971 -0.08711 -0.33832 -1.38601 D12 -0.00315 0.00000 0.00067 -0.00081 -0.00038 -0.00354 D13 -3.13654 -0.00003 0.00309 -0.00029 0.00273 -3.13381 D14 3.13418 0.00006 -0.00462 0.00025 -0.00542 3.12876 D15 0.00080 0.00003 -0.00219 0.00077 -0.00231 -0.00151 D16 0.00050 0.00001 0.00128 0.00059 0.00163 0.00213 D17 -3.13121 -0.00005 0.00106 0.00065 0.00131 -3.12990 D18 3.13388 0.00005 -0.00115 0.00007 -0.00148 3.13240 D19 0.00217 -0.00002 -0.00137 0.00013 -0.00180 0.00037 D20 0.02217 -0.00022 0.00522 -0.00144 0.00395 0.02612 D21 -3.12074 -0.00003 -0.00068 0.00088 -0.00122 -3.12197 D22 -3.12887 -0.00015 0.00543 -0.00150 0.00426 -3.12461 D23 0.01140 0.00003 -0.00047 0.00083 -0.00091 0.01048 D24 2.37046 0.00007 -0.07739 -0.02181 -0.10085 2.26961 D25 -0.79118 -0.00006 -0.07641 -0.02318 -0.09966 -0.89085 D26 -0.05212 0.00052 -0.01687 0.00315 -0.01325 -0.06536 D27 3.12814 -0.00001 -0.00748 -0.00528 -0.01441 3.11373 D28 3.09073 0.00034 -0.01126 0.00094 -0.00832 3.08242 D29 -0.01220 -0.00019 -0.00187 -0.00749 -0.00948 -0.02167 D30 -0.79753 0.00030 -0.07842 -0.02239 -0.10183 -0.89937 D31 1.98384 0.00029 -0.27723 -0.08617 -0.35767 1.62618 D32 1.96796 0.00000 -0.28044 -0.09306 -0.36731 1.60065 D33 2.41061 -0.00023 -0.04233 -0.01966 -0.05936 2.35125 D34 2.27042 -0.00003 -0.08346 -0.02648 -0.10980 2.16063 Item Value Threshold Converged? Maximum Force 0.001876 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.517063 0.001800 NO RMS Displacement 0.076048 0.001200 NO Predicted change in Energy=-4.772523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:25:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164139 0.098878 -0.351509 2 6 0 0.067032 0.081828 1.060281 3 6 0 1.246867 -0.002066 1.829016 4 6 0 2.512094 -0.072883 1.210520 5 6 0 2.591976 -0.056460 -0.203865 6 7 0 1.414072 0.059313 -0.814666 7 1 0 1.179018 -0.022935 2.912869 8 1 0 -0.676205 0.150488 -1.036292 9 1 0 -0.920265 0.125769 1.509094 10 1 0 3.435399 -0.148773 1.776145 11 1 0 3.511546 -0.123519 -0.777896 12 1 0 0.816377 0.219760 -3.574688 13 1 0 0.688277 -0.494047 -3.748917 14 1 0 4.433396 -0.167814 -3.049087 15 1 0 4.893230 0.375844 -2.830017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415228 0.000000 3 C 2.436632 1.410674 0.000000 4 C 2.825301 2.454555 1.410089 0.000000 5 C 2.437277 2.827107 2.438213 1.416735 0.000000 6 N 1.333571 2.308777 2.649675 2.307490 1.331893 7 H 3.420669 2.163232 1.086176 2.162771 3.422223 8 H 1.085251 2.225474 3.454195 3.906828 3.378870 9 H 2.153717 1.085411 2.194345 3.451043 3.911939 10 H 3.910164 3.451309 2.194081 1.085441 2.154142 11 H 3.381775 3.909699 3.455360 2.226043 1.086102 12 H 3.290731 4.697178 5.425361 5.085205 3.819881 13 H 3.488361 4.883233 5.627379 5.300915 4.047584 14 H 5.057134 6.001197 5.829007 4.673827 3.390946 15 H 5.346401 6.205889 5.928353 4.711380 3.518427 6 7 8 9 10 6 N 0.000000 7 H 3.735845 0.000000 8 H 2.103969 4.366669 0.000000 9 H 3.294450 2.529760 2.557179 0.000000 10 H 3.292623 2.529670 4.990455 4.372470 0.000000 11 H 2.105749 4.367213 4.204653 4.993337 2.555301 12 H 2.828551 6.502215 2.945514 5.373043 5.968795 13 H 3.072916 6.696429 3.104121 5.533376 6.179984 14 H 3.763049 6.793886 5.500970 7.037392 4.927396 15 H 4.033159 6.850922 5.855496 7.258590 4.859756 11 12 13 14 15 11 H 0.000000 12 H 3.899208 0.000000 13 H 4.115228 0.745845 0.000000 14 H 2.451546 3.675500 3.823886 0.000000 15 H 2.523809 4.147243 4.391208 0.744985 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8055495 3.4653728 2.0239542 Leave Link 202 at Thu Jun 5 22:25:52 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.1881793262 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:25:53 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1164 LenP2D= 5931. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 940 NPtTot= 119306 NUsed= 125947 NTot= 125979 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:25:55 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:25:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.310640301361 Leave Link 401 at Thu Jun 5 22:25:58 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125946 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764485. IEnd= 161984 IEndB= 161984 NGot= 62914560 MDV= 55865447 LenX= 55865447 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= -250.261977038630 DIIS: error= 3.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.261977038630 IErMin= 1 ErrMin= 3.82D-03 ErrMax= 3.82D-03 EMaxC= 1.00D-01 BMatC= 3.11D-03 BMatP= 3.11D-03 IDIUse=3 WtCom= 9.62D-01 WtEn= 3.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 GapD= 0.104 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.44D-04 MaxDP=7.02D-03 OVMax= 1.31D-02 Cycle 2 Pass 0 IDiag 1: E= -250.263537199414 Delta-E= -0.001560160784 Rises=F Damp=F DIIS: error= 3.71D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263537199414 IErMin= 2 ErrMin= 3.71D-04 ErrMax= 3.71D-04 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 3.11D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03 Coeff-Com: -0.664D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.661D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.30D-04 MaxDP=1.81D-03 DE=-1.56D-03 OVMax= 3.01D-03 Cycle 3 Pass 0 IDiag 1: E= -250.263539745195 Delta-E= -0.000002545781 Rises=F Damp=F DIIS: error= 5.14D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263539745195 IErMin= 2 ErrMin= 3.71D-04 ErrMax= 5.14D-04 EMaxC= 1.00D-01 BMatC= 6.11D-05 BMatP= 3.43D-05 IDIUse=3 WtCom= 3.06D-01 WtEn= 6.94D-01 Coeff-Com: -0.494D-01 0.686D+00 0.363D+00 Coeff-En: 0.000D+00 0.445D+00 0.555D+00 Coeff: -0.151D-01 0.519D+00 0.497D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.83D-05 MaxDP=1.51D-03 DE=-2.55D-06 OVMax= 3.05D-03 Cycle 4 Pass 0 IDiag 1: E= -250.263553140431 Delta-E= -0.000013395237 Rises=F Damp=F DIIS: error= 3.02D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263553140431 IErMin= 4 ErrMin= 3.02D-04 ErrMax= 3.02D-04 EMaxC= 1.00D-01 BMatC= 1.80D-05 BMatP= 3.43D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03 Coeff-Com: 0.438D-02-0.101D+00 0.355D+00 0.742D+00 Coeff-En: 0.000D+00 0.000D+00 0.274D+00 0.726D+00 Coeff: 0.437D-02-0.101D+00 0.355D+00 0.742D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=5.28D-04 DE=-1.34D-05 OVMax= 1.13D-03 Cycle 5 Pass 0 IDiag 1: E= -250.263558951151 Delta-E= -0.000005810720 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263558951151 IErMin= 5 ErrMin= 3.61D-05 ErrMax= 3.61D-05 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 1.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-02-0.883D-01 0.162D+00 0.383D+00 0.538D+00 Coeff: 0.482D-02-0.883D-01 0.162D+00 0.383D+00 0.538D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=1.12D-04 DE=-5.81D-06 OVMax= 2.43D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.263583521824 Delta-E= -0.000024570673 Rises=F Damp=F DIIS: error= 2.51D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263583521824 IErMin= 1 ErrMin= 2.51D-05 ErrMax= 2.51D-05 EMaxC= 1.00D-01 BMatC= 1.56D-07 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=6.31D-06 MaxDP=1.12D-04 DE=-2.46D-05 OVMax= 3.40D-04 Cycle 7 Pass 1 IDiag 1: E= -250.263583544026 Delta-E= -0.000000022202 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263583544026 IErMin= 1 ErrMin= 2.51D-05 ErrMax= 3.61D-05 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D+00 0.418D+00 Coeff: 0.582D+00 0.418D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=4.90D-06 MaxDP=7.95D-05 DE=-2.22D-08 OVMax= 1.56D-04 Cycle 8 Pass 1 IDiag 1: E= -250.263583620837 Delta-E= -0.000000076811 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263583620837 IErMin= 3 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 1.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-01 0.227D+00 0.799D+00 Coeff: -0.259D-01 0.227D+00 0.799D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=4.58D-05 DE=-7.68D-08 OVMax= 1.25D-04 Cycle 9 Pass 1 IDiag 1: E= -250.263583633363 Delta-E= -0.000000012525 Rises=F Damp=F DIIS: error= 4.29D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263583633363 IErMin= 4 ErrMin= 4.29D-06 ErrMax= 4.29D-06 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.108D+00 0.454D+00 0.486D+00 Coeff: -0.470D-01 0.108D+00 0.454D+00 0.486D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=7.45D-07 MaxDP=1.65D-05 DE=-1.25D-08 OVMax= 4.22D-05 Cycle 10 Pass 1 IDiag 1: E= -250.263583635596 Delta-E= -0.000000002233 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263583635596 IErMin= 5 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 5.29D-10 BMatP= 4.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.251D-02-0.683D-01-0.222D+00 0.741D-01 0.121D+01 Coeff: 0.251D-02-0.683D-01-0.222D+00 0.741D-01 0.121D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=3.34D-05 DE=-2.23D-09 OVMax= 8.30D-05 Cycle 11 Pass 1 IDiag 1: E= -250.263583637253 Delta-E= -0.000000001658 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263583637253 IErMin= 6 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 5.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-01-0.727D-01-0.258D+00-0.924D-01 0.730D+00 0.681D+00 Coeff: 0.132D-01-0.727D-01-0.258D+00-0.924D-01 0.730D+00 0.681D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=5.73D-07 MaxDP=1.57D-05 DE=-1.66D-09 OVMax= 3.89D-05 Cycle 12 Pass 1 IDiag 1: E= -250.263583637581 Delta-E= -0.000000000327 Rises=F Damp=F DIIS: error= 4.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263583637581 IErMin= 7 ErrMin= 4.85D-07 ErrMax= 4.85D-07 EMaxC= 1.00D-01 BMatC= 7.20D-11 BMatP= 2.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.804D-02-0.325D-01-0.118D+00-0.715D-01 0.213D+00 0.432D+00 Coeff-Com: 0.569D+00 Coeff: 0.804D-02-0.325D-01-0.118D+00-0.715D-01 0.213D+00 0.432D+00 Coeff: 0.569D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=4.81D-06 DE=-3.27D-10 OVMax= 1.20D-05 Cycle 13 Pass 1 IDiag 1: E= -250.263583637624 Delta-E= -0.000000000044 Rises=F Damp=F DIIS: error= 1.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.263583637624 IErMin= 8 ErrMin= 1.80D-07 ErrMax= 1.80D-07 EMaxC= 1.00D-01 BMatC= 5.94D-12 BMatP= 7.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.402D-03 0.194D-02 0.768D-02-0.772D-02-0.692D-01 0.327D-01 Coeff-Com: 0.230D+00 0.805D+00 Coeff: 0.402D-03 0.194D-02 0.768D-02-0.772D-02-0.692D-01 0.327D-01 Coeff: 0.230D+00 0.805D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=5.88D-08 MaxDP=1.77D-06 DE=-4.37D-11 OVMax= 4.20D-06 Cycle 14 Pass 1 IDiag 1: E= -250.263583637629 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.91D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.263583637629 IErMin= 9 ErrMin= 6.91D-08 ErrMax= 6.91D-08 EMaxC= 1.00D-01 BMatC= 7.77D-13 BMatP= 5.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-02 0.518D-02 0.185D-01 0.841D-02-0.518D-01-0.496D-01 Coeff-Com: -0.138D-01 0.256D+00 0.828D+00 Coeff: -0.100D-02 0.518D-02 0.185D-01 0.841D-02-0.518D-01-0.496D-01 Coeff: -0.138D-01 0.256D+00 0.828D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.04D-08 MaxDP=5.25D-07 DE=-5.12D-12 OVMax= 1.23D-06 Cycle 15 Pass 1 IDiag 1: E= -250.263583637631 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.263583637631 IErMin=10 ErrMin= 4.31D-08 ErrMax= 4.31D-08 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 7.77D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-03 0.256D-02 0.891D-02 0.636D-02-0.151D-01-0.353D-01 Coeff-Com: -0.556D-01-0.143D-01 0.472D+00 0.631D+00 Coeff: -0.633D-03 0.256D-02 0.891D-02 0.636D-02-0.151D-01-0.353D-01 Coeff: -0.556D-01-0.143D-01 0.472D+00 0.631D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=9.59D-09 MaxDP=1.91D-07 DE=-1.88D-12 OVMax= 5.90D-07 SCF Done: E(UB+HF-LYP) = -250.263583638 A.U. after 15 cycles Convg = 0.9594D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487038826216D+02 PE=-1.023906587799D+03 EE= 2.977509422141D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:26:22 2008, MaxMem= 62914560 cpu: 45.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1164 LenP2D= 5931. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:26:24 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:26:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:26:31 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.56484608D+00-1.06586091D-02 6.51231509D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003962039 0.001916500 -0.000831606 2 6 -0.001478875 -0.000579686 0.001097218 3 6 -0.000000560 0.000076855 -0.000931812 4 6 0.001457768 -0.000704384 0.000993717 5 6 -0.002869540 0.002146102 -0.000240665 6 7 -0.001018748 -0.004077267 -0.000155091 7 1 0.000011004 0.000046600 0.000096771 8 1 -0.000148945 0.000403833 -0.000163471 9 1 0.000149638 0.000057100 0.000168986 10 1 -0.000201802 -0.000061235 0.000184339 11 1 -0.000046516 0.000740122 -0.000659896 12 1 0.000228095 0.000399324 -0.000034240 13 1 -0.000029005 -0.000285642 0.000373783 14 1 0.000069036 -0.000122428 -0.000125351 15 1 -0.000083592 0.000044204 0.000227319 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077267 RMS 0.001161692 Leave Link 716 at Thu Jun 5 22:26:33 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002453314 RMS 0.000513433 Search for a local minimum. Step number 11 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 Trust test= 1.50D+00 RLast= 8.60D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00355 0.00609 0.00778 0.01056 Eigenvalues --- 0.01562 0.01598 0.01648 0.01743 0.01821 Eigenvalues --- 0.01972 0.02610 0.04617 0.05251 0.07500 Eigenvalues --- 0.08118 0.14432 0.14746 0.15601 0.15997 Eigenvalues --- 0.15999 0.16004 0.16504 0.19911 0.21669 Eigenvalues --- 0.25787 0.35253 0.35327 0.35355 0.35397 Eigenvalues --- 0.35553 0.38489 0.38503 0.39729 0.41441 Eigenvalues --- 0.43803 0.46029 0.57420 0.793581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.44431834D-05. Quartic linear search produced a step of 0.80707. Iteration 1 RMS(Cart)= 0.06245210 RMS(Int)= 0.04319515 Iteration 2 RMS(Cart)= 0.02532288 RMS(Int)= 0.00285008 Iteration 3 RMS(Cart)= 0.00203065 RMS(Int)= 0.00159054 Iteration 4 RMS(Cart)= 0.00000649 RMS(Int)= 0.00159052 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00159052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67439 0.00097 -0.00089 0.00027 -0.00079 2.67361 R2 2.52008 -0.00245 0.00168 -0.00131 0.00102 2.52110 R3 2.05083 0.00024 0.00001 0.00016 0.00017 2.05100 R4 6.21858 -0.00003 -0.00665 -0.00875 -0.01669 6.20189 R5 2.66579 -0.00005 0.00025 0.00003 0.00045 2.66624 R6 2.05113 -0.00006 0.00001 -0.00009 -0.00008 2.05105 R7 2.66468 -0.00003 0.00001 -0.00009 0.00024 2.66492 R8 2.05257 0.00009 -0.00005 0.00007 0.00002 2.05259 R9 2.67724 0.00067 -0.00008 0.00017 0.00023 2.67747 R10 2.05119 -0.00007 0.00000 -0.00009 -0.00009 2.05110 R11 2.51691 -0.00177 0.00050 -0.00076 -0.00033 2.51659 R12 2.05244 0.00026 0.00008 0.00018 0.00026 2.05270 R13 6.40796 0.00000 0.02391 0.00083 0.02561 6.43356 R14 5.34519 -0.00035 -0.11240 -0.04458 -0.15586 5.18932 R15 7.11113 -0.00011 0.11293 0.02772 0.13983 7.25096 R16 1.40944 0.00019 0.00063 0.00051 0.00113 1.41058 R17 1.40782 0.00005 0.00004 0.00001 0.00004 1.40786 A1 1.99371 0.00092 0.00018 0.00121 0.00127 1.99498 A2 2.18572 -0.00050 0.00015 0.00000 0.00015 2.18588 A3 2.10369 -0.00042 -0.00031 -0.00121 -0.00139 2.10230 A4 1.08568 -0.00015 0.04225 0.01355 0.05555 1.14124 A5 2.07939 -0.00079 0.00020 -0.00071 -0.00066 2.07873 A6 2.06510 0.00061 -0.00004 0.00089 0.00084 2.06593 A7 2.13867 0.00018 -0.00019 -0.00015 -0.00019 2.13848 A8 2.11111 0.00012 -0.00024 0.00040 0.00030 2.11141 A9 2.08596 -0.00004 0.00008 -0.00016 -0.00015 2.08581 A10 2.08606 -0.00007 0.00014 -0.00022 -0.00016 2.08590 A11 2.08048 -0.00093 0.00046 -0.00091 -0.00031 2.08018 A12 2.13908 0.00020 -0.00017 -0.00013 -0.00037 2.13871 A13 2.06359 0.00073 -0.00029 0.00104 0.00067 2.06426 A14 1.99213 0.00107 -0.00016 0.00135 0.00074 1.99287 A15 2.18300 -0.00038 -0.00059 -0.00029 -0.00064 2.18236 A16 2.10804 -0.00068 0.00073 -0.00103 -0.00010 2.10794 A17 0.43878 -0.00098 -0.03893 -0.01314 -0.05205 0.38673 A18 2.30800 -0.00035 -0.00092 -0.00088 -0.00137 2.30663 A19 2.85799 0.00042 0.03210 0.01158 0.04301 2.90100 A20 2.26438 -0.00037 -0.04289 -0.01407 -0.05794 2.20643 A21 1.15226 -0.00034 -0.01026 -0.00381 -0.01517 1.13709 A22 1.73109 -0.00015 0.05152 0.01685 0.07258 1.80366 A23 1.78231 -0.00028 -0.06304 -0.01906 -0.08193 1.70038 A24 1.63533 -0.00017 -0.00293 -0.00244 -0.00452 1.63081 A25 1.85105 -0.00027 -0.03072 -0.00736 -0.03810 1.81294 A26 3.10626 0.00019 -0.01014 -0.00087 -0.01032 3.09593 A27 3.13833 -0.00050 0.00273 -0.00165 0.00344 3.14177 D1 -0.02345 0.00026 -0.00510 0.00515 0.00119 -0.02226 D2 3.12705 0.00014 -0.00120 0.00152 0.00239 3.12945 D3 3.12991 0.00011 -0.00648 0.00488 -0.00264 3.12727 D4 -0.00277 0.00000 -0.00259 0.00124 -0.00144 -0.00421 D5 1.73037 -0.00011 -0.28474 -0.08152 -0.37109 1.35928 D6 -1.42721 -0.00007 -0.28872 -0.08576 -0.37875 -1.80597 D7 0.06405 -0.00067 0.01168 -0.01034 -0.00002 0.06403 D8 3.00081 0.00008 -0.02638 -0.00015 -0.02855 2.97226 D9 -3.08870 -0.00054 0.01300 -0.01007 0.00362 -3.08508 D10 -0.15195 0.00021 -0.02506 0.00012 -0.02491 -0.17686 D11 -1.38601 -0.00028 -0.27305 -0.08465 -0.35986 -1.74587 D12 -0.00354 0.00000 -0.00031 -0.00067 -0.00143 -0.00497 D13 -3.13381 -0.00007 0.00220 -0.00268 -0.00060 -3.13441 D14 3.12876 0.00012 -0.00438 0.00313 -0.00268 3.12607 D15 -0.00151 0.00006 -0.00187 0.00112 -0.00185 -0.00337 D16 0.00213 0.00001 0.00132 -0.00065 0.00044 0.00257 D17 -3.12990 -0.00006 0.00106 0.00006 0.00077 -3.12914 D18 3.13240 0.00007 -0.00119 0.00136 -0.00040 3.13201 D19 0.00037 0.00001 -0.00146 0.00206 -0.00006 0.00030 D20 0.02612 -0.00027 0.00319 -0.00265 0.00072 0.02684 D21 -3.12197 0.00003 -0.00099 0.00364 0.00107 -3.12090 D22 -3.12461 -0.00021 0.00344 -0.00333 0.00039 -3.12422 D23 0.01048 0.00009 -0.00074 0.00296 0.00075 0.01123 D24 2.26961 0.00011 -0.08139 -0.01345 -0.09622 2.17339 D25 -0.89085 -0.00007 -0.08044 -0.01676 -0.09704 -0.98789 D26 -0.06536 0.00067 -0.01069 0.00905 -0.00093 -0.06629 D27 3.11373 0.00001 -0.01163 -0.00651 -0.01991 3.09382 D28 3.08242 0.00039 -0.00671 0.00307 -0.00126 3.08116 D29 -0.02167 -0.00028 -0.00765 -0.01249 -0.02025 -0.04192 D30 -0.89937 0.00033 -0.08218 -0.01770 -0.10073 -1.00009 D31 1.62618 0.00041 -0.28866 -0.07476 -0.35742 1.26875 D32 1.60065 0.00006 -0.29645 -0.08471 -0.37476 1.22589 D33 2.35125 -0.00027 -0.04790 -0.01946 -0.06475 2.28651 D34 2.16063 -0.00001 -0.08861 -0.02098 -0.11011 2.05051 Item Value Threshold Converged? Maximum Force 0.002453 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.574867 0.001800 NO RMS Displacement 0.082692 0.001200 NO Predicted change in Energy=-8.416917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:26:34 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107097 0.100073 -0.323910 2 6 0 0.050207 0.087279 1.089701 3 6 0 1.251917 0.002320 1.824105 4 6 0 2.498591 -0.075392 1.169527 5 6 0 2.537191 -0.064340 -0.246761 6 7 0 1.343031 0.054387 -0.824138 7 1 0 1.215494 -0.014771 2.909544 8 1 0 -0.752358 0.149689 -0.984849 9 1 0 -0.923413 0.133986 1.567096 10 1 0 3.437321 -0.152926 1.708838 11 1 0 3.439771 -0.137837 -0.846650 12 1 0 0.845750 0.235304 -3.518743 13 1 0 0.992484 -0.475806 -3.691868 14 1 0 4.451685 -0.204291 -3.058472 15 1 0 4.862184 0.385706 -2.862431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414813 0.000000 3 C 2.436008 1.410912 0.000000 4 C 2.824957 2.455080 1.410216 0.000000 5 C 2.436870 2.827402 2.438208 1.416857 0.000000 6 N 1.334109 2.309817 2.650322 2.308000 1.331720 7 H 3.420082 2.163363 1.086185 2.162793 3.422222 8 H 1.085341 2.225255 3.453847 3.906490 3.378123 9 H 2.153835 1.085369 2.194414 3.451379 3.912185 10 H 3.909791 3.451604 2.193942 1.085395 2.154635 11 H 3.381800 3.910150 3.455327 2.225913 1.086241 12 H 3.281898 4.678948 5.363327 4.980792 3.695487 13 H 3.529687 4.905950 5.542731 5.105081 3.797919 14 H 5.142558 6.055192 5.841298 4.659094 3.404496 15 H 5.397826 6.234061 5.928291 4.696368 3.528437 6 7 8 9 10 6 N 0.000000 7 H 3.736501 0.000000 8 H 2.103702 4.366439 0.000000 9 H 3.295619 2.529669 2.557719 0.000000 10 H 3.293175 2.529288 4.990084 4.372461 0.000000 11 H 2.105653 4.367098 4.204250 4.993740 2.555534 12 H 2.746072 6.443766 2.996982 5.385718 5.847612 13 H 2.937322 6.621249 3.280804 5.630205 5.937096 14 H 3.837042 6.791617 5.613134 7.099436 4.874301 15 H 4.080300 6.839183 5.924871 7.290899 4.818388 11 12 13 14 15 11 H 0.000000 12 H 3.742761 0.000000 13 H 3.768117 0.746445 0.000000 14 H 2.433216 3.661674 3.527177 0.000000 15 H 2.522049 4.072481 4.050277 0.745009 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9018619 3.4376092 2.0310037 Leave Link 202 at Thu Jun 5 22:26:36 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.3715872630 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:26:41 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1165 LenP2D= 5931. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:26:42 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:26:44 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.311793846836 Leave Link 401 at Thu Jun 5 22:26:45 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.261952176971 DIIS: error= 4.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.261952176971 IErMin= 1 ErrMin= 4.05D-03 ErrMax= 4.05D-03 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 3.36D-03 IDIUse=3 WtCom= 9.60D-01 WtEn= 4.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 GapD= 0.104 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.73D-04 MaxDP=7.18D-03 OVMax= 1.52D-02 Cycle 2 Pass 0 IDiag 1: E= -250.263623068888 Delta-E= -0.001670891917 Rises=F Damp=F DIIS: error= 3.90D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263623068888 IErMin= 2 ErrMin= 3.90D-04 ErrMax= 3.90D-04 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 3.36D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03 Coeff-Com: -0.664D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.662D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.33D-04 MaxDP=1.89D-03 DE=-1.67D-03 OVMax= 3.08D-03 Cycle 3 Pass 0 IDiag 1: E= -250.263626950572 Delta-E= -0.000003881685 Rises=F Damp=F DIIS: error= 4.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263626950572 IErMin= 2 ErrMin= 3.90D-04 ErrMax= 4.92D-04 EMaxC= 1.00D-01 BMatC= 5.84D-05 BMatP= 3.53D-05 IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 Coeff-Com: -0.486D-01 0.681D+00 0.367D+00 Coeff-En: 0.000D+00 0.413D+00 0.587D+00 Coeff: -0.151D-01 0.497D+00 0.518D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=9.19D-05 MaxDP=1.50D-03 DE=-3.88D-06 OVMax= 3.30D-03 Cycle 4 Pass 0 IDiag 1: E= -250.263638923408 Delta-E= -0.000011972835 Rises=F Damp=F DIIS: error= 2.80D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263638923408 IErMin= 4 ErrMin= 2.80D-04 ErrMax= 2.80D-04 EMaxC= 1.00D-01 BMatC= 2.10D-05 BMatP= 3.53D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.80D-03 Coeff-Com: 0.491D-02-0.108D+00 0.382D+00 0.721D+00 Coeff-En: 0.000D+00 0.000D+00 0.308D+00 0.692D+00 Coeff: 0.489D-02-0.108D+00 0.382D+00 0.721D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.79D-05 MaxDP=5.91D-04 DE=-1.20D-05 OVMax= 1.24D-03 Cycle 5 Pass 0 IDiag 1: E= -250.263645768580 Delta-E= -0.000006845172 Rises=F Damp=F DIIS: error= 2.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263645768580 IErMin= 5 ErrMin= 2.49D-05 ErrMax= 2.49D-05 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 2.10D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-02-0.809D-01 0.140D+00 0.302D+00 0.635D+00 Coeff: 0.455D-02-0.809D-01 0.140D+00 0.302D+00 0.635D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=9.60D-05 DE=-6.85D-06 OVMax= 2.03D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.263687955298 Delta-E= -0.000042186718 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263687955298 IErMin= 1 ErrMin= 2.47D-05 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=9.60D-05 DE=-4.22D-05 OVMax= 3.10D-04 Cycle 7 Pass 1 IDiag 1: E= -250.263687948632 Delta-E= 0.000000006666 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -250.263687955298 IErMin= 1 ErrMin= 2.47D-05 ErrMax= 4.18D-05 EMaxC= 1.00D-01 BMatC= 3.10D-07 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D+00 0.411D+00 Coeff: 0.589D+00 0.411D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.21D-06 MaxDP=9.21D-05 DE= 6.67D-09 OVMax= 1.66D-04 Cycle 8 Pass 1 IDiag 1: E= -250.263688039761 Delta-E= -0.000000091130 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263688039761 IErMin= 3 ErrMin= 1.33D-05 ErrMax= 1.33D-05 EMaxC= 1.00D-01 BMatC= 2.62D-08 BMatP= 1.73D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.253D-03 0.215D+00 0.785D+00 Coeff: -0.253D-03 0.215D+00 0.785D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=3.59D-05 DE=-9.11D-08 OVMax= 9.50D-05 Cycle 9 Pass 1 IDiag 1: E= -250.263688048666 Delta-E= -0.000000008905 Rises=F Damp=F DIIS: error= 5.37D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263688048666 IErMin= 4 ErrMin= 5.37D-06 ErrMax= 5.37D-06 EMaxC= 1.00D-01 BMatC= 5.95D-09 BMatP= 2.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-01 0.110D+00 0.495D+00 0.434D+00 Coeff: -0.390D-01 0.110D+00 0.495D+00 0.434D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=6.01D-07 MaxDP=1.20D-05 DE=-8.91D-09 OVMax= 3.04D-05 Cycle 10 Pass 1 IDiag 1: E= -250.263688050683 Delta-E= -0.000000002016 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263688050683 IErMin= 5 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 5.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-01-0.714D-01-0.270D+00-0.133D+00 0.146D+01 Coeff: 0.106D-01-0.714D-01-0.270D+00-0.133D+00 0.146D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.69D-07 MaxDP=2.74D-05 DE=-2.02D-09 OVMax= 6.78D-05 Cycle 11 Pass 1 IDiag 1: E= -250.263688051542 Delta-E= -0.000000000859 Rises=F Damp=F DIIS: error= 8.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263688051542 IErMin= 6 ErrMin= 8.91D-07 ErrMax= 8.91D-07 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D-01-0.607D-01-0.241D+00-0.152D+00 0.782D+00 0.660D+00 Coeff: 0.126D-01-0.607D-01-0.241D+00-0.152D+00 0.782D+00 0.660D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=9.60D-06 DE=-8.59D-10 OVMax= 2.37D-05 Cycle 12 Pass 1 IDiag 1: E= -250.263688051667 Delta-E= -0.000000000126 Rises=F Damp=F DIIS: error= 3.84D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263688051667 IErMin= 7 ErrMin= 3.84D-07 ErrMax= 3.84D-07 EMaxC= 1.00D-01 BMatC= 3.69D-11 BMatP= 1.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.529D-02-0.186D-01-0.778D-01-0.571D-01 0.721D-01 0.431D+00 Coeff-Com: 0.645D+00 Coeff: 0.529D-02-0.186D-01-0.778D-01-0.571D-01 0.721D-01 0.431D+00 Coeff: 0.645D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=4.51D-06 DE=-1.26D-10 OVMax= 1.11D-05 Cycle 13 Pass 1 IDiag 1: E= -250.263688051695 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.263688051695 IErMin= 8 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 4.04D-12 BMatP= 3.69D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03 0.147D-02 0.361D-02-0.682D-03-0.965D-01 0.967D-01 Coeff-Com: 0.296D+00 0.699D+00 Coeff: 0.419D-03 0.147D-02 0.361D-02-0.682D-03-0.965D-01 0.967D-01 Coeff: 0.296D+00 0.699D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=1.23D-06 DE=-2.79D-11 OVMax= 3.00D-06 Cycle 14 Pass 1 IDiag 1: E= -250.263688051698 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.96D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.263688051698 IErMin= 9 ErrMin= 7.96D-08 ErrMax= 7.96D-08 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 4.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.508D-02 0.198D-01 0.127D-01-0.654D-01-0.500D-01 Coeff-Com: -0.641D-02 0.376D+00 0.709D+00 Coeff: -0.103D-02 0.508D-02 0.198D-01 0.127D-01-0.654D-01-0.500D-01 Coeff: -0.641D-02 0.376D+00 0.709D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.79D-08 MaxDP=4.76D-07 DE=-2.33D-12 OVMax= 1.15D-06 Cycle 15 Pass 1 IDiag 1: E= -250.263688051699 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.263688051699 IErMin=10 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 1.09D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.479D-03 0.182D-02 0.763D-02 0.491D-02-0.994D-02-0.377D-01 Coeff-Com: -0.542D-01 0.417D-01 0.293D+00 0.753D+00 Coeff: -0.479D-03 0.182D-02 0.763D-02 0.491D-02-0.994D-02-0.377D-01 Coeff: -0.542D-01 0.417D-01 0.293D+00 0.753D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=6.61D-09 MaxDP=1.33D-07 DE=-1.53D-12 OVMax= 3.39D-07 SCF Done: E(UB+HF-LYP) = -250.263688052 A.U. after 15 cycles Convg = 0.6610D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487019000097D+02 PE=-1.024289371799D+03 EE= 2.979521964749D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:27:20 2008, MaxMem= 62914560 cpu: 50.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1165 LenP2D= 5931. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:27:21 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:27:23 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:27:29 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.50708207D+00-1.12284454D-02 6.10438304D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003972313 0.001685332 -0.001161229 2 6 -0.001200970 -0.000571997 0.001114481 3 6 0.000011247 0.000045199 -0.000845468 4 6 0.001236901 -0.000698427 0.000791156 5 6 -0.002521739 0.002162931 0.000059931 6 7 -0.001358066 -0.004093058 -0.000216473 7 1 0.000015865 0.000045144 0.000078534 8 1 -0.000180119 0.000492401 -0.000056581 9 1 0.000152312 0.000127592 0.000170255 10 1 -0.000176742 -0.000064593 0.000184096 11 1 -0.000113856 0.000838177 -0.000623123 12 1 0.000230240 0.000444411 -0.000039820 13 1 -0.000053646 -0.000321020 0.000421624 14 1 0.000076243 -0.000118499 -0.000123645 15 1 -0.000089983 0.000026405 0.000246262 ------------------------------------------------------------------- Cartesian Forces: Max 0.004093058 RMS 0.001137191 Leave Link 716 at Thu Jun 5 22:27:31 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002568304 RMS 0.000503618 Search for a local minimum. Step number 12 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 1.24D+00 RLast= 8.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00006 0.00361 0.00615 0.00777 0.01047 Eigenvalues --- 0.01343 0.01556 0.01636 0.01727 0.01799 Eigenvalues --- 0.01956 0.02014 0.04450 0.05255 0.07511 Eigenvalues --- 0.07909 0.14453 0.14576 0.15546 0.15996 Eigenvalues --- 0.15999 0.16004 0.16377 0.19790 0.21680 Eigenvalues --- 0.24839 0.35252 0.35328 0.35355 0.35392 Eigenvalues --- 0.35520 0.38486 0.38492 0.39752 0.41140 Eigenvalues --- 0.43803 0.45866 0.57110 0.642401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.39755240D-04. Quartic linear search produced a step of 0.92113. Iteration 1 RMS(Cart)= 0.06402716 RMS(Int)= 0.03705767 Iteration 2 RMS(Cart)= 0.02173667 RMS(Int)= 0.00243198 Iteration 3 RMS(Cart)= 0.00154756 RMS(Int)= 0.00169347 Iteration 4 RMS(Cart)= 0.00000332 RMS(Int)= 0.00169346 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00169346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67361 0.00100 -0.00072 0.00107 0.00016 2.67377 R2 2.52110 -0.00257 0.00094 -0.00312 -0.00061 2.52049 R3 2.05100 0.00020 0.00016 0.00036 0.00052 2.05151 R4 6.20189 -0.00005 -0.01538 -0.01429 -0.03137 6.17052 R5 2.66624 -0.00013 0.00041 0.00007 0.00057 2.66680 R6 2.05105 -0.00006 -0.00007 -0.00020 -0.00028 2.05077 R7 2.66492 -0.00018 0.00022 0.00002 0.00048 2.66541 R8 2.05259 0.00008 0.00002 0.00018 0.00019 2.05278 R9 2.67747 0.00051 0.00021 0.00030 0.00067 2.67815 R10 2.05110 -0.00006 -0.00008 -0.00019 -0.00027 2.05083 R11 2.51659 -0.00152 -0.00030 -0.00194 -0.00219 2.51440 R12 2.05270 0.00019 0.00024 0.00026 0.00050 2.05320 R13 6.43356 -0.00003 0.02359 -0.01259 0.01169 6.44525 R14 5.18932 -0.00036 -0.14357 -0.02858 -0.17094 5.01839 R15 7.25096 -0.00009 0.12880 -0.00779 0.12033 7.37129 R16 1.41058 0.00020 0.00104 0.00062 0.00166 1.41224 R17 1.40786 0.00004 0.00004 0.00001 0.00005 1.40791 A1 1.99498 0.00085 0.00117 0.00218 0.00330 1.99828 A2 2.18588 -0.00050 0.00014 -0.00039 -0.00026 2.18561 A3 2.10230 -0.00035 -0.00128 -0.00179 -0.00302 2.09929 A4 1.14124 -0.00002 0.05117 0.00460 0.05555 1.19679 A5 2.07873 -0.00065 -0.00060 -0.00168 -0.00238 2.07634 A6 2.06593 0.00054 0.00077 0.00175 0.00246 2.06840 A7 2.13848 0.00011 -0.00018 0.00001 -0.00004 2.13844 A8 2.11141 0.00003 0.00028 0.00110 0.00152 2.11293 A9 2.08581 0.00000 -0.00013 -0.00042 -0.00063 2.08518 A10 2.08590 -0.00003 -0.00015 -0.00064 -0.00087 2.08503 A11 2.08018 -0.00084 -0.00028 -0.00211 -0.00215 2.07802 A12 2.13871 0.00017 -0.00034 -0.00009 -0.00054 2.13817 A13 2.06426 0.00068 0.00062 0.00219 0.00268 2.06694 A14 1.99287 0.00107 0.00068 0.00270 0.00311 1.99598 A15 2.18236 -0.00038 -0.00059 -0.00013 -0.00075 2.18161 A16 2.10794 -0.00069 -0.00009 -0.00250 -0.00236 2.10559 A17 0.38673 -0.00099 -0.04795 -0.00477 -0.05298 0.33375 A18 2.30663 -0.00042 -0.00126 -0.00105 -0.00249 2.30414 A19 2.90100 0.00054 0.03962 0.00550 0.04524 2.94624 A20 2.20643 -0.00041 -0.05337 -0.00528 -0.05985 2.14658 A21 1.13709 -0.00033 -0.01398 -0.00256 -0.01717 1.11991 A22 1.80366 -0.00028 0.06685 0.00600 0.06619 1.86986 A23 1.70038 -0.00021 -0.07547 0.00108 -0.06521 1.63518 A24 1.63081 -0.00020 -0.00416 -0.00320 -0.00737 1.62344 A25 1.81294 -0.00025 -0.03510 0.00300 -0.03219 1.78075 A26 3.09593 0.00014 -0.00951 0.00271 -0.00725 3.08868 A27 3.14177 -0.00049 0.00317 -0.00509 -0.00057 3.14121 D1 -0.02226 0.00021 0.00110 0.01245 0.01455 -0.00771 D2 3.12945 0.00009 0.00220 0.00353 0.00747 3.13691 D3 3.12727 0.00014 -0.00243 0.01322 0.00985 3.13712 D4 -0.00421 0.00002 -0.00132 0.00430 0.00277 -0.00145 D5 1.35928 -0.00008 -0.34182 -0.00280 -0.34802 1.01127 D6 -1.80597 -0.00009 -0.34888 -0.00875 -0.36108 -2.16705 D7 0.06403 -0.00066 -0.00002 -0.02519 -0.02617 0.03786 D8 2.97226 0.00009 -0.02630 0.02016 -0.00714 2.96511 D9 -3.08508 -0.00060 0.00333 -0.02591 -0.02171 -3.10679 D10 -0.17686 0.00016 -0.02295 0.01945 -0.00268 -0.17954 D11 -1.74587 -0.00028 -0.33148 -0.01519 -0.34966 -2.09553 D12 -0.00497 0.00003 -0.00132 -0.00165 -0.00358 -0.00855 D13 -3.13441 -0.00005 -0.00055 -0.00537 -0.00602 -3.14043 D14 3.12607 0.00017 -0.00247 0.00766 0.00381 3.12989 D15 -0.00337 0.00008 -0.00171 0.00394 0.00138 -0.00199 D16 0.00257 0.00001 0.00040 -0.00127 -0.00081 0.00176 D17 -3.12914 -0.00007 0.00071 -0.00011 0.00062 -3.12851 D18 3.13201 0.00010 -0.00036 0.00245 0.00163 3.13364 D19 0.00030 0.00002 -0.00006 0.00361 0.00306 0.00336 D20 0.02684 -0.00030 0.00066 -0.00691 -0.00618 0.02066 D21 -3.12090 0.00003 0.00099 0.00599 0.00611 -3.11478 D22 -3.12422 -0.00023 0.00036 -0.00803 -0.00757 -3.13179 D23 0.01123 0.00010 0.00069 0.00487 0.00472 0.01595 D24 2.17339 0.00010 -0.08863 0.01837 -0.07019 2.10320 D25 -0.98789 -0.00006 -0.08939 0.01204 -0.07706 -1.06494 D26 -0.06629 0.00069 -0.00085 0.02233 0.02189 -0.04440 D27 3.09382 0.00003 -0.01834 -0.00494 -0.02411 3.06971 D28 3.08116 0.00038 -0.00116 0.01003 0.01018 3.09133 D29 -0.04192 -0.00029 -0.01865 -0.01723 -0.03582 -0.07774 D30 -1.00009 0.00033 -0.09278 0.01286 -0.08016 -1.08025 D31 1.26875 0.00046 -0.32923 0.00764 -0.31792 0.95083 D32 1.22589 0.00013 -0.34520 -0.00582 -0.34710 0.87879 D33 2.28651 -0.00023 -0.05964 -0.01665 -0.07468 2.21182 D34 2.05051 0.00000 -0.10143 0.00840 -0.09472 1.95579 Item Value Threshold Converged? Maximum Force 0.002568 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.524648 0.001800 NO RMS Displacement 0.080825 0.001200 NO Predicted change in Energy=-1.082966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:27:32 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054420 0.090824 -0.301273 2 6 0 0.034737 0.083472 1.113471 3 6 0 1.257709 0.008124 1.813600 4 6 0 2.486557 -0.069576 1.125612 5 6 0 2.483305 -0.069215 -0.291597 6 7 0 1.274212 0.032459 -0.837634 7 1 0 1.252119 0.000819 2.899848 8 1 0 -0.822325 0.141684 -0.939467 9 1 0 -0.924549 0.133350 1.618438 10 1 0 3.439524 -0.140327 1.640029 11 1 0 3.368316 -0.149065 -0.916796 12 1 0 0.882190 0.226120 -3.457006 13 1 0 1.270116 -0.394123 -3.609666 14 1 0 4.467818 -0.248634 -3.059677 15 1 0 4.832803 0.377471 -2.886894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414900 0.000000 3 C 2.434632 1.411212 0.000000 4 C 2.824362 2.456622 1.410472 0.000000 5 C 2.434171 2.827191 2.437196 1.417213 0.000000 6 N 1.333784 2.312078 2.651397 2.309660 1.330563 7 H 3.419029 2.163329 1.086286 2.162569 3.421409 8 H 1.085615 2.225420 3.453080 3.906134 3.375115 9 H 2.155337 1.085223 2.194543 3.452492 3.911870 10 H 3.909094 3.452524 2.193737 1.085254 2.156523 11 H 3.379101 3.910090 3.454625 2.226039 1.086506 12 H 3.265296 4.650568 5.288462 4.864342 3.559579 13 H 3.557886 4.905331 5.438177 4.899788 3.547812 14 H 5.215564 6.097348 5.841195 4.634016 3.410682 15 H 5.440639 6.253862 5.917125 4.669575 3.529198 6 7 8 9 10 6 N 0.000000 7 H 3.737680 0.000000 8 H 2.101848 4.366176 0.000000 9 H 3.298031 2.529319 2.559960 0.000000 10 H 3.295034 2.528202 4.989658 4.372699 0.000000 11 H 2.103448 4.366637 4.200776 4.993581 2.557831 12 H 2.655616 6.371593 3.041464 5.388232 5.714369 13 H 2.804666 6.521508 3.434437 5.694545 5.685951 14 H 3.900719 6.776347 5.712552 7.149006 4.812105 15 H 4.120931 6.815390 5.985695 7.314691 4.764701 11 12 13 14 15 11 H 0.000000 12 H 3.574109 0.000000 13 H 3.422579 0.747324 0.000000 14 H 2.410551 3.638680 3.247915 0.000000 15 H 2.510628 3.994406 3.716248 0.745034 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9996803 3.4212470 2.0399476 Leave Link 202 at Thu Jun 5 22:27:34 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.6464991110 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:27:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5937. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:27:37 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:27:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.312775926815 Leave Link 401 at Thu Jun 5 22:27:40 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.262016291367 DIIS: error= 3.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.262016291367 IErMin= 1 ErrMin= 3.90D-03 ErrMax= 3.90D-03 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 3.36D-03 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 GapD= 0.105 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=7.95D-04 MaxDP=6.73D-03 OVMax= 1.60D-02 Cycle 2 Pass 0 IDiag 1: E= -250.263752859274 Delta-E= -0.001736567907 Rises=F Damp=F DIIS: error= 3.66D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263752859274 IErMin= 2 ErrMin= 3.66D-04 ErrMax= 3.66D-04 EMaxC= 1.00D-01 BMatC= 3.73D-05 BMatP= 3.36D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.66D-03 Coeff-Com: -0.678D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.676D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.38D-04 MaxDP=1.96D-03 DE=-1.74D-03 OVMax= 3.58D-03 Cycle 3 Pass 0 IDiag 1: E= -250.263758767892 Delta-E= -0.000005908618 Rises=F Damp=F DIIS: error= 4.63D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263758767892 IErMin= 2 ErrMin= 3.66D-04 ErrMax= 4.63D-04 EMaxC= 1.00D-01 BMatC= 5.67D-05 BMatP= 3.73D-05 IDIUse=3 WtCom= 3.17D-01 WtEn= 6.83D-01 Coeff-Com: -0.489D-01 0.670D+00 0.378D+00 Coeff-En: 0.000D+00 0.366D+00 0.634D+00 Coeff: -0.155D-01 0.462D+00 0.553D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=9.84D-05 MaxDP=1.75D-03 DE=-5.91D-06 OVMax= 3.61D-03 Cycle 4 Pass 0 IDiag 1: E= -250.263768425364 Delta-E= -0.000009657472 Rises=F Damp=F DIIS: error= 3.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263768425364 IErMin= 4 ErrMin= 3.16D-04 ErrMax= 3.16D-04 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 3.73D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.16D-03 Coeff-Com: 0.225D-02-0.673D-01 0.420D+00 0.645D+00 Coeff-En: 0.000D+00 0.000D+00 0.361D+00 0.639D+00 Coeff: 0.224D-02-0.671D-01 0.420D+00 0.645D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.31D-05 MaxDP=7.05D-04 DE=-9.66D-06 OVMax= 1.56D-03 Cycle 5 Pass 0 IDiag 1: E= -250.263777531261 Delta-E= -0.000009105896 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263777531261 IErMin= 5 ErrMin= 1.86D-05 ErrMax= 1.86D-05 EMaxC= 1.00D-01 BMatC= 6.77D-08 BMatP= 2.77D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-02-0.546D-01 0.566D-01 0.123D+00 0.871D+00 Coeff: 0.339D-02-0.546D-01 0.566D-01 0.123D+00 0.871D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=1.01D-04 DE=-9.11D-06 OVMax= 3.78D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.263828650446 Delta-E= -0.000051119185 Rises=F Damp=F DIIS: error= 2.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263828650446 IErMin= 1 ErrMin= 2.40D-05 ErrMax= 2.40D-05 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=1.01D-04 DE=-5.11D-05 OVMax= 1.83D-04 Cycle 7 Pass 1 IDiag 1: E= -250.263828692215 Delta-E= -0.000000041770 Rises=F Damp=F DIIS: error= 2.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263828692215 IErMin= 2 ErrMin= 2.23D-05 ErrMax= 2.23D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.478D+00 0.522D+00 Coeff: 0.478D+00 0.522D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.37D-06 MaxDP=1.05D-04 DE=-4.18D-08 OVMax= 9.98D-05 Cycle 8 Pass 1 IDiag 1: E= -250.263828715680 Delta-E= -0.000000023465 Rises=F Damp=F DIIS: error= 1.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263828715680 IErMin= 3 ErrMin= 1.38D-05 ErrMax= 1.38D-05 EMaxC= 1.00D-01 BMatC= 4.08D-08 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-01 0.355D+00 0.663D+00 Coeff: -0.177D-01 0.355D+00 0.663D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.64D-06 MaxDP=3.87D-05 DE=-2.35D-08 OVMax= 6.70D-05 Cycle 9 Pass 1 IDiag 1: E= -250.263828725887 Delta-E= -0.000000010207 Rises=F Damp=F DIIS: error= 4.17D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263828725887 IErMin= 4 ErrMin= 4.17D-06 ErrMax= 4.17D-06 EMaxC= 1.00D-01 BMatC= 3.29D-09 BMatP= 4.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.288D-01 0.205D+00 0.417D+00 0.406D+00 Coeff: -0.288D-01 0.205D+00 0.417D+00 0.406D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.14D-07 MaxDP=9.79D-06 DE=-1.02D-08 OVMax= 2.45D-05 Cycle 10 Pass 1 IDiag 1: E= -250.263828727067 Delta-E= -0.000000001179 Rises=F Damp=F DIIS: error= 1.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263828727067 IErMin= 5 ErrMin= 1.02D-06 ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 3.29D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02-0.325D-01-0.707D-01 0.314D-01 0.107D+01 Coeff: 0.119D-02-0.325D-01-0.707D-01 0.314D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=1.05D-05 DE=-1.18D-09 OVMax= 3.67D-05 Cycle 11 Pass 1 IDiag 1: E= -250.263828727289 Delta-E= -0.000000000222 Rises=F Damp=F DIIS: error= 5.81D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263828727289 IErMin= 6 ErrMin= 5.81D-07 ErrMax= 5.81D-07 EMaxC= 1.00D-01 BMatC= 2.61D-11 BMatP= 8.05D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.646D-02-0.576D-01-0.117D+00-0.727D-01 0.425D+00 0.816D+00 Coeff: 0.646D-02-0.576D-01-0.117D+00-0.727D-01 0.425D+00 0.816D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=5.95D-06 DE=-2.22D-10 OVMax= 2.05D-05 Cycle 12 Pass 1 IDiag 1: E= -250.263828727349 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263828727349 IErMin= 7 ErrMin= 2.49D-07 ErrMax= 2.49D-07 EMaxC= 1.00D-01 BMatC= 9.52D-12 BMatP= 2.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-02-0.255D-01-0.492D-01-0.476D-01 0.659D-02 0.451D+00 Coeff-Com: 0.661D+00 Coeff: 0.339D-02-0.255D-01-0.492D-01-0.476D-01 0.659D-02 0.451D+00 Coeff: 0.661D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=2.55D-06 DE=-6.00D-11 OVMax= 8.86D-06 Cycle 13 Pass 1 IDiag 1: E= -250.263828727361 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.263828727361 IErMin= 8 ErrMin= 1.48D-07 ErrMax= 1.48D-07 EMaxC= 1.00D-01 BMatC= 2.95D-12 BMatP= 9.52D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-03 0.776D-03 0.379D-02-0.914D-02-0.125D+00 0.486D-01 Coeff-Com: 0.425D+00 0.656D+00 Coeff: 0.185D-03 0.776D-03 0.379D-02-0.914D-02-0.125D+00 0.486D-01 Coeff: 0.425D+00 0.656D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=1.29D-06 DE=-1.23D-11 OVMax= 4.35D-06 Cycle 14 Pass 1 IDiag 1: E= -250.263828727364 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.77D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.263828727364 IErMin= 9 ErrMin= 3.77D-08 ErrMax= 3.77D-08 EMaxC= 1.00D-01 BMatC= 2.70D-13 BMatP= 2.95D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-03 0.377D-02 0.779D-02 0.258D-02-0.481D-01-0.433D-01 Coeff-Com: 0.677D-01 0.269D+00 0.741D+00 Coeff: -0.375D-03 0.377D-02 0.779D-02 0.258D-02-0.481D-01-0.433D-01 Coeff: 0.677D-01 0.269D+00 0.741D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=3.58D-07 DE=-3.47D-12 OVMax= 1.14D-06 Cycle 15 Pass 1 IDiag 1: E= -250.263828727365 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.91D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.263828727365 IErMin=10 ErrMin= 1.91D-08 ErrMax= 1.91D-08 EMaxC= 1.00D-01 BMatC= 9.62D-14 BMatP= 2.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-03 0.214D-02 0.354D-02 0.442D-02 0.802D-02-0.409D-01 Coeff-Com: -0.870D-01-0.265D-01 0.434D+00 0.702D+00 Coeff: -0.279D-03 0.214D-02 0.354D-02 0.442D-02 0.802D-02-0.409D-01 Coeff: -0.870D-01-0.265D-01 0.434D+00 0.702D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=6.81D-09 MaxDP=1.57D-07 DE=-7.39D-13 OVMax= 4.71D-07 SCF Done: E(UB+HF-LYP) = -250.263828727 A.U. after 15 cycles Convg = 0.6807D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487021602487D+02 PE=-1.024858343111D+03 EE= 2.982458550235D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:28:04 2008, MaxMem= 62914560 cpu: 45.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5937. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:28:06 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:28:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:28:14 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.45366711D+00-5.74319511D-03 5.53622654D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002642846 0.000654303 -0.001454634 2 6 -0.000236875 -0.000082728 0.000609426 3 6 0.000060404 -0.000087632 -0.000386420 4 6 0.000323743 -0.000451785 0.000243866 5 6 -0.000878059 0.000946053 0.000408955 6 7 -0.001678091 -0.002463210 0.000187003 7 1 0.000003648 0.000006923 0.000026805 8 1 -0.000230777 0.000370273 0.000225396 9 1 0.000069886 0.000179205 0.000081031 10 1 -0.000061263 -0.000023010 0.000073858 11 1 -0.000113600 0.000969388 -0.000362311 12 1 0.000258020 0.000304054 -0.000104820 13 1 -0.000160161 -0.000210386 0.000335529 14 1 0.000092065 -0.000145848 -0.000128882 15 1 -0.000091788 0.000034402 0.000245197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642846 RMS 0.000716340 Leave Link 716 at Thu Jun 5 22:28:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001985414 RMS 0.000324681 Search for a local minimum. Step number 13 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 Trust test= 1.30D+00 RLast= 8.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00358 0.00532 0.00764 0.00934 Eigenvalues --- 0.01107 0.01538 0.01622 0.01690 0.01773 Eigenvalues --- 0.01923 0.01983 0.03978 0.05277 0.07612 Eigenvalues --- 0.07992 0.14370 0.14744 0.15481 0.15994 Eigenvalues --- 0.15999 0.16003 0.16403 0.19798 0.21658 Eigenvalues --- 0.24474 0.35251 0.35329 0.35355 0.35390 Eigenvalues --- 0.35505 0.38490 0.38490 0.39740 0.41076 Eigenvalues --- 0.43802 0.45822 0.56122 0.602151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07117600D-04. Quartic linear search produced a step of 0.28298. Iteration 1 RMS(Cart)= 0.00985092 RMS(Int)= 0.00054688 Iteration 2 RMS(Cart)= 0.00033148 RMS(Int)= 0.00038230 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00038230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67377 0.00062 0.00005 0.00133 0.00135 2.67513 R2 2.52049 -0.00199 -0.00017 -0.00385 -0.00369 2.51680 R3 2.05151 0.00007 0.00015 0.00038 0.00052 2.05204 R4 6.17052 -0.00012 -0.00888 -0.01250 -0.02162 6.14889 R5 2.66680 -0.00022 0.00016 -0.00007 0.00005 2.66686 R6 2.05077 -0.00002 -0.00008 -0.00019 -0.00027 2.05050 R7 2.66541 -0.00038 0.00014 -0.00022 -0.00010 2.66531 R8 2.05278 0.00003 0.00005 0.00022 0.00027 2.05305 R9 2.67815 0.00003 0.00019 0.00009 0.00031 2.67845 R10 2.05083 -0.00002 -0.00008 -0.00020 -0.00028 2.05056 R11 2.51440 -0.00044 -0.00062 -0.00176 -0.00232 2.51208 R12 2.05320 0.00004 0.00014 0.00029 0.00043 2.05363 R13 6.44525 -0.00014 0.00331 -0.02579 -0.02253 6.42272 R14 5.01839 -0.00013 -0.04837 0.00528 -0.04294 4.97545 R15 7.37129 0.00005 0.03405 -0.04538 -0.01129 7.36000 R16 1.41224 0.00002 0.00047 0.00007 0.00054 1.41278 R17 1.40791 0.00004 0.00001 0.00012 0.00013 1.40804 A1 1.99828 0.00034 0.00093 0.00153 0.00253 2.00081 A2 2.18561 -0.00038 -0.00007 -0.00127 -0.00138 2.18423 A3 2.09929 0.00003 -0.00085 -0.00027 -0.00115 2.09813 A4 1.19679 0.00025 0.01572 -0.00698 0.00872 1.20551 A5 2.07634 -0.00013 -0.00067 -0.00134 -0.00204 2.07430 A6 2.06840 0.00016 0.00070 0.00126 0.00194 2.07034 A7 2.13844 -0.00003 -0.00001 0.00010 0.00009 2.13853 A8 2.11293 -0.00014 0.00043 0.00100 0.00141 2.11434 A9 2.08518 0.00007 -0.00018 -0.00039 -0.00057 2.08461 A10 2.08503 0.00007 -0.00025 -0.00055 -0.00080 2.08423 A11 2.07802 -0.00040 -0.00061 -0.00231 -0.00288 2.07514 A12 2.13817 0.00011 -0.00015 0.00034 0.00017 2.13834 A13 2.06694 0.00030 0.00076 0.00200 0.00274 2.06968 A14 1.99598 0.00064 0.00088 0.00277 0.00369 1.99966 A15 2.18161 -0.00021 -0.00021 -0.00041 -0.00076 2.18085 A16 2.10559 -0.00043 -0.00067 -0.00239 -0.00301 2.10257 A17 0.33375 -0.00062 -0.01499 0.00696 -0.00820 0.32555 A18 2.30414 -0.00030 -0.00070 -0.00097 -0.00213 2.30202 A19 2.94624 0.00043 0.01280 -0.00340 0.00941 2.95564 A20 2.14658 -0.00033 -0.01694 0.00817 -0.00901 2.13758 A21 1.11991 -0.00021 -0.00486 0.00174 -0.00302 1.11689 A22 1.86986 -0.00031 0.01873 -0.01150 0.00524 1.87509 A23 1.63518 -0.00008 -0.01845 0.02264 0.00630 1.64148 A24 1.62344 -0.00021 -0.00209 -0.00325 -0.00545 1.61798 A25 1.78075 -0.00019 -0.00911 0.01244 0.00318 1.78393 A26 3.08868 -0.00004 -0.00205 0.00198 -0.00035 3.08833 A27 3.14121 -0.00036 -0.00016 -0.01431 -0.01490 3.12631 D1 -0.00771 0.00000 0.00412 0.00570 0.00984 0.00213 D2 3.13691 -0.00004 0.00211 0.00021 0.00235 3.13927 D3 3.13712 0.00009 0.00279 0.00806 0.01088 -3.13519 D4 -0.00145 0.00005 0.00078 0.00258 0.00339 0.00194 D5 1.01127 -0.00003 -0.09848 0.11096 0.01242 1.02369 D6 -2.16705 -0.00008 -0.10218 0.10809 0.00566 -2.16139 D7 0.03786 -0.00032 -0.00741 -0.02062 -0.02770 0.01016 D8 2.96511 0.00014 -0.00202 0.04784 0.04605 3.01116 D9 -3.10679 -0.00041 -0.00614 -0.02286 -0.02868 -3.13548 D10 -0.17954 0.00005 -0.00076 0.04559 0.04507 -0.13447 D11 -2.09553 -0.00014 -0.09895 0.10277 0.00336 -2.09217 D12 -0.00855 0.00013 -0.00101 0.00346 0.00224 -0.00631 D13 -3.14043 0.00002 -0.00170 -0.00259 -0.00429 3.13847 D14 3.12989 0.00017 0.00108 0.00917 0.01004 3.13993 D15 -0.00199 0.00006 0.00039 0.00313 0.00351 0.00152 D16 0.00176 -0.00002 -0.00023 -0.00159 -0.00166 0.00010 D17 -3.12851 -0.00011 0.00018 -0.00468 -0.00427 -3.13278 D18 3.13364 0.00009 0.00046 0.00446 0.00487 3.13851 D19 0.00336 0.00000 0.00087 0.00137 0.00227 0.00563 D20 0.02066 -0.00022 -0.00175 -0.00925 -0.01093 0.00973 D21 -3.11478 -0.00006 0.00173 -0.00409 -0.00200 -3.11679 D22 -3.13179 -0.00013 -0.00214 -0.00630 -0.00844 -3.14023 D23 0.01595 0.00002 0.00134 -0.00114 0.00049 0.01644 D24 2.10320 -0.00001 -0.01986 0.04029 0.02091 2.12411 D25 -1.06494 -0.00005 -0.02181 0.04080 0.01898 -1.04596 D26 -0.04440 0.00042 0.00619 0.02237 0.02820 -0.01620 D27 3.06971 0.00002 -0.00682 0.00247 -0.00408 3.06563 D28 3.09133 0.00028 0.00288 0.01747 0.01972 3.11105 D29 -0.07774 -0.00012 -0.01014 -0.00243 -0.01257 -0.09031 D30 -1.08025 0.00031 -0.02268 0.05574 0.03323 -1.04702 D31 0.95083 0.00036 -0.08997 0.11659 0.02666 0.97749 D32 0.87879 0.00017 -0.09822 0.11125 0.01308 0.89187 D33 2.21182 -0.00013 -0.02113 -0.01243 -0.03370 2.17813 D34 1.95579 0.00000 -0.02680 0.04263 0.01535 1.97115 Item Value Threshold Converged? Maximum Force 0.001985 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.035127 0.001800 NO RMS Displacement 0.010099 0.001200 NO Predicted change in Energy=-6.303521D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:28:16 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051645 0.090741 -0.302161 2 6 0 0.034671 0.080307 1.113315 3 6 0 1.260446 0.003644 1.808438 4 6 0 2.487670 -0.069548 1.117171 5 6 0 2.476755 -0.065118 -0.300157 6 7 0 1.266615 0.022088 -0.843377 7 1 0 1.258778 -0.002059 2.894851 8 1 0 -0.826869 0.152487 -0.937427 9 1 0 -0.922126 0.135924 1.622084 10 1 0 3.442198 -0.137245 1.628787 11 1 0 3.359358 -0.139539 -0.929810 12 1 0 0.894804 0.224151 -3.442040 13 1 0 1.275319 -0.400067 -3.598515 14 1 0 4.463446 -0.246028 -3.051864 15 1 0 4.834244 0.373646 -2.868305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415617 0.000000 3 C 2.433806 1.411240 0.000000 4 C 2.823901 2.457575 1.410420 0.000000 5 C 2.430114 2.825390 2.435222 1.417377 0.000000 6 N 1.331833 2.312946 2.651886 2.311519 1.329335 7 H 3.418577 2.163121 1.086429 2.162146 3.419871 8 H 1.085892 2.225535 3.452363 3.906001 3.371556 9 H 2.157079 1.085080 2.194504 3.453095 3.909964 10 H 3.908502 3.453155 2.193665 1.085107 2.158266 11 H 3.374602 3.908483 3.453105 2.225954 1.086734 12 H 3.253853 4.638080 5.267811 4.838377 3.529543 13 H 3.550243 4.896051 5.422024 4.880240 3.526302 14 H 5.209441 6.088454 5.826155 4.616892 3.398759 15 H 5.434923 6.243017 5.897530 4.646166 3.513639 6 7 8 9 10 6 N 0.000000 7 H 3.738314 0.000000 8 H 2.099648 4.365794 0.000000 9 H 3.298794 2.528896 2.561337 0.000000 10 H 3.296990 2.527552 4.989422 4.372870 0.000000 11 H 2.100754 4.365704 4.196407 4.991909 2.559939 12 H 2.632893 6.351365 3.040129 5.380927 5.686222 13 H 2.787307 6.505574 3.435971 5.689526 5.664727 14 H 3.894744 6.759648 5.711137 7.141153 4.792002 15 H 4.117269 6.792576 5.985432 7.304513 4.735256 11 12 13 14 15 11 H 0.000000 12 H 3.538021 0.000000 13 H 3.396039 0.747612 0.000000 14 H 2.394465 3.620567 3.238319 0.000000 15 H 2.489259 3.983805 3.714538 0.745104 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0086088 3.4306455 2.0446747 Leave Link 202 at Thu Jun 5 22:28:18 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.7779981950 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:28:20 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:28:22 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:28:23 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.312779707379 Leave Link 401 at Thu Jun 5 22:28:25 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.263723365537 DIIS: error= 8.36D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263723365537 IErMin= 1 ErrMin= 8.36D-04 ErrMax= 8.36D-04 EMaxC= 1.00D-01 BMatC= 2.05D-04 BMatP= 2.05D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.36D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.50D-04 MaxDP=3.10D-03 OVMax= 5.58D-03 Cycle 2 Pass 0 IDiag 1: E= -250.263856404289 Delta-E= -0.000133038752 Rises=F Damp=F DIIS: error= 1.85D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263856404289 IErMin= 2 ErrMin= 1.85D-04 ErrMax= 1.85D-04 EMaxC= 1.00D-01 BMatC= 8.36D-06 BMatP= 2.05D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03 Coeff-Com: -0.291D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.290D-01 0.103D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.84D-05 MaxDP=1.36D-03 DE=-1.33D-04 OVMax= 2.56D-03 Cycle 3 Pass 0 IDiag 1: E= -250.263854245534 Delta-E= 0.000002158754 Rises=F Damp=F DIIS: error= 4.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.263856404289 IErMin= 2 ErrMin= 1.85D-04 ErrMax= 4.23D-04 EMaxC= 1.00D-01 BMatC= 2.42D-05 BMatP= 8.36D-06 IDIUse=3 WtCom= 3.27D-01 WtEn= 6.73D-01 Coeff-Com: -0.546D-01 0.686D+00 0.369D+00 Coeff-En: 0.000D+00 0.625D+00 0.375D+00 Coeff: -0.179D-01 0.645D+00 0.373D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.68D-05 MaxDP=9.95D-04 DE= 2.16D-06 OVMax= 1.16D-03 Cycle 4 Pass 0 IDiag 1: E= -250.263860756582 Delta-E= -0.000006511048 Rises=F Damp=F DIIS: error= 7.70D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263860756582 IErMin= 4 ErrMin= 7.70D-05 ErrMax= 7.70D-05 EMaxC= 1.00D-01 BMatC= 8.34D-07 BMatP= 8.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.756D-02 0.352D-01 0.156D+00 0.816D+00 Coeff: -0.756D-02 0.352D-01 0.156D+00 0.816D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.43D-05 MaxDP=3.62D-04 DE=-6.51D-06 OVMax= 9.46D-04 Cycle 5 Pass 0 IDiag 1: E= -250.263861270712 Delta-E= -0.000000514129 Rises=F Damp=F DIIS: error= 3.57D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263861270712 IErMin= 5 ErrMin= 3.57D-05 ErrMax= 3.57D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 8.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.399D-02-0.767D-01 0.270D-01 0.398D+00 0.648D+00 Coeff: 0.399D-02-0.767D-01 0.270D-01 0.398D+00 0.648D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=7.13D-06 MaxDP=2.01D-04 DE=-5.14D-07 OVMax= 5.02D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.263912774846 Delta-E= -0.000051504134 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263912774846 IErMin= 1 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=7.13D-06 MaxDP=2.01D-04 DE=-5.15D-05 OVMax= 3.84D-04 Cycle 7 Pass 1 IDiag 1: E= -250.263912872241 Delta-E= -0.000000097396 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263912872241 IErMin= 2 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 6.09D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D+00 0.680D+00 Coeff: 0.320D+00 0.680D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=6.80D-05 DE=-9.74D-08 OVMax= 1.76D-04 Cycle 8 Pass 1 IDiag 1: E= -250.263912888218 Delta-E= -0.000000015977 Rises=F Damp=F DIIS: error= 1.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263912888218 IErMin= 2 ErrMin= 1.53D-05 ErrMax= 1.61D-05 EMaxC= 1.00D-01 BMatC= 4.54D-08 BMatP= 6.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.547D-01 0.471D+00 0.584D+00 Coeff: -0.547D-01 0.471D+00 0.584D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=5.56D-05 DE=-1.60D-08 OVMax= 1.43D-04 Cycle 9 Pass 1 IDiag 1: E= -250.263912908713 Delta-E= -0.000000020495 Rises=F Damp=F DIIS: error= 5.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263912908713 IErMin= 4 ErrMin= 5.66D-06 ErrMax= 5.66D-06 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 4.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-01 0.179D+00 0.277D+00 0.592D+00 Coeff: -0.478D-01 0.179D+00 0.277D+00 0.592D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.03D-06 MaxDP=2.93D-05 DE=-2.05D-08 OVMax= 7.29D-05 Cycle 10 Pass 1 IDiag 1: E= -250.263912911945 Delta-E= -0.000000003232 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263912911945 IErMin= 5 ErrMin= 4.98D-06 ErrMax= 4.98D-06 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 3.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-01-0.310D+00-0.344D+00 0.420D+00 0.121D+01 Coeff: 0.200D-01-0.310D+00-0.344D+00 0.420D+00 0.121D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.99D-06 MaxDP=6.51D-05 DE=-3.23D-09 OVMax= 1.59D-04 Cycle 11 Pass 1 IDiag 1: E= -250.263912915171 Delta-E= -0.000000003226 Rises=F Damp=F DIIS: error= 8.88D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263912915171 IErMin= 6 ErrMin= 8.88D-07 ErrMax= 8.88D-07 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-01-0.163D+00-0.192D+00 0.130D+00 0.590D+00 0.622D+00 Coeff: 0.135D-01-0.163D+00-0.192D+00 0.130D+00 0.590D+00 0.622D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.18D-07 MaxDP=9.75D-06 DE=-3.23D-09 OVMax= 2.41D-05 Cycle 12 Pass 1 IDiag 1: E= -250.263912915277 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 6.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263912915277 IErMin= 7 ErrMin= 6.33D-07 ErrMax= 6.33D-07 EMaxC= 1.00D-01 BMatC= 4.21D-11 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.582D-02-0.569D-01-0.709D-01 0.160D-01 0.195D+00 0.380D+00 Coeff-Com: 0.531D+00 Coeff: 0.582D-02-0.569D-01-0.709D-01 0.160D-01 0.195D+00 0.380D+00 Coeff: 0.531D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=9.12D-08 MaxDP=2.22D-06 DE=-1.06D-10 OVMax= 5.89D-06 Cycle 13 Pass 1 IDiag 1: E= -250.263912915294 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.263912915294 IErMin= 8 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 5.49D-12 BMatP= 4.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.934D-03-0.545D-02-0.864D-02-0.129D-01 0.164D-01 0.108D+00 Coeff-Com: 0.310D+00 0.591D+00 Coeff: 0.934D-03-0.545D-02-0.864D-02-0.129D-01 0.164D-01 0.108D+00 Coeff: 0.310D+00 0.591D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.61D-08 MaxDP=5.07D-07 DE=-1.66D-11 OVMax= 1.31D-06 Cycle 14 Pass 1 IDiag 1: E= -250.263912915293 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.32D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -250.263912915294 IErMin= 9 ErrMin= 4.32D-08 ErrMax= 4.32D-08 EMaxC= 1.00D-01 BMatC= 3.44D-13 BMatP= 5.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-03 0.363D-02 0.392D-02-0.713D-02-0.139D-01 0.630D-02 Coeff-Com: 0.790D-01 0.248D+00 0.681D+00 Coeff: -0.174D-03 0.363D-02 0.392D-02-0.713D-02-0.139D-01 0.630D-02 Coeff: 0.790D-01 0.248D+00 0.681D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=9.95D-09 MaxDP=2.09D-07 DE= 2.84D-13 OVMax= 6.97D-07 SCF Done: E(UB+HF-LYP) = -250.263912915 A.U. after 14 cycles Convg = 0.9952D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487076019140D+02 PE=-1.025127865176D+03 EE= 2.983783521516D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:28:47 2008, MaxMem= 62914560 cpu: 42.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5940. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:28:49 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:28:50 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:28:56 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.45136621D+00 3.25211249D-03 5.35712073D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000211442 0.000108737 -0.000988812 2 6 0.000539804 0.000232101 0.000029975 3 6 -0.000077197 0.000031076 0.000228451 4 6 -0.000485454 -0.000090164 -0.000313859 5 6 0.001106599 -0.000425990 0.000236792 6 7 -0.001104200 -0.000715549 0.000381047 7 1 -0.000034439 -0.000078156 -0.000030220 8 1 -0.000230560 0.000050290 0.000414807 9 1 -0.000048448 0.000063164 -0.000022578 10 1 0.000057137 -0.000006664 -0.000065354 11 1 -0.000058394 0.000837363 -0.000133931 12 1 0.000312432 0.000232309 -0.000151681 13 1 -0.000216953 -0.000132680 0.000332698 14 1 0.000127534 -0.000106070 -0.000132199 15 1 -0.000099304 0.000000233 0.000214865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106599 RMS 0.000381352 Leave Link 716 at Thu Jun 5 22:28:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000567628 RMS 0.000159796 Search for a local minimum. Step number 14 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 Trust test= 1.34D+00 RLast= 1.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00293 0.00394 0.00738 0.01028 Eigenvalues --- 0.01173 0.01536 0.01626 0.01662 0.01777 Eigenvalues --- 0.01979 0.02030 0.03570 0.05224 0.07613 Eigenvalues --- 0.08063 0.14134 0.14827 0.15394 0.15994 Eigenvalues --- 0.16002 0.16003 0.16422 0.20175 0.21645 Eigenvalues --- 0.25091 0.35252 0.35330 0.35355 0.35393 Eigenvalues --- 0.35513 0.38490 0.38496 0.39692 0.41180 Eigenvalues --- 0.43816 0.45821 0.55682 0.636131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.14383703D-05. Quartic linear search produced a step of 0.51091. Iteration 1 RMS(Cart)= 0.01610231 RMS(Int)= 0.00067504 Iteration 2 RMS(Cart)= 0.00058440 RMS(Int)= 0.00014298 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00014298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67513 0.00010 0.00069 0.00048 0.00117 2.67630 R2 2.51680 -0.00035 -0.00188 -0.00080 -0.00264 2.51416 R3 2.05204 -0.00005 0.00027 -0.00011 0.00016 2.05220 R4 6.14889 -0.00005 -0.01105 -0.01339 -0.02443 6.12446 R5 2.66686 -0.00019 0.00003 -0.00048 -0.00049 2.66637 R6 2.05050 0.00004 -0.00014 0.00012 -0.00002 2.05049 R7 2.66531 -0.00009 -0.00005 0.00006 -0.00002 2.66528 R8 2.05305 -0.00003 0.00014 -0.00008 0.00006 2.05311 R9 2.67845 -0.00028 0.00016 -0.00044 -0.00028 2.67817 R10 2.05056 0.00002 -0.00014 0.00006 -0.00008 2.05047 R11 2.51208 0.00057 -0.00119 0.00093 -0.00025 2.51183 R12 2.05363 -0.00003 0.00022 0.00002 0.00024 2.05386 R13 6.42272 -0.00030 -0.01151 -0.01717 -0.02880 6.39392 R14 4.97545 -0.00012 -0.02194 -0.00028 -0.02225 4.95320 R15 7.36000 0.00027 -0.00577 -0.02362 -0.02928 7.33072 R16 1.41278 -0.00007 0.00028 -0.00023 0.00004 1.41283 R17 1.40804 0.00000 0.00007 0.00001 0.00008 1.40812 A1 2.00081 -0.00023 0.00129 -0.00087 0.00048 2.00129 A2 2.18423 -0.00015 -0.00071 -0.00118 -0.00191 2.18232 A3 2.09813 0.00038 -0.00059 0.00205 0.00143 2.09957 A4 1.20551 0.00044 0.00446 -0.00264 0.00182 1.20733 A5 2.07430 0.00027 -0.00104 0.00076 -0.00029 2.07401 A6 2.07034 -0.00018 0.00099 -0.00072 0.00028 2.07062 A7 2.13853 -0.00009 0.00005 -0.00003 0.00001 2.13855 A8 2.11434 -0.00017 0.00072 -0.00066 0.00002 2.11436 A9 2.08461 0.00005 -0.00029 0.00007 -0.00021 2.08440 A10 2.08423 0.00011 -0.00041 0.00059 0.00020 2.08443 A11 2.07514 0.00018 -0.00147 0.00078 -0.00070 2.07444 A12 2.13834 0.00000 0.00009 0.00026 0.00034 2.13868 A13 2.06968 -0.00018 0.00140 -0.00100 0.00039 2.07007 A14 1.99966 -0.00015 0.00188 -0.00089 0.00102 2.00069 A15 2.18085 0.00018 -0.00039 0.00023 -0.00023 2.18062 A16 2.10257 -0.00003 -0.00154 0.00085 -0.00072 2.10186 A17 0.32555 -0.00015 -0.00419 0.00453 0.00035 0.32590 A18 2.30202 0.00009 -0.00109 0.00092 -0.00044 2.30158 A19 2.95564 0.00009 0.00481 -0.00238 0.00213 2.95778 A20 2.13758 -0.00024 -0.00460 0.00544 0.00081 2.13839 A21 1.11689 -0.00005 -0.00154 0.00297 0.00155 1.11845 A22 1.87509 -0.00026 0.00268 -0.01308 -0.01088 1.86421 A23 1.64148 -0.00019 0.00322 0.01240 0.01605 1.65753 A24 1.61798 -0.00019 -0.00279 -0.00248 -0.00526 1.61273 A25 1.78393 -0.00015 0.00162 0.00625 0.00774 1.79167 A26 3.08833 -0.00010 -0.00018 -0.00266 -0.00290 3.08543 A27 3.12631 -0.00021 -0.00761 -0.01370 -0.02169 3.10461 D1 0.00213 -0.00009 0.00503 -0.00521 -0.00023 0.00190 D2 3.13927 -0.00004 0.00120 -0.00096 0.00015 3.13941 D3 -3.13519 0.00000 0.00556 -0.00630 -0.00066 -3.13585 D4 0.00194 0.00004 0.00173 -0.00205 -0.00029 0.00166 D5 1.02369 0.00001 0.00635 0.07903 0.08549 1.10917 D6 -2.16139 -0.00002 0.00289 0.08070 0.08364 -2.07775 D7 0.01016 0.00001 -0.01415 0.00163 -0.01224 -0.00208 D8 3.01116 0.00011 0.02353 0.03326 0.05698 3.06814 D9 -3.13548 -0.00007 -0.01465 0.00266 -0.01184 3.13587 D10 -0.13447 0.00003 0.02302 0.03429 0.05738 -0.07709 D11 -2.09217 0.00002 0.00172 0.08512 0.08675 -2.00542 D12 -0.00631 0.00010 0.00114 0.00470 0.00576 -0.00055 D13 3.13847 0.00007 -0.00219 0.00455 0.00235 3.14082 D14 3.13993 0.00005 0.00513 0.00028 0.00536 -3.13789 D15 0.00152 0.00003 0.00179 0.00012 0.00196 0.00348 D16 0.00010 -0.00003 -0.00085 -0.00033 -0.00108 -0.00098 D17 -3.13278 -0.00007 -0.00218 -0.00510 -0.00715 -3.13993 D18 3.13851 0.00000 0.00249 -0.00017 0.00232 3.14083 D19 0.00563 -0.00004 0.00116 -0.00495 -0.00374 0.00188 D20 0.00973 -0.00005 -0.00559 -0.00316 -0.00870 0.00103 D21 -3.11679 -0.00012 -0.00102 -0.01681 -0.01758 -3.13436 D22 -3.14023 -0.00001 -0.00431 0.00143 -0.00287 3.14008 D23 0.01644 -0.00008 0.00025 -0.01222 -0.01175 0.00469 D24 2.12411 -0.00006 0.01068 0.01734 0.02828 2.15239 D25 -1.04596 -0.00003 0.00970 0.02754 0.03720 -1.00876 D26 -0.01620 0.00006 0.01441 0.00264 0.01678 0.00058 D27 3.06563 -0.00004 -0.00209 0.00048 -0.00146 3.06417 D28 3.11105 0.00013 0.01007 0.01562 0.02523 3.13628 D29 -0.09031 0.00003 -0.00642 0.01346 0.00699 -0.08332 D30 -1.04702 0.00026 0.01698 0.05148 0.06856 -0.97846 D31 0.97749 0.00018 0.01362 0.07905 0.09258 1.07007 D32 0.89187 0.00012 0.00669 0.08313 0.08966 0.98153 D33 2.17813 -0.00004 -0.01722 -0.00120 -0.01860 2.15953 D34 1.97115 -0.00003 0.00784 0.03098 0.03872 2.00987 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.097161 0.001800 NO RMS Displacement 0.016079 0.001200 NO Predicted change in Energy=-3.730964D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:28:59 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056801 0.092247 -0.307957 2 6 0 0.038236 0.083165 1.108128 3 6 0 1.262751 -0.000355 1.804156 4 6 0 2.490507 -0.074696 1.113981 5 6 0 2.480142 -0.065655 -0.303181 6 7 0 1.270398 0.016084 -0.847814 7 1 0 1.259822 -0.007315 2.890591 8 1 0 -0.821958 0.158280 -0.942596 9 1 0 -0.918626 0.144699 1.616076 10 1 0 3.444797 -0.141102 1.626116 11 1 0 3.364269 -0.124860 -0.932526 12 1 0 0.900756 0.226662 -3.434182 13 1 0 1.223903 -0.427019 -3.599219 14 1 0 4.459913 -0.230590 -3.042066 15 1 0 4.845243 0.373838 -2.838519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416236 0.000000 3 C 2.433909 1.410981 0.000000 4 C 2.823597 2.457353 1.410408 0.000000 5 C 2.428484 2.824331 2.434578 1.417229 0.000000 6 N 1.330438 2.312669 2.652032 2.312044 1.329205 7 H 3.418755 2.162784 1.086462 2.162283 3.419468 8 H 1.085977 2.225095 3.451931 3.905920 3.370884 9 H 2.157803 1.085072 2.194270 3.452885 3.908890 10 H 3.908146 3.453008 2.193817 1.085063 2.158342 11 H 3.372916 3.907690 3.452724 2.225797 1.086858 12 H 3.240927 4.625701 5.255736 4.827412 3.518959 13 H 3.530463 4.881108 5.420333 4.893125 3.545784 14 H 5.192973 6.072379 5.810397 4.601694 3.383517 15 H 5.423303 6.226382 5.876113 4.622578 3.494968 6 7 8 9 10 6 N 0.000000 7 H 3.738494 0.000000 8 H 2.099324 4.365153 0.000000 9 H 3.298352 2.528464 2.560534 0.000000 10 H 3.297431 2.528025 4.989300 4.372784 0.000000 11 H 2.100318 4.365632 4.195803 4.991114 2.559961 12 H 2.621121 6.339276 3.029921 5.368610 5.675739 13 H 2.787244 6.503467 3.403787 5.667151 5.684914 14 H 3.879252 6.744394 5.697118 7.125153 4.778116 15 H 4.107360 6.769286 5.979813 7.288217 4.707376 11 12 13 14 15 11 H 0.000000 12 H 3.528561 0.000000 13 H 3.432742 0.747636 0.000000 14 H 2.379448 3.609769 3.289493 0.000000 15 H 2.464710 3.991923 3.786045 0.745147 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9974765 3.4454746 2.0485499 Leave Link 202 at Thu Jun 5 22:29:01 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.8565875780 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:29:07 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5946. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:29:08 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:29:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.312777520160 Leave Link 401 at Thu Jun 5 22:29:12 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.263849453501 DIIS: error= 5.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263849453501 IErMin= 1 ErrMin= 5.66D-04 ErrMax= 5.66D-04 EMaxC= 1.00D-01 BMatC= 8.55D-05 BMatP= 8.55D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.74D-04 MaxDP=1.83D-03 OVMax= 3.75D-03 Cycle 2 Pass 0 IDiag 1: E= -250.263911564142 Delta-E= -0.000062110641 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263911564142 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 2.80D-06 BMatP= 8.55D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.435D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.434D-01 0.104D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.84D-05 MaxDP=6.68D-04 DE=-6.21D-05 OVMax= 1.74D-03 Cycle 3 Pass 0 IDiag 1: E= -250.263912297775 Delta-E= -0.000000733633 Rises=F Damp=F DIIS: error= 2.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263912297775 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 2.07D-04 EMaxC= 1.00D-01 BMatC= 5.32D-06 BMatP= 2.80D-06 IDIUse=3 WtCom= 4.10D-01 WtEn= 5.90D-01 Coeff-Com: -0.509D-01 0.642D+00 0.409D+00 Coeff-En: 0.000D+00 0.266D+00 0.734D+00 Coeff: -0.209D-01 0.420D+00 0.601D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.69D-05 MaxDP=7.61D-04 DE=-7.34D-07 OVMax= 8.62D-04 Cycle 4 Pass 0 IDiag 1: E= -250.263912851948 Delta-E= -0.000000554173 Rises=F Damp=F DIIS: error= 1.87D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263912851948 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.87D-04 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 2.80D-06 IDIUse=3 WtCom= 4.22D-01 WtEn= 5.78D-01 Coeff-Com: -0.127D-01 0.845D-01 0.448D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.411D+00 0.589D+00 Coeff: -0.534D-02 0.357D-01 0.427D+00 0.543D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.61D-05 MaxDP=3.98D-04 DE=-5.54D-07 OVMax= 5.92D-04 Cycle 5 Pass 0 IDiag 1: E= -250.263913938415 Delta-E= -0.000001086467 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263913938415 IErMin= 5 ErrMin= 3.29D-05 ErrMax= 3.29D-05 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 2.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02-0.504D-01 0.138D+00 0.286D+00 0.625D+00 Coeff: 0.148D-02-0.504D-01 0.138D+00 0.286D+00 0.625D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=1.21D-04 DE=-1.09D-06 OVMax= 3.41D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.263965419861 Delta-E= -0.000051481446 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263965419861 IErMin= 1 ErrMin= 2.44D-05 ErrMax= 2.44D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=1.21D-04 DE=-5.15D-05 OVMax= 3.44D-04 Cycle 7 Pass 1 IDiag 1: E= -250.263965507668 Delta-E= -0.000000087807 Rises=F Damp=F DIIS: error= 1.28D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263965507668 IErMin= 2 ErrMin= 1.28D-05 ErrMax= 1.28D-05 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D+00 0.759D+00 Coeff: 0.241D+00 0.759D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=6.47D-05 DE=-8.78D-08 OVMax= 1.58D-04 Cycle 8 Pass 1 IDiag 1: E= -250.263965516764 Delta-E= -0.000000009096 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263965516764 IErMin= 2 ErrMin= 1.28D-05 ErrMax= 1.44D-05 EMaxC= 1.00D-01 BMatC= 3.51D-08 BMatP= 3.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.470D-01 0.504D+00 0.543D+00 Coeff: -0.470D-01 0.504D+00 0.543D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.04D-06 MaxDP=3.51D-05 DE=-9.10D-09 OVMax= 1.06D-04 Cycle 9 Pass 1 IDiag 1: E= -250.263965530982 Delta-E= -0.000000014218 Rises=F Damp=F DIIS: error= 4.90D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263965530982 IErMin= 4 ErrMin= 4.90D-06 ErrMax= 4.90D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 3.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-01 0.201D+00 0.251D+00 0.584D+00 Coeff: -0.356D-01 0.201D+00 0.251D+00 0.584D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.29D-07 MaxDP=1.81D-05 DE=-1.42D-08 OVMax= 5.04D-05 Cycle 10 Pass 1 IDiag 1: E= -250.263965532837 Delta-E= -0.000000001854 Rises=F Damp=F DIIS: error= 3.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263965532837 IErMin= 5 ErrMin= 3.50D-06 ErrMax= 3.50D-06 EMaxC= 1.00D-01 BMatC= 9.52D-10 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-01-0.309D+00-0.302D+00 0.498D+00 0.109D+01 Coeff: 0.186D-01-0.309D+00-0.302D+00 0.498D+00 0.109D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=3.91D-05 DE=-1.85D-09 OVMax= 1.07D-04 Cycle 11 Pass 1 IDiag 1: E= -250.263965534831 Delta-E= -0.000000001995 Rises=F Damp=F DIIS: error= 7.53D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263965534831 IErMin= 6 ErrMin= 7.53D-07 ErrMax= 7.53D-07 EMaxC= 1.00D-01 BMatC= 8.21D-11 BMatP= 9.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-01-0.147D+00-0.153D+00 0.109D+00 0.462D+00 0.719D+00 Coeff: 0.113D-01-0.147D+00-0.153D+00 0.109D+00 0.462D+00 0.719D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.24D-07 MaxDP=7.94D-06 DE=-1.99D-09 OVMax= 1.97D-05 Cycle 12 Pass 1 IDiag 1: E= -250.263965534921 Delta-E= -0.000000000090 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263965534921 IErMin= 7 ErrMin= 2.34D-07 ErrMax= 2.34D-07 EMaxC= 1.00D-01 BMatC= 1.76D-11 BMatP= 8.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.347D-02-0.357D-01-0.404D-01-0.181D-01 0.101D+00 0.378D+00 Coeff-Com: 0.612D+00 Coeff: 0.347D-02-0.357D-01-0.404D-01-0.181D-01 0.101D+00 0.378D+00 Coeff: 0.612D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=7.75D-08 MaxDP=2.01D-06 DE=-8.99D-11 OVMax= 5.11D-06 Cycle 13 Pass 1 IDiag 1: E= -250.263965534929 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.263965534929 IErMin= 8 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 2.96D-12 BMatP= 1.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-03-0.455D-03-0.201D-02-0.242D-01-0.400D-02 0.113D+00 Coeff-Com: 0.340D+00 0.578D+00 Coeff: 0.408D-03-0.455D-03-0.201D-02-0.242D-01-0.400D-02 0.113D+00 Coeff: 0.340D+00 0.578D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.36D-08 MaxDP=5.23D-07 DE=-7.50D-12 OVMax= 1.37D-06 Cycle 14 Pass 1 IDiag 1: E= -250.263965534930 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.78D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.263965534930 IErMin= 9 ErrMin= 6.78D-08 ErrMax= 6.78D-08 EMaxC= 1.00D-01 BMatC= 5.04D-13 BMatP= 2.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-03 0.687D-02 0.723D-02-0.818D-02-0.239D-01-0.152D-01 Coeff-Com: 0.557D-01 0.292D+00 0.686D+00 Coeff: -0.461D-03 0.687D-02 0.723D-02-0.818D-02-0.239D-01-0.152D-01 Coeff: 0.557D-01 0.292D+00 0.686D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=3.58D-07 DE=-7.39D-13 OVMax= 1.11D-06 Cycle 15 Pass 1 IDiag 1: E= -250.263965534931 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.41D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.263965534931 IErMin=10 ErrMin= 4.41D-08 ErrMax= 4.41D-08 EMaxC= 1.00D-01 BMatC= 1.69D-13 BMatP= 5.04D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.410D-03 0.398D-02 0.479D-02 0.404D-02-0.134D-01-0.447D-01 Coeff-Com: -0.813D-01-0.199D-01 0.407D+00 0.740D+00 Coeff: -0.410D-03 0.398D-02 0.479D-02 0.404D-02-0.134D-01-0.447D-01 Coeff: -0.813D-01-0.199D-01 0.407D+00 0.740D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.29D-08 MaxDP=3.21D-07 DE=-1.08D-12 OVMax= 1.00D-06 Cycle 16 Pass 1 IDiag 1: E= -250.263965534931 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.16D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.263965534931 IErMin=11 ErrMin= 2.16D-08 ErrMax= 2.16D-08 EMaxC= 1.00D-01 BMatC= 1.68D-14 BMatP= 1.69D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.806D-04-0.146D-02-0.149D-02 0.345D-02 0.463D-02-0.158D-02 Coeff-Com: -0.307D-01-0.851D-01-0.145D+00 0.857D-01 0.117D+01 Coeff: 0.806D-04-0.146D-02-0.149D-02 0.345D-02 0.463D-02-0.158D-02 Coeff: -0.307D-01-0.851D-01-0.145D+00 0.857D-01 0.117D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=9.86D-09 MaxDP=2.55D-07 DE=-5.68D-14 OVMax= 8.18D-07 SCF Done: E(UB+HF-LYP) = -250.263965535 A.U. after 16 cycles Convg = 0.9863D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487110341836D+02 PE=-1.025288648543D+03 EE= 2.984570612461D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:29:38 2008, MaxMem= 62914560 cpu: 49.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5946. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:29:39 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:29:40 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:29:47 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.45742406D+00 8.88142908D-03 5.23700611D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001086869 0.000030196 -0.000215673 2 6 0.000560907 0.000179495 -0.000270246 3 6 -0.000104759 0.000032332 0.000396990 4 6 -0.000598390 0.000033373 -0.000443801 5 6 0.001654232 -0.000500168 0.000088660 6 7 -0.000313306 0.000111516 0.000134947 7 1 -0.000011835 -0.000023460 -0.000042066 8 1 -0.000143491 -0.000155452 0.000354618 9 1 -0.000073302 -0.000052436 -0.000067858 10 1 0.000077457 0.000001946 -0.000070729 11 1 -0.000138805 0.000324217 -0.000070496 12 1 0.000308578 0.000262757 -0.000175333 13 1 -0.000186681 -0.000151864 0.000339730 14 1 0.000151060 -0.000070968 -0.000138827 15 1 -0.000094796 -0.000021485 0.000180083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001654232 RMS 0.000373603 Leave Link 716 at Thu Jun 5 22:29:48 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000730303 RMS 0.000192139 Search for a local minimum. Step number 15 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 Trust test= 1.41D+00 RLast= 2.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00185 0.00374 0.00727 0.01025 Eigenvalues --- 0.01252 0.01536 0.01633 0.01693 0.01822 Eigenvalues --- 0.01978 0.02046 0.03229 0.05228 0.07644 Eigenvalues --- 0.08060 0.13829 0.14756 0.15349 0.15994 Eigenvalues --- 0.16002 0.16023 0.16420 0.20420 0.21708 Eigenvalues --- 0.25186 0.35252 0.35330 0.35356 0.35394 Eigenvalues --- 0.35518 0.38490 0.38496 0.39695 0.41162 Eigenvalues --- 0.43790 0.45796 0.56594 0.699131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.54329972D-05. Quartic linear search produced a step of 0.78868. Iteration 1 RMS(Cart)= 0.01344601 RMS(Int)= 0.00053591 Iteration 2 RMS(Cart)= 0.00031861 RMS(Int)= 0.00020479 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00020479 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67630 -0.00021 0.00092 -0.00024 0.00069 2.67699 R2 2.51416 0.00066 -0.00208 0.00110 -0.00093 2.51324 R3 2.05220 -0.00010 0.00013 -0.00022 -0.00009 2.05211 R4 6.12446 0.00008 -0.01926 -0.01288 -0.03213 6.09233 R5 2.66637 -0.00004 -0.00039 -0.00009 -0.00050 2.66586 R6 2.05049 0.00003 -0.00001 0.00007 0.00006 2.05054 R7 2.66528 0.00011 -0.00002 0.00022 0.00017 2.66546 R8 2.05311 -0.00004 0.00005 -0.00011 -0.00007 2.05305 R9 2.67817 -0.00029 -0.00022 -0.00034 -0.00056 2.67762 R10 2.05047 0.00003 -0.00007 0.00012 0.00005 2.05053 R11 2.51183 0.00073 -0.00019 0.00104 0.00087 2.51270 R12 2.05386 -0.00009 0.00019 -0.00025 -0.00006 2.05380 R13 6.39392 -0.00029 -0.02272 -0.00257 -0.02540 6.36852 R14 4.95320 -0.00022 -0.01754 -0.03226 -0.04982 4.90338 R15 7.33072 0.00031 -0.02309 0.01721 -0.00579 7.32494 R16 1.41283 -0.00002 0.00003 0.00021 0.00025 1.41307 R17 1.40812 -0.00002 0.00006 -0.00001 0.00005 1.40817 A1 2.00129 -0.00039 0.00038 -0.00067 -0.00024 2.00105 A2 2.18232 0.00003 -0.00151 -0.00026 -0.00179 2.18053 A3 2.09957 0.00037 0.00113 0.00095 0.00203 2.10160 A4 1.20733 0.00042 0.00144 0.00970 0.01116 1.21849 A5 2.07401 0.00030 -0.00023 0.00057 0.00034 2.07435 A6 2.07062 -0.00025 0.00022 -0.00064 -0.00042 2.07020 A7 2.13855 -0.00006 0.00001 0.00008 0.00009 2.13864 A8 2.11436 -0.00007 0.00002 -0.00044 -0.00045 2.11390 A9 2.08440 0.00002 -0.00017 0.00024 0.00008 2.08448 A10 2.08443 0.00004 0.00016 0.00021 0.00037 2.08480 A11 2.07444 0.00034 -0.00055 0.00103 0.00048 2.07491 A12 2.13868 -0.00007 0.00027 -0.00023 0.00002 2.13870 A13 2.07007 -0.00027 0.00031 -0.00079 -0.00050 2.06957 A14 2.00069 -0.00044 0.00081 -0.00115 -0.00031 2.00037 A15 2.18062 0.00036 -0.00018 0.00068 0.00043 2.18105 A16 2.10186 0.00008 -0.00057 0.00049 -0.00011 2.10174 A17 0.32590 -0.00001 0.00028 -0.00832 -0.00792 0.31798 A18 2.30158 0.00025 -0.00034 0.00067 0.00014 2.30172 A19 2.95778 -0.00008 0.00168 0.00695 0.00830 2.96608 A20 2.13839 -0.00018 0.00064 -0.00911 -0.00847 2.12991 A21 1.11845 0.00000 0.00122 -0.00132 0.00001 1.11845 A22 1.86421 -0.00024 -0.00858 -0.00015 -0.00926 1.85495 A23 1.65753 -0.00028 0.01266 -0.00564 0.00750 1.66502 A24 1.61273 -0.00016 -0.00415 -0.00310 -0.00720 1.60553 A25 1.79167 -0.00011 0.00610 -0.00369 0.00224 1.79391 A26 3.08543 -0.00006 -0.00229 -0.00330 -0.00556 3.07988 A27 3.10461 -0.00005 -0.01711 -0.00513 -0.02289 3.08173 D1 0.00190 -0.00004 -0.00018 -0.00151 -0.00180 0.00010 D2 3.13941 0.00001 0.00011 0.00156 0.00151 3.14092 D3 -3.13585 -0.00006 -0.00052 -0.00583 -0.00623 3.14111 D4 0.00166 -0.00001 -0.00023 -0.00275 -0.00292 -0.00126 D5 1.10917 0.00003 0.06742 -0.01387 0.05373 1.16290 D6 -2.07775 0.00002 0.06597 -0.01426 0.05182 -2.02593 D7 -0.00208 0.00007 -0.00965 0.00143 -0.00777 -0.00985 D8 3.06814 0.00002 0.04494 0.00584 0.05109 3.11922 D9 3.13587 0.00009 -0.00933 0.00552 -0.00358 3.13230 D10 -0.07709 0.00004 0.04525 0.00993 0.05528 -0.02181 D11 -2.00542 0.00009 0.06842 -0.00721 0.06104 -1.94438 D12 -0.00055 0.00002 0.00454 0.00044 0.00485 0.00430 D13 3.14082 0.00003 0.00186 0.00069 0.00255 -3.13981 D14 -3.13789 -0.00004 0.00423 -0.00276 0.00141 -3.13648 D15 0.00348 -0.00003 0.00155 -0.00251 -0.00089 0.00259 D16 -0.00098 -0.00001 -0.00086 0.00095 0.00021 -0.00077 D17 -3.13993 -0.00002 -0.00564 -0.00129 -0.00669 3.13656 D18 3.14083 -0.00002 0.00183 0.00070 0.00251 -3.13985 D19 0.00188 -0.00003 -0.00295 -0.00154 -0.00439 -0.00251 D20 0.00103 0.00002 -0.00686 -0.00114 -0.00787 -0.00684 D21 -3.13436 -0.00007 -0.01386 -0.00603 -0.01942 3.12940 D22 3.14008 0.00003 -0.00227 0.00100 -0.00124 3.13884 D23 0.00469 -0.00006 -0.00927 -0.00389 -0.01279 -0.00810 D24 2.15239 -0.00004 0.02230 -0.00387 0.01866 2.17105 D25 -1.00876 -0.00001 0.02934 0.00019 0.02947 -0.97929 D26 0.00058 -0.00006 0.01323 -0.00007 0.01271 0.01329 D27 3.06417 -0.00007 -0.00115 -0.00463 -0.00564 3.05852 D28 3.13628 0.00003 0.01990 0.00458 0.02368 -3.12322 D29 -0.08332 0.00001 0.00551 0.00001 0.00533 -0.07798 D30 -0.97846 0.00011 0.05407 0.00893 0.06321 -0.91526 D31 1.07007 0.00009 0.07301 -0.01097 0.06189 1.13196 D32 0.98153 0.00007 0.07071 -0.01358 0.05699 1.03852 D33 2.15953 0.00005 -0.01467 -0.00257 -0.01748 2.14205 D34 2.00987 -0.00002 0.03054 -0.00247 0.02799 2.03786 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.056002 0.001800 NO RMS Displacement 0.013540 0.001200 NO Predicted change in Energy=-2.546594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:29:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053864 0.091378 -0.311367 2 6 0 0.040078 0.086743 1.105159 3 6 0 1.266001 -0.001600 1.797560 4 6 0 2.491350 -0.079220 1.103296 5 6 0 2.477139 -0.068303 -0.313526 6 7 0 1.264995 0.008826 -0.854605 7 1 0 1.266296 -0.007601 2.883971 8 1 0 -0.828153 0.155028 -0.941636 9 1 0 -0.915145 0.152173 1.615760 10 1 0 3.447506 -0.143270 1.612303 11 1 0 3.360153 -0.112430 -0.945611 12 1 0 0.912565 0.231166 -3.415682 13 1 0 1.198477 -0.438847 -3.584473 14 1 0 4.464045 -0.221469 -3.031276 15 1 0 4.857783 0.370810 -2.808884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416600 0.000000 3 C 2.434234 1.410714 0.000000 4 C 2.823422 2.456885 1.410499 0.000000 5 C 2.428531 2.824176 2.434746 1.416935 0.000000 6 N 1.329948 2.312394 2.652186 2.311942 1.329665 7 H 3.419060 2.162564 1.086427 2.162565 3.419621 8 H 1.085929 2.224377 3.451552 3.905857 3.371847 9 H 2.157891 1.085102 2.194105 3.452589 3.908752 10 H 3.907988 3.452632 2.193935 1.085092 2.157788 11 H 3.372737 3.907458 3.452932 2.225745 1.086827 12 H 3.223923 4.606527 5.230391 4.796880 3.487254 13 H 3.507778 4.859093 5.400188 4.876067 3.531483 14 H 5.190903 6.064369 5.795989 4.583279 3.370077 15 H 5.421560 6.213752 5.853112 4.594310 3.476651 6 7 8 9 10 6 N 0.000000 7 H 3.738612 0.000000 8 H 2.100052 4.364450 0.000000 9 H 3.297918 2.528354 2.558876 0.000000 10 H 3.297290 2.528482 4.989272 4.372645 0.000000 11 H 2.100636 4.365881 4.196839 4.990873 2.559590 12 H 2.594755 6.314092 3.026020 5.353706 5.643293 13 H 2.767131 6.483158 3.382973 5.644389 5.670271 14 H 3.876190 6.727665 5.702254 7.118303 4.754187 15 H 4.105894 6.741704 5.988576 7.276811 4.669053 11 12 13 14 15 11 H 0.000000 12 H 3.494281 0.000000 13 H 3.426804 0.747766 0.000000 14 H 2.362301 3.600786 3.319219 0.000000 15 H 2.438894 3.994052 3.827219 0.745173 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9960341 3.4593042 2.0534513 Leave Link 202 at Thu Jun 5 22:29:51 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9543819524 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:29:53 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5949. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:29:55 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:29:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.312749056345 Leave Link 401 at Thu Jun 5 22:29:58 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.263876524093 DIIS: error= 4.47D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263876524093 IErMin= 1 ErrMin= 4.47D-04 ErrMax= 4.47D-04 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.04D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.47D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.78D-04 MaxDP=1.81D-03 OVMax= 4.88D-03 Cycle 2 Pass 0 IDiag 1: E= -250.263946467424 Delta-E= -0.000069943331 Rises=F Damp=F DIIS: error= 9.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263946467424 IErMin= 2 ErrMin= 9.12D-05 ErrMax= 9.12D-05 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 1.04D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.708D-01 0.107D+01 Coeff: -0.708D-01 0.107D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=7.03D-04 DE=-6.99D-05 OVMax= 2.58D-03 Cycle 3 Pass 0 IDiag 1: E= -250.263948315860 Delta-E= -0.000001848436 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263948315860 IErMin= 3 ErrMin= 6.08D-05 ErrMax= 6.08D-05 EMaxC= 1.00D-01 BMatC= 9.57D-07 BMatP= 1.68D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.395D-01 0.492D+00 0.548D+00 Coeff: -0.395D-01 0.492D+00 0.548D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=2.28D-04 DE=-1.85D-06 OVMax= 7.91D-04 Cycle 4 Pass 0 IDiag 1: E= -250.263948683445 Delta-E= -0.000000367585 Rises=F Damp=F DIIS: error= 4.42D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263948683445 IErMin= 4 ErrMin= 4.42D-05 ErrMax= 4.42D-05 EMaxC= 1.00D-01 BMatC= 4.07D-07 BMatP= 9.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-02 0.318D-01 0.383D+00 0.591D+00 Coeff: -0.579D-02 0.318D-01 0.383D+00 0.591D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=9.94D-06 MaxDP=2.21D-04 DE=-3.68D-07 OVMax= 7.65D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.264000769779 Delta-E= -0.000052086334 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264000769779 IErMin= 1 ErrMin= 2.60D-05 ErrMax= 2.60D-05 EMaxC= 1.00D-01 BMatC= 1.41D-07 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=9.94D-06 MaxDP=2.21D-04 DE=-5.21D-05 OVMax= 6.56D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264000906806 Delta-E= -0.000000137027 Rises=F Damp=F DIIS: error= 1.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264000906806 IErMin= 2 ErrMin= 1.47D-05 ErrMax= 1.47D-05 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 1.41D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D+00 0.829D+00 Coeff: 0.171D+00 0.829D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=8.86D-05 DE=-1.37D-07 OVMax= 3.06D-04 Cycle 7 Pass 1 IDiag 1: E= -250.264000922392 Delta-E= -0.000000015587 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264000922392 IErMin= 2 ErrMin= 1.47D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 5.29D-08 BMatP= 3.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.527D-01 0.599D+00 0.454D+00 Coeff: -0.527D-01 0.599D+00 0.454D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.40D-06 MaxDP=4.58D-05 DE=-1.56D-08 OVMax= 1.61D-04 Cycle 8 Pass 1 IDiag 1: E= -250.264000943460 Delta-E= -0.000000021068 Rises=F Damp=F DIIS: error= 6.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264000943460 IErMin= 4 ErrMin= 6.34D-06 ErrMax= 6.34D-06 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 3.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.424D-01 0.142D+00 0.169D+00 0.732D+00 Coeff: -0.424D-01 0.142D+00 0.169D+00 0.732D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.60D-06 MaxDP=4.01D-05 DE=-2.11D-08 OVMax= 1.35D-04 Cycle 9 Pass 1 IDiag 1: E= -250.264000948110 Delta-E= -0.000000004650 Rises=F Damp=F DIIS: error= 4.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264000948110 IErMin= 5 ErrMin= 4.02D-06 ErrMax= 4.02D-06 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.739D-02-0.247D+00-0.163D+00 0.421D+00 0.982D+00 Coeff: 0.739D-02-0.247D+00-0.163D+00 0.421D+00 0.982D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=5.10D-05 DE=-4.65D-09 OVMax= 1.70D-04 Cycle 10 Pass 1 IDiag 1: E= -250.264000950983 Delta-E= -0.000000002873 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264000950983 IErMin= 6 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-01-0.173D+00-0.126D+00 0.932D-01 0.572D+00 0.621D+00 Coeff: 0.120D-01-0.173D+00-0.126D+00 0.932D-01 0.572D+00 0.621D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=5.92D-07 MaxDP=1.52D-05 DE=-2.87D-09 OVMax= 5.01D-05 Cycle 11 Pass 1 IDiag 1: E= -250.264000951243 Delta-E= -0.000000000260 Rises=F Damp=F DIIS: error= 3.74D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264000951243 IErMin= 7 ErrMin= 3.74D-07 ErrMax= 3.74D-07 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 2.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-02-0.649D-01-0.471D-01 0.898D-02 0.201D+00 0.303D+00 Coeff-Com: 0.593D+00 Coeff: 0.537D-02-0.649D-01-0.471D-01 0.898D-02 0.201D+00 0.303D+00 Coeff: 0.593D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.90D-08 MaxDP=1.81D-06 DE=-2.60D-10 OVMax= 5.63D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264000951254 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264000951254 IErMin= 8 ErrMin= 1.97D-07 ErrMax= 1.97D-07 EMaxC= 1.00D-01 BMatC= 8.06D-12 BMatP= 2.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.644D-03-0.216D-02-0.900D-03-0.163D-01-0.976D-03 0.537D-01 Coeff-Com: 0.393D+00 0.573D+00 Coeff: 0.644D-03-0.216D-02-0.900D-03-0.163D-01-0.976D-03 0.537D-01 Coeff: 0.393D+00 0.573D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.38D-08 MaxDP=7.44D-07 DE=-1.10D-11 OVMax= 1.95D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264000951257 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264000951257 IErMin= 9 ErrMin= 7.04D-08 ErrMax= 7.04D-08 EMaxC= 1.00D-01 BMatC= 3.93D-13 BMatP= 8.06D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.682D-03 0.927D-02 0.670D-02-0.414D-02-0.298D-01-0.359D-01 Coeff-Com: -0.176D-01 0.117D+00 0.956D+00 Coeff: -0.682D-03 0.927D-02 0.670D-02-0.414D-02-0.298D-01-0.359D-01 Coeff: -0.176D-01 0.117D+00 0.956D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=5.65D-07 DE=-2.79D-12 OVMax= 1.37D-06 Cycle 14 Pass 1 IDiag 1: E= -250.264000951259 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.39D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264000951259 IErMin=10 ErrMin= 3.39D-08 ErrMax= 3.39D-08 EMaxC= 1.00D-01 BMatC= 1.93D-13 BMatP= 3.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-03 0.589D-02 0.394D-02 0.753D-03-0.176D-01-0.300D-01 Coeff-Com: -0.830D-01-0.381D-01 0.501D+00 0.658D+00 Coeff: -0.515D-03 0.589D-02 0.394D-02 0.753D-03-0.176D-01-0.300D-01 Coeff: -0.830D-01-0.381D-01 0.501D+00 0.658D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=2.68D-07 DE=-2.22D-12 OVMax= 6.54D-07 Cycle 15 Pass 1 IDiag 1: E= -250.264000951260 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.264000951260 IErMin=11 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 1.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.922D-04-0.175D-02-0.149D-02 0.244D-02 0.608D-02 0.336D-02 Coeff-Com: -0.291D-01-0.647D-01-0.186D+00 0.273D+00 0.998D+00 Coeff: 0.922D-04-0.175D-02-0.149D-02 0.244D-02 0.608D-02 0.336D-02 Coeff: -0.291D-01-0.647D-01-0.186D+00 0.273D+00 0.998D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=9.02D-09 MaxDP=2.45D-07 DE=-8.53D-13 OVMax= 6.06D-07 SCF Done: E(UB+HF-LYP) = -250.264000951 A.U. after 15 cycles Convg = 0.9016D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487119699022D+02 PE=-1.025490645312D+03 EE= 2.985602925065D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:30:25 2008, MaxMem= 62914560 cpu: 50.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5949. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:30:27 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:30:28 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:30:35 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.45562143D+00 1.18595686D-02 5.01076950D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001391788 -0.000196336 0.000430385 2 6 0.000340511 0.000072868 -0.000430514 3 6 -0.000026873 0.000009681 0.000338656 4 6 -0.000409297 0.000138410 -0.000320284 5 6 0.001262416 -0.000291731 0.000032011 6 7 0.000207866 0.000707648 -0.000134812 7 1 0.000015341 0.000015879 -0.000028147 8 1 -0.000038080 -0.000209152 0.000189924 9 1 -0.000050450 -0.000103913 -0.000057206 10 1 0.000042215 0.000011832 -0.000029919 11 1 -0.000172759 -0.000186521 -0.000077487 12 1 0.000303387 0.000292986 -0.000210939 13 1 -0.000172545 -0.000181284 0.000301651 14 1 0.000172223 -0.000053217 -0.000148149 15 1 -0.000082168 -0.000027151 0.000144830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391788 RMS 0.000357327 Leave Link 716 at Thu Jun 5 22:30:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000935687 RMS 0.000181455 Search for a local minimum. Step number 16 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 15 16 Trust test= 1.39D+00 RLast= 1.88D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00011 0.00151 0.00367 0.00731 0.01029 Eigenvalues --- 0.01231 0.01533 0.01629 0.01711 0.01870 Eigenvalues --- 0.01976 0.02022 0.02914 0.05331 0.07677 Eigenvalues --- 0.08169 0.13465 0.14631 0.15351 0.15992 Eigenvalues --- 0.16000 0.16035 0.16511 0.20375 0.21688 Eigenvalues --- 0.24834 0.35252 0.35330 0.35356 0.35392 Eigenvalues --- 0.35507 0.38490 0.38507 0.39727 0.41117 Eigenvalues --- 0.43824 0.45775 0.57221 0.681511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.97925072D-05. Quartic linear search produced a step of 0.71720. Iteration 1 RMS(Cart)= 0.01453508 RMS(Int)= 0.00064687 Iteration 2 RMS(Cart)= 0.00050928 RMS(Int)= 0.00021000 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00021000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67699 -0.00035 0.00049 -0.00037 0.00012 2.67711 R2 2.51324 0.00094 -0.00066 0.00097 0.00036 2.51360 R3 2.05211 -0.00009 -0.00006 -0.00016 -0.00022 2.05189 R4 6.09233 0.00020 -0.02305 -0.00124 -0.02432 6.06801 R5 2.66586 0.00010 -0.00036 0.00013 -0.00025 2.66561 R6 2.05054 0.00001 0.00004 0.00002 0.00006 2.05060 R7 2.66546 0.00013 0.00012 0.00009 0.00020 2.66565 R8 2.05305 -0.00003 -0.00005 -0.00004 -0.00009 2.05296 R9 2.67762 -0.00019 -0.00040 -0.00010 -0.00049 2.67713 R10 2.05053 0.00002 0.00004 0.00005 0.00009 2.05062 R11 2.51270 0.00049 0.00062 0.00049 0.00114 2.51384 R12 2.05380 -0.00009 -0.00004 -0.00016 -0.00020 2.05361 R13 6.36852 -0.00020 -0.01822 0.00025 -0.01799 6.35053 R14 4.90338 -0.00026 -0.03573 -0.00088 -0.03659 4.86679 R15 7.32494 0.00027 -0.00415 0.00163 -0.00250 7.32244 R16 1.41307 0.00003 0.00018 0.00009 0.00027 1.41334 R17 1.40817 -0.00002 0.00004 -0.00002 0.00002 1.40819 A1 2.00105 -0.00033 -0.00017 -0.00046 -0.00061 2.00045 A2 2.18053 0.00013 -0.00128 0.00051 -0.00077 2.17976 A3 2.10160 0.00020 0.00146 -0.00005 0.00135 2.10295 A4 1.21849 0.00029 0.00800 -0.00002 0.00801 1.22650 A5 2.07435 0.00023 0.00024 0.00035 0.00059 2.07493 A6 2.07020 -0.00018 -0.00030 -0.00036 -0.00065 2.06954 A7 2.13864 -0.00004 0.00007 0.00001 0.00007 2.13871 A8 2.11390 0.00000 -0.00033 -0.00016 -0.00049 2.11342 A9 2.08448 0.00001 0.00006 0.00022 0.00028 2.08476 A10 2.08480 -0.00002 0.00027 -0.00006 0.00020 2.08500 A11 2.07491 0.00026 0.00034 0.00047 0.00082 2.07574 A12 2.13870 -0.00008 0.00001 -0.00027 -0.00027 2.13843 A13 2.06957 -0.00018 -0.00036 -0.00020 -0.00058 2.06898 A14 2.00037 -0.00037 -0.00023 -0.00060 -0.00084 1.99954 A15 2.18105 0.00033 0.00031 0.00067 0.00091 2.18197 A16 2.10174 0.00004 -0.00008 -0.00008 -0.00016 2.10159 A17 0.31798 -0.00006 -0.00568 -0.00058 -0.00608 0.31191 A18 2.30172 0.00021 0.00010 0.00041 0.00043 2.30215 A19 2.96608 -0.00006 0.00595 0.00007 0.00579 2.97187 A20 2.12991 -0.00013 -0.00608 0.00007 -0.00603 2.12388 A21 1.11845 0.00002 0.00001 0.00067 0.00070 1.11915 A22 1.85495 -0.00022 -0.00664 -0.00966 -0.01678 1.83817 A23 1.66502 -0.00028 0.00538 0.00531 0.01113 1.67615 A24 1.60553 -0.00011 -0.00516 -0.00161 -0.00671 1.59881 A25 1.79391 -0.00009 0.00161 0.00161 0.00303 1.79694 A26 3.07988 -0.00002 -0.00398 -0.00017 -0.00410 3.07577 A27 3.08173 0.00010 -0.01642 -0.00039 -0.01749 3.06423 D1 0.00010 0.00001 -0.00129 0.00078 -0.00063 -0.00052 D2 3.14092 0.00004 0.00108 0.00188 0.00279 -3.13948 D3 3.14111 -0.00007 -0.00447 -0.00273 -0.00707 3.13404 D4 -0.00126 -0.00003 -0.00209 -0.00163 -0.00366 -0.00492 D5 1.16290 0.00004 0.03853 0.04407 0.08278 1.24568 D6 -2.02593 0.00005 0.03717 0.04463 0.08189 -1.94403 D7 -0.00985 0.00007 -0.00558 0.00033 -0.00477 -0.01462 D8 3.11922 -0.00006 0.03664 -0.00163 0.03533 -3.12863 D9 3.13230 0.00014 -0.00257 0.00367 0.00137 3.13367 D10 -0.02181 0.00001 0.03965 0.00171 0.04147 0.01966 D11 -1.94438 0.00011 0.04378 0.04621 0.08977 -1.85461 D12 0.00430 -0.00004 0.00348 -0.00097 0.00237 0.00667 D13 -3.13981 -0.00001 0.00183 -0.00059 0.00125 -3.13857 D14 -3.13648 -0.00008 0.00101 -0.00211 -0.00118 -3.13766 D15 0.00259 -0.00005 -0.00064 -0.00174 -0.00231 0.00028 D16 -0.00077 0.00000 0.00015 0.00010 0.00037 -0.00041 D17 3.13656 0.00002 -0.00480 0.00013 -0.00441 3.13215 D18 -3.13985 -0.00002 0.00180 -0.00028 0.00150 -3.13835 D19 -0.00251 -0.00001 -0.00315 -0.00024 -0.00328 -0.00579 D20 -0.00684 0.00006 -0.00564 0.00089 -0.00460 -0.01144 D21 3.12940 -0.00001 -0.01393 -0.00054 -0.01394 3.11546 D22 3.13884 0.00005 -0.00089 0.00085 -0.00002 3.13883 D23 -0.00810 -0.00002 -0.00917 -0.00058 -0.00935 -0.01745 D24 2.17105 -0.00001 0.01339 0.01138 0.02496 2.19601 D25 -0.97929 0.00002 0.02114 0.01160 0.03269 -0.94660 D26 0.01329 -0.00011 0.00911 -0.00118 0.00743 0.02071 D27 3.05852 -0.00009 -0.00405 -0.00236 -0.00627 3.05225 D28 -3.12322 -0.00004 0.01699 0.00017 0.01629 -3.10693 D29 -0.07798 -0.00002 0.00383 -0.00101 0.00259 -0.07540 D30 -0.91526 -0.00004 0.04533 0.01286 0.05842 -0.85683 D31 1.13196 0.00004 0.04439 0.04203 0.08627 1.21823 D32 1.03852 0.00004 0.04087 0.04059 0.08137 1.11989 D33 2.14205 0.00012 -0.01254 0.01317 0.00040 2.14245 D34 2.03786 -0.00001 0.02007 0.01000 0.02998 2.06784 Item Value Threshold Converged? Maximum Force 0.000936 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.085391 0.001800 NO RMS Displacement 0.014544 0.001200 NO Predicted change in Energy=-1.603181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:30:41 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052871 0.090696 -0.315011 2 6 0 0.042050 0.088529 1.101611 3 6 0 1.268667 -0.001880 1.792246 4 6 0 2.492699 -0.081127 1.095635 5 6 0 2.477081 -0.069338 -0.320906 6 7 0 1.263192 0.004678 -0.859988 7 1 0 1.270815 -0.007168 2.878609 8 1 0 -0.831112 0.149373 -0.942801 9 1 0 -0.912512 0.154183 1.613483 10 1 0 3.449868 -0.142764 1.603135 11 1 0 3.359337 -0.102156 -0.954556 12 1 0 0.923849 0.239615 -3.402093 13 1 0 1.153290 -0.450612 -3.576188 14 1 0 4.471602 -0.213346 -3.021739 15 1 0 4.875255 0.364700 -2.780445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416665 0.000000 3 C 2.434597 1.410581 0.000000 4 C 2.823509 2.456522 1.410604 0.000000 5 C 2.429493 2.824509 2.435206 1.416676 0.000000 6 N 1.330141 2.312161 2.652248 2.311604 1.330269 7 H 3.419382 2.162578 1.086378 2.162745 3.419918 8 H 1.085813 2.223900 3.451439 3.905902 3.373237 9 H 2.157565 1.085133 2.194050 3.452391 3.909113 10 H 3.908117 3.452281 2.193912 1.085139 2.157230 11 H 3.373266 3.907502 3.453386 2.225935 1.086722 12 H 3.211052 4.591704 5.211370 4.774278 3.464346 13 H 3.484137 4.838112 5.388391 4.874061 3.534778 14 H 5.190761 6.059214 5.786015 4.570154 3.360558 15 H 5.422990 6.205360 5.835354 4.571578 3.462507 6 7 8 9 10 6 N 0.000000 7 H 3.738624 0.000000 8 H 2.100929 4.364147 0.000000 9 H 3.297590 2.528537 2.557584 0.000000 10 H 3.297009 2.528535 4.989381 4.372488 0.000000 11 H 2.100995 4.366245 4.198008 4.990915 2.559615 12 H 2.575392 6.295118 3.022607 5.341866 5.619546 13 H 2.756285 6.471079 3.351502 5.618363 5.674014 14 H 3.874868 6.715777 5.707217 7.114004 4.736917 15 H 4.106674 6.719759 5.998827 7.269743 4.637351 11 12 13 14 15 11 H 0.000000 12 H 3.469704 0.000000 13 H 3.443983 0.747907 0.000000 14 H 2.350052 3.596720 3.372670 0.000000 15 H 2.418643 4.001962 3.892424 0.745182 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9874016 3.4716386 2.0565402 Leave Link 202 at Thu Jun 5 22:30:43 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 228.0042665951 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:30:52 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5954. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:30:54 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:30:55 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.312733780998 Leave Link 401 at Thu Jun 5 22:30:57 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.263942624653 DIIS: error= 2.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263942624653 IErMin= 1 ErrMin= 2.91D-04 ErrMax= 2.91D-04 EMaxC= 1.00D-01 BMatC= 4.09D-05 BMatP= 4.09D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.27D-04 MaxDP=1.37D-03 OVMax= 3.88D-03 Cycle 2 Pass 0 IDiag 1: E= -250.263971052072 Delta-E= -0.000028427419 Rises=F Damp=F DIIS: error= 7.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263971052072 IErMin= 2 ErrMin= 7.52D-05 ErrMax= 7.52D-05 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 4.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-01 0.104D+01 Coeff: -0.435D-01 0.104D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=5.67D-04 DE=-2.84D-05 OVMax= 2.16D-03 Cycle 3 Pass 0 IDiag 1: E= -250.263971622676 Delta-E= -0.000000570604 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263971622676 IErMin= 2 ErrMin= 7.52D-05 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 2.43D-06 BMatP= 1.11D-06 IDIUse=3 WtCom= 4.59D-01 WtEn= 5.41D-01 Coeff-Com: -0.489D-01 0.664D+00 0.385D+00 Coeff-En: 0.000D+00 0.453D-01 0.955D+00 Coeff: -0.225D-01 0.329D+00 0.693D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=5.66D-04 DE=-5.71D-07 OVMax= 8.98D-04 Cycle 4 Pass 0 IDiag 1: E= -250.263971541647 Delta-E= 0.000000081029 Rises=F Damp=F DIIS: error= 1.62D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -250.263971622676 IErMin= 2 ErrMin= 7.52D-05 ErrMax= 1.62D-04 EMaxC= 1.00D-01 BMatC= 3.23D-06 BMatP= 1.11D-06 IDIUse=3 WtCom= 4.40D-01 WtEn= 5.60D-01 Coeff-Com: -0.716D-02 0.187D-01 0.535D+00 0.454D+00 Coeff-En: 0.000D+00 0.000D+00 0.520D+00 0.480D+00 Coeff: -0.315D-02 0.823D-02 0.526D+00 0.469D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=3.12D-04 DE= 8.10D-08 OVMax= 6.15D-04 Cycle 5 Pass 0 IDiag 1: E= -250.263972509610 Delta-E= -0.000000967963 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263972509610 IErMin= 5 ErrMin= 1.76D-05 ErrMax= 1.76D-05 EMaxC= 1.00D-01 BMatC= 2.30D-08 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.651D-02-0.997D-01-0.106D-01 0.864D-01 0.102D+01 Coeff: 0.651D-02-0.997D-01-0.106D-01 0.864D-01 0.102D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=7.20D-06 MaxDP=1.83D-04 DE=-9.68D-07 OVMax= 6.43D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.264025654449 Delta-E= -0.000053144839 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264025654449 IErMin= 1 ErrMin= 2.36D-05 ErrMax= 2.36D-05 EMaxC= 1.00D-01 BMatC= 1.28D-07 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=7.20D-06 MaxDP=1.83D-04 DE=-5.31D-05 OVMax= 2.80D-04 Cycle 7 Pass 1 IDiag 1: E= -250.264025721035 Delta-E= -0.000000066586 Rises=F Damp=F DIIS: error= 1.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264025721035 IErMin= 2 ErrMin= 1.26D-05 ErrMax= 1.26D-05 EMaxC= 1.00D-01 BMatC= 3.00D-08 BMatP= 1.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D+00 0.778D+00 Coeff: 0.222D+00 0.778D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=4.97D-05 DE=-6.66D-08 OVMax= 1.43D-04 Cycle 8 Pass 1 IDiag 1: E= -250.264025720037 Delta-E= 0.000000000998 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264025721035 IErMin= 2 ErrMin= 1.26D-05 ErrMax= 1.60D-05 EMaxC= 1.00D-01 BMatC= 4.31D-08 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-01 0.559D+00 0.480D+00 Coeff: -0.390D-01 0.559D+00 0.480D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.85D-06 MaxDP=2.99D-05 DE= 9.98D-10 OVMax= 8.74D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264025734557 Delta-E= -0.000000014520 Rises=F Damp=F DIIS: error= 2.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264025734557 IErMin= 4 ErrMin= 2.38D-06 ErrMax= 2.38D-06 EMaxC= 1.00D-01 BMatC= 1.47D-09 BMatP= 3.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-01 0.310D+00 0.285D+00 0.433D+00 Coeff: -0.279D-01 0.310D+00 0.285D+00 0.433D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=4.22D-07 MaxDP=8.29D-06 DE=-1.45D-08 OVMax= 2.98D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264025735297 Delta-E= -0.000000000740 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264025735297 IErMin= 5 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 1.47D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.792D-02-0.160D+00-0.127D+00 0.943D-01 0.118D+01 Coeff: 0.792D-02-0.160D+00-0.127D+00 0.943D-01 0.118D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.15D-07 MaxDP=2.10D-05 DE=-7.40D-10 OVMax= 7.36D-05 Cycle 11 Pass 1 IDiag 1: E= -250.264025735909 Delta-E= -0.000000000612 Rises=F Damp=F DIIS: error= 6.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264025735909 IErMin= 6 ErrMin= 6.52D-07 ErrMax= 6.52D-07 EMaxC= 1.00D-01 BMatC= 4.72D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.943D-02-0.138D+00-0.117D+00-0.286D-01 0.546D+00 0.729D+00 Coeff: 0.943D-02-0.138D+00-0.117D+00-0.286D-01 0.546D+00 0.729D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=8.15D-06 DE=-6.12D-10 OVMax= 2.83D-05 Cycle 12 Pass 1 IDiag 1: E= -250.264025736000 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264025736000 IErMin= 7 ErrMin= 4.27D-07 ErrMax= 4.27D-07 EMaxC= 1.00D-01 BMatC= 2.26D-11 BMatP= 4.72D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D-02-0.421D-01-0.379D-01-0.358D-01 0.643D-02 0.496D+00 Coeff-Com: 0.610D+00 Coeff: 0.338D-02-0.421D-01-0.379D-01-0.358D-01 0.643D-02 0.496D+00 Coeff: 0.610D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=3.28D-06 DE=-9.07D-11 OVMax= 1.13D-05 Cycle 13 Pass 1 IDiag 1: E= -250.264025736016 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264025736016 IErMin= 8 ErrMin= 1.13D-07 ErrMax= 1.13D-07 EMaxC= 1.00D-01 BMatC= 2.45D-12 BMatP= 2.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.411D-03-0.570D-03-0.197D-02-0.156D-01-0.851D-01 0.154D+00 Coeff-Com: 0.332D+00 0.617D+00 Coeff: 0.411D-03-0.570D-03-0.197D-02-0.156D-01-0.851D-01 0.154D+00 Coeff: 0.332D+00 0.617D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=3.39D-08 MaxDP=8.12D-07 DE=-1.60D-11 OVMax= 2.68D-06 Cycle 14 Pass 1 IDiag 1: E= -250.264025736017 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264025736017 IErMin= 9 ErrMin= 3.93D-08 ErrMax= 3.93D-08 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 2.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-03 0.441D-02 0.327D-02-0.422D-02-0.335D-01 0.896D-02 Coeff-Com: 0.713D-01 0.247D+00 0.703D+00 Coeff: -0.226D-03 0.441D-02 0.327D-02-0.422D-02-0.335D-01 0.896D-02 Coeff: 0.713D-01 0.247D+00 0.703D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.102 Goal= None Shift= 0.000 RMSDP=8.25D-09 MaxDP=1.60D-07 DE=-5.12D-13 OVMax= 4.43D-07 SCF Done: E(UB+HF-LYP) = -250.264025736 A.U. after 14 cycles Convg = 0.8248D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487112000657D+02 PE=-1.025594615520D+03 EE= 2.986151231236D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:31:21 2008, MaxMem= 62914560 cpu: 42.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5954. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:31:22 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:31:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:31:30 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.45555859D+00 1.21866574D-02 4.84190022D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001024587 -0.000592779 0.000691018 2 6 0.000103405 0.000030478 -0.000407142 3 6 0.000054831 -0.000017180 0.000171632 4 6 -0.000159906 0.000177199 -0.000096036 5 6 0.000500593 0.000000497 -0.000045412 6 7 0.000369029 0.001095706 -0.000231150 7 1 0.000021099 0.000031679 -0.000010072 8 1 0.000017298 -0.000144833 0.000044357 9 1 -0.000016440 -0.000089425 -0.000019230 10 1 0.000006838 0.000018687 0.000001509 11 1 -0.000133698 -0.000553941 -0.000101087 12 1 0.000306477 0.000285476 -0.000243968 13 1 -0.000162316 -0.000173215 0.000283897 14 1 0.000184450 -0.000044328 -0.000154511 15 1 -0.000067071 -0.000024021 0.000116192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001095706 RMS 0.000320311 Leave Link 716 at Thu Jun 5 22:31:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000688832 RMS 0.000132269 Search for a local minimum. Step number 17 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 Trust test= 1.55D+00 RLast= 2.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00013 0.00103 0.00359 0.00742 0.01076 Eigenvalues --- 0.01197 0.01532 0.01622 0.01712 0.01856 Eigenvalues --- 0.01976 0.02033 0.02474 0.05351 0.07671 Eigenvalues --- 0.08415 0.13201 0.14524 0.15363 0.15992 Eigenvalues --- 0.15998 0.16023 0.16571 0.20309 0.21689 Eigenvalues --- 0.24953 0.35252 0.35331 0.35356 0.35393 Eigenvalues --- 0.35507 0.38490 0.38511 0.39755 0.41145 Eigenvalues --- 0.43955 0.45759 0.57647 0.648401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.73293642D-05. Quartic linear search produced a step of 0.90090. Iteration 1 RMS(Cart)= 0.02229721 RMS(Int)= 0.00085381 Iteration 2 RMS(Cart)= 0.00038040 RMS(Int)= 0.00036588 Iteration 3 RMS(Cart)= 0.00000514 RMS(Int)= 0.00036587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67711 -0.00032 0.00011 -0.00041 -0.00031 2.67680 R2 2.51360 0.00069 0.00033 0.00061 0.00106 2.51466 R3 2.05189 -0.00005 -0.00020 -0.00013 -0.00033 2.05156 R4 6.06801 0.00026 -0.02191 -0.01229 -0.03436 6.03365 R5 2.66561 0.00014 -0.00023 -0.00007 -0.00032 2.66529 R6 2.05060 0.00000 0.00005 0.00004 0.00009 2.05069 R7 2.66565 0.00005 0.00018 -0.00029 -0.00012 2.66554 R8 2.05296 -0.00001 -0.00008 -0.00006 -0.00015 2.05281 R9 2.67713 -0.00005 -0.00044 -0.00028 -0.00071 2.67642 R10 2.05062 0.00001 0.00008 0.00004 0.00012 2.05073 R11 2.51384 0.00010 0.00103 0.00066 0.00179 2.51564 R12 2.05361 -0.00003 -0.00018 -0.00005 -0.00023 2.05337 R13 6.35053 -0.00012 -0.01621 0.00451 -0.01155 6.33898 R14 4.86679 -0.00028 -0.03296 -0.05439 -0.08721 4.77958 R15 7.32244 0.00023 -0.00225 0.04419 0.04179 7.36423 R16 1.41334 0.00005 0.00024 0.00036 0.00060 1.41394 R17 1.40819 -0.00002 0.00002 0.00001 0.00003 1.40822 A1 2.00045 -0.00017 -0.00055 -0.00021 -0.00074 1.99970 A2 2.17976 0.00015 -0.00069 0.00007 -0.00060 2.17916 A3 2.10295 0.00003 0.00122 0.00014 0.00131 2.10426 A4 1.22650 0.00017 0.00722 0.01837 0.02563 1.25213 A5 2.07493 0.00011 0.00053 0.00067 0.00119 2.07612 A6 2.06954 -0.00007 -0.00059 -0.00028 -0.00086 2.06868 A7 2.13871 -0.00003 0.00006 -0.00039 -0.00034 2.13837 A8 2.11342 0.00002 -0.00044 -0.00052 -0.00094 2.11247 A9 2.08476 0.00001 0.00025 0.00031 0.00056 2.08532 A10 2.08500 -0.00003 0.00018 0.00021 0.00038 2.08538 A11 2.07574 0.00010 0.00074 0.00050 0.00130 2.07704 A12 2.13843 -0.00005 -0.00024 -0.00030 -0.00057 2.13785 A13 2.06898 -0.00005 -0.00052 -0.00020 -0.00077 2.06822 A14 1.99954 -0.00016 -0.00075 -0.00005 -0.00088 1.99866 A15 2.18197 0.00018 0.00082 0.00000 0.00070 2.18266 A16 2.10159 -0.00002 -0.00014 0.00005 0.00007 2.10166 A17 0.31191 -0.00017 -0.00547 -0.01855 -0.02373 0.28818 A18 2.30215 0.00010 0.00039 -0.00039 -0.00001 2.30214 A19 2.97187 0.00003 0.00522 0.01547 0.02047 2.99234 A20 2.12388 -0.00014 -0.00543 -0.01933 -0.02489 2.09900 A21 1.11915 -0.00001 0.00063 -0.00369 -0.00320 1.11595 A22 1.83817 -0.00022 -0.01512 0.00169 -0.01386 1.82431 A23 1.67615 -0.00025 0.01002 -0.01125 -0.00089 1.67526 A24 1.59881 -0.00007 -0.00605 -0.00525 -0.01121 1.58760 A25 1.79694 -0.00007 0.00273 -0.00840 -0.00593 1.79101 A26 3.07577 -0.00002 -0.00370 -0.00533 -0.00884 3.06693 A27 3.06423 0.00019 -0.01576 -0.00318 -0.02011 3.04412 D1 -0.00052 0.00001 -0.00056 -0.00111 -0.00192 -0.00244 D2 -3.13948 0.00003 0.00251 -0.00113 0.00104 -3.13844 D3 3.13404 -0.00004 -0.00637 -0.00075 -0.00688 3.12715 D4 -0.00492 -0.00002 -0.00330 -0.00076 -0.00392 -0.00884 D5 1.24568 0.00005 0.07458 -0.03338 0.04156 1.28725 D6 -1.94403 0.00003 0.07378 -0.03830 0.03567 -1.90836 D7 -0.01462 0.00008 -0.00429 0.00142 -0.00199 -0.01661 D8 -3.12863 -0.00008 0.03183 0.00000 0.03240 -3.09623 D9 3.13367 0.00013 0.00123 0.00107 0.00275 3.13642 D10 0.01966 -0.00003 0.03736 -0.00035 0.03714 0.05679 D11 -1.85461 0.00009 0.08088 -0.03053 0.05008 -1.80453 D12 0.00667 -0.00005 0.00214 0.00055 0.00247 0.00914 D13 -3.13857 -0.00002 0.00112 0.00014 0.00130 -3.13727 D14 -3.13766 -0.00007 -0.00106 0.00057 -0.00062 -3.13828 D15 0.00028 -0.00004 -0.00208 0.00015 -0.00179 -0.00151 D16 -0.00041 0.00001 0.00033 -0.00003 0.00050 0.00010 D17 3.13215 0.00003 -0.00398 -0.00001 -0.00351 3.12864 D18 -3.13835 -0.00002 0.00135 0.00038 0.00168 -3.13668 D19 -0.00579 0.00001 -0.00296 0.00040 -0.00234 -0.00814 D20 -0.01144 0.00007 -0.00415 0.00012 -0.00374 -0.01518 D21 3.11546 0.00004 -0.01256 0.00072 -0.01080 3.10467 D22 3.13883 0.00004 -0.00001 0.00011 0.00011 3.13894 D23 -0.01745 0.00001 -0.00842 0.00071 -0.00694 -0.02440 D24 2.19601 0.00000 0.02249 -0.00617 0.01656 2.21257 D25 -0.94660 0.00003 0.02945 -0.00601 0.02336 -0.92324 D26 0.02071 -0.00012 0.00669 -0.00092 0.00486 0.02558 D27 3.05225 -0.00009 -0.00565 -0.00676 -0.01216 3.04009 D28 -3.10693 -0.00010 0.01468 -0.00149 0.01156 -3.09537 D29 -0.07540 -0.00006 0.00233 -0.00733 -0.00546 -0.08086 D30 -0.85683 -0.00014 0.05263 -0.00236 0.05071 -0.80612 D31 1.21823 0.00004 0.07772 -0.02899 0.04835 1.26658 D32 1.11989 0.00005 0.07331 -0.03441 0.03882 1.15872 D33 2.14245 0.00016 0.00036 -0.00170 -0.00170 2.14074 D34 2.06784 0.00001 0.02701 -0.01029 0.01656 2.08440 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.065159 0.001800 NO RMS Displacement 0.022525 0.001200 NO Predicted change in Energy=-2.085809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:31:33 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037295 0.086134 -0.313994 2 6 0 0.041196 0.089379 1.102497 3 6 0 1.273840 -0.000158 1.782083 4 6 0 2.490779 -0.080913 1.073448 5 6 0 2.462908 -0.071011 -0.342546 6 7 0 1.242847 -0.001516 -0.870526 7 1 0 1.286497 -0.002485 2.868308 8 1 0 -0.853696 0.137639 -0.932132 9 1 0 -0.908586 0.155624 1.623211 10 1 0 3.452927 -0.138736 1.572035 11 1 0 3.339446 -0.095521 -0.984245 12 1 0 0.947961 0.251013 -3.369795 13 1 0 1.150376 -0.448112 -3.543275 14 1 0 4.494368 -0.213158 -3.008116 15 1 0 4.898794 0.355204 -2.745964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416500 0.000000 3 C 2.435165 1.410413 0.000000 4 C 2.823558 2.455667 1.410542 0.000000 5 C 2.430865 2.824635 2.435766 1.416303 0.000000 6 N 1.330701 2.311936 2.652791 2.311422 1.331218 7 H 3.419854 2.162707 1.086300 2.162861 3.420266 8 H 1.085639 2.223258 3.451428 3.905845 3.375056 9 H 2.156915 1.085181 2.193738 3.451647 3.909288 10 H 3.908224 3.451436 2.193570 1.085201 2.156466 11 H 3.374380 3.907318 3.453751 2.225881 1.086599 12 H 3.192870 4.566152 5.168282 4.715174 3.400441 13 H 3.457257 4.806493 5.345591 4.821374 3.479886 14 H 5.216644 6.067900 5.776087 4.548738 3.354445 15 H 5.442523 6.203029 5.811178 4.536148 3.448423 6 7 8 9 10 6 N 0.000000 7 H 3.739089 0.000000 8 H 2.102058 4.363874 0.000000 9 H 3.297284 2.528568 2.555995 0.000000 10 H 3.296875 2.528301 4.989412 4.371734 0.000000 11 H 2.101784 4.366396 4.199942 4.990759 2.559162 12 H 2.529244 6.252423 3.033319 5.327849 5.554137 13 H 2.711381 6.428491 3.343273 5.594318 5.618171 14 H 3.896982 6.698296 5.747569 7.125805 4.697650 15 H 4.124375 6.685557 6.035599 7.270157 4.580352 11 12 13 14 15 11 H 0.000000 12 H 3.395606 0.000000 13 H 3.385998 0.748226 0.000000 14 H 2.333182 3.594895 3.394684 0.000000 15 H 2.395490 4.001138 3.915566 0.745197 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9965368 3.4830457 2.0620097 Leave Link 202 at Thu Jun 5 22:31:35 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 228.1284145870 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:31:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:31:43 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:31:44 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.312635224211 Leave Link 401 at Thu Jun 5 22:31:46 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.263788153501 DIIS: error= 1.32D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263788153501 IErMin= 1 ErrMin= 1.32D-03 ErrMax= 1.32D-03 EMaxC= 1.00D-01 BMatC= 4.01D-04 BMatP= 4.01D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=2.79D-04 MaxDP=2.36D-03 OVMax= 6.99D-03 Cycle 2 Pass 0 IDiag 1: E= -250.263998275183 Delta-E= -0.000210121682 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.263998275183 IErMin= 2 ErrMin= 1.53D-04 ErrMax= 1.53D-04 EMaxC= 1.00D-01 BMatC= 6.64D-06 BMatP= 4.01D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: -0.570D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.569D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.76D-05 MaxDP=8.01D-04 DE=-2.10D-04 OVMax= 2.09D-03 Cycle 3 Pass 0 IDiag 1: E= -250.263997311623 Delta-E= 0.000000963559 Rises=F Damp=F DIIS: error= 3.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.263998275183 IErMin= 2 ErrMin= 1.53D-04 ErrMax= 3.54D-04 EMaxC= 1.00D-01 BMatC= 1.71D-05 BMatP= 6.64D-06 IDIUse=3 WtCom= 3.47D-01 WtEn= 6.53D-01 Coeff-Com: -0.507D-01 0.697D+00 0.354D+00 Coeff-En: 0.000D+00 0.577D+00 0.423D+00 Coeff: -0.176D-01 0.618D+00 0.399D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=7.51D-04 DE= 9.64D-07 OVMax= 1.04D-03 Cycle 4 Pass 0 IDiag 1: E= -250.264001904011 Delta-E= -0.000004592387 Rises=F Damp=F DIIS: error= 9.28D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264001904011 IErMin= 4 ErrMin= 9.28D-05 ErrMax= 9.28D-05 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 6.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-03-0.449D-01 0.201D+00 0.844D+00 Coeff: -0.355D-03-0.449D-01 0.201D+00 0.844D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=2.10D-04 DE=-4.59D-06 OVMax= 7.41D-04 Cycle 5 Pass 0 IDiag 1: E= -250.264002362701 Delta-E= -0.000000458690 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264002362701 IErMin= 5 ErrMin= 2.02D-05 ErrMax= 2.02D-05 EMaxC= 1.00D-01 BMatC= 7.38D-08 BMatP= 1.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-02-0.784D-01 0.778D-01 0.455D+00 0.542D+00 Coeff: 0.370D-02-0.784D-01 0.778D-01 0.455D+00 0.542D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=7.15D-05 DE=-4.59D-07 OVMax= 2.59D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.264054907391 Delta-E= -0.000052544690 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264054907391 IErMin= 1 ErrMin= 2.31D-05 ErrMax= 2.31D-05 EMaxC= 1.00D-01 BMatC= 1.35D-07 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=7.15D-05 DE=-5.25D-05 OVMax= 3.19D-04 Cycle 7 Pass 1 IDiag 1: E= -250.264054969115 Delta-E= -0.000000061724 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264054969115 IErMin= 2 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 6.33D-08 BMatP= 1.35D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.355D+00 0.645D+00 Coeff: 0.355D+00 0.645D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.89D-06 MaxDP=6.54D-05 DE=-6.17D-08 OVMax= 1.56D-04 Cycle 8 Pass 1 IDiag 1: E= -250.264054974094 Delta-E= -0.000000004979 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264054974094 IErMin= 3 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 5.87D-08 BMatP= 6.33D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.411D-01 0.500D+00 0.541D+00 Coeff: -0.411D-01 0.500D+00 0.541D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.18D-06 MaxDP=3.19D-05 DE=-4.98D-09 OVMax= 1.13D-04 Cycle 9 Pass 1 IDiag 1: E= -250.264054994171 Delta-E= -0.000000020078 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264054994171 IErMin= 4 ErrMin= 2.28D-06 ErrMax= 2.28D-06 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 5.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.269D-01 0.230D+00 0.269D+00 0.528D+00 Coeff: -0.269D-01 0.230D+00 0.269D+00 0.528D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.00D-07 MaxDP=1.11D-05 DE=-2.01D-08 OVMax= 3.92D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264054994948 Delta-E= -0.000000000776 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264054994948 IErMin= 5 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.230D-02-0.946D-01-0.847D-01 0.245D+00 0.932D+00 Coeff: 0.230D-02-0.946D-01-0.847D-01 0.245D+00 0.932D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.42D-07 MaxDP=1.90D-05 DE=-7.76D-10 OVMax= 6.66D-05 Cycle 11 Pass 1 IDiag 1: E= -250.264054995573 Delta-E= -0.000000000626 Rises=F Damp=F DIIS: error= 9.51D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264054995573 IErMin= 6 ErrMin= 9.51D-07 ErrMax= 9.51D-07 EMaxC= 1.00D-01 BMatC= 9.65D-11 BMatP= 2.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.947D-02-0.123D+00-0.128D+00-0.806D-02 0.538D+00 0.711D+00 Coeff: 0.947D-02-0.123D+00-0.128D+00-0.806D-02 0.538D+00 0.711D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.10D-07 MaxDP=1.04D-05 DE=-6.26D-10 OVMax= 3.62D-05 Cycle 12 Pass 1 IDiag 1: E= -250.264054995725 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 4.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264054995725 IErMin= 7 ErrMin= 4.17D-07 ErrMax= 4.17D-07 EMaxC= 1.00D-01 BMatC= 2.63D-11 BMatP= 9.65D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.483D-02-0.532D-01-0.593D-01-0.468D-01 0.120D+00 0.438D+00 Coeff-Com: 0.597D+00 Coeff: 0.483D-02-0.532D-01-0.593D-01-0.468D-01 0.120D+00 0.438D+00 Coeff: 0.597D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=3.43D-06 DE=-1.51D-10 OVMax= 1.19D-05 Cycle 13 Pass 1 IDiag 1: E= -250.264054995745 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264054995745 IErMin= 8 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 2.96D-12 BMatP= 2.63D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03 0.403D-03-0.158D-02-0.206D-01-0.613D-01 0.671D-01 Coeff-Com: 0.295D+00 0.721D+00 Coeff: 0.409D-03 0.403D-03-0.158D-02-0.206D-01-0.613D-01 0.671D-01 Coeff: 0.295D+00 0.721D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.04D-08 MaxDP=1.25D-06 DE=-2.02D-11 OVMax= 4.25D-06 Cycle 14 Pass 1 IDiag 1: E= -250.264054995749 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.16D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264054995749 IErMin= 9 ErrMin= 3.16D-08 ErrMax= 3.16D-08 EMaxC= 1.00D-01 BMatC= 1.68D-13 BMatP= 2.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-03 0.548D-02 0.592D-02-0.617D-03-0.200D-01-0.337D-01 Coeff-Com: -0.147D-01 0.132D+00 0.926D+00 Coeff: -0.436D-03 0.548D-02 0.592D-02-0.617D-03-0.200D-01-0.337D-01 Coeff: -0.147D-01 0.132D+00 0.926D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=2.73D-07 DE=-4.77D-12 OVMax= 8.28D-07 Cycle 15 Pass 1 IDiag 1: E= -250.264054995750 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264054995750 IErMin=10 ErrMin= 1.71D-08 ErrMax= 1.71D-08 EMaxC= 1.00D-01 BMatC= 8.42D-14 BMatP= 1.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-03 0.309D-02 0.373D-02 0.222D-02-0.102D-02-0.301D-01 Coeff-Com: -0.521D-01-0.385D-01 0.502D+00 0.611D+00 Coeff: -0.309D-03 0.309D-02 0.373D-02 0.222D-02-0.102D-02-0.301D-01 Coeff: -0.521D-01-0.385D-01 0.502D+00 0.611D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.04D-09 MaxDP=8.34D-08 DE=-6.25D-13 OVMax= 2.12D-07 SCF Done: E(UB+HF-LYP) = -250.264054996 A.U. after 15 cycles Convg = 0.4043D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487103735629D+02 PE=-1.025854834618D+03 EE= 2.987519914722D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:32:16 2008, MaxMem= 62914560 cpu: 45.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:32:18 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:32:19 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:32:26 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.44110014D+00 1.13838311D-02 4.46263848D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281802 -0.000875057 0.000895324 2 6 -0.000368827 -0.000043201 -0.000220617 3 6 0.000086857 0.000022783 -0.000053832 4 6 0.000332345 0.000216883 0.000138334 5 6 -0.000567531 0.000249305 -0.000082739 6 7 0.000590955 0.001316398 -0.000294138 7 1 0.000013427 0.000030196 0.000011697 8 1 0.000055437 -0.000053088 -0.000122334 9 1 0.000024353 -0.000099882 0.000024548 10 1 -0.000037018 0.000016006 0.000040280 11 1 -0.000116158 -0.000820430 -0.000131643 12 1 0.000284001 0.000320045 -0.000304451 13 1 -0.000162369 -0.000219420 0.000175064 14 1 0.000196553 -0.000042827 -0.000160896 15 1 -0.000050224 -0.000017711 0.000085402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316398 RMS 0.000358345 Leave Link 716 at Thu Jun 5 22:32:27 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000456610 RMS 0.000122999 Search for a local minimum. Step number 18 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 Trust test= 1.40D+00 RLast= 1.73D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00009 0.00117 0.00351 0.00730 0.01084 Eigenvalues --- 0.01173 0.01524 0.01613 0.01703 0.01842 Eigenvalues --- 0.01970 0.02019 0.02188 0.05338 0.07693 Eigenvalues --- 0.08560 0.13328 0.14503 0.15372 0.15988 Eigenvalues --- 0.15994 0.16009 0.16525 0.20327 0.21680 Eigenvalues --- 0.25821 0.35252 0.35332 0.35356 0.35395 Eigenvalues --- 0.35520 0.38490 0.38536 0.39748 0.41458 Eigenvalues --- 0.43973 0.45781 0.57230 0.667691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.93280951D-05. Quartic linear search produced a step of 0.56125. Iteration 1 RMS(Cart)= 0.02309929 RMS(Int)= 0.00152739 Iteration 2 RMS(Cart)= 0.00124695 RMS(Int)= 0.00032505 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00032502 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67680 -0.00019 -0.00017 -0.00028 -0.00047 2.67632 R2 2.51466 0.00029 0.00059 0.00078 0.00150 2.51616 R3 2.05156 0.00002 -0.00018 -0.00012 -0.00030 2.05126 R4 6.03365 0.00032 -0.01928 0.00216 -0.01729 6.01636 R5 2.66529 0.00020 -0.00018 0.00016 -0.00002 2.66527 R6 2.05069 -0.00002 0.00005 0.00003 0.00008 2.05077 R7 2.66554 0.00008 -0.00007 0.00031 0.00026 2.66579 R8 2.05281 0.00001 -0.00008 -0.00004 -0.00012 2.05269 R9 2.67642 0.00013 -0.00040 -0.00010 -0.00047 2.67595 R10 2.05073 -0.00002 0.00007 0.00003 0.00010 2.05083 R11 2.51564 -0.00046 0.00101 0.00023 0.00134 2.51698 R12 2.05337 0.00000 -0.00013 -0.00015 -0.00028 2.05310 R13 6.33898 0.00001 -0.00648 -0.00120 -0.00751 6.33148 R14 4.77958 -0.00018 -0.04895 0.00255 -0.04626 4.73332 R15 7.36423 0.00015 0.02345 0.00251 0.02577 7.39000 R16 1.41394 0.00012 0.00034 0.00030 0.00064 1.41458 R17 1.40822 -0.00001 0.00002 -0.00002 -0.00001 1.40821 A1 1.99970 0.00012 -0.00042 -0.00007 -0.00050 1.99921 A2 2.17916 0.00007 -0.00034 0.00034 0.00003 2.17919 A3 2.10426 -0.00018 0.00073 -0.00031 0.00039 2.10465 A4 1.25213 -0.00002 0.01438 -0.00019 0.01421 1.26634 A5 2.07612 -0.00014 0.00067 0.00004 0.00069 2.07682 A6 2.06868 0.00011 -0.00049 -0.00008 -0.00056 2.06812 A7 2.13837 0.00003 -0.00019 0.00004 -0.00015 2.13822 A8 2.11247 0.00007 -0.00053 -0.00001 -0.00051 2.11196 A9 2.08532 -0.00002 0.00031 0.00003 0.00033 2.08565 A10 2.08538 -0.00005 0.00021 -0.00002 0.00018 2.08557 A11 2.07704 -0.00014 0.00073 0.00022 0.00101 2.07805 A12 2.13785 0.00002 -0.00032 -0.00017 -0.00051 2.13734 A13 2.06822 0.00013 -0.00043 -0.00005 -0.00051 2.06771 A14 1.99866 0.00015 -0.00049 -0.00026 -0.00085 1.99781 A15 2.18266 -0.00001 0.00039 0.00070 0.00099 2.18365 A16 2.10166 -0.00013 0.00004 -0.00049 -0.00026 2.10140 A17 0.28818 -0.00033 -0.01332 -0.00198 -0.01499 0.27319 A18 2.30214 -0.00006 -0.00001 0.00008 0.00012 2.30226 A19 2.99234 0.00016 0.01149 0.00130 0.01257 3.00491 A20 2.09900 -0.00010 -0.01397 -0.00019 -0.01427 2.08473 A21 1.11595 0.00000 -0.00180 0.00163 -0.00032 1.11563 A22 1.82431 -0.00018 -0.00778 -0.02391 -0.03225 1.79206 A23 1.67526 -0.00017 -0.00050 0.01669 0.01680 1.69207 A24 1.58760 -0.00002 -0.00629 -0.00407 -0.01020 1.57739 A25 1.79101 -0.00007 -0.00333 0.00457 0.00091 1.79192 A26 3.06693 -0.00001 -0.00496 -0.00084 -0.00566 3.06127 A27 3.04412 0.00022 -0.01129 -0.00382 -0.01606 3.02806 D1 -0.00244 0.00004 -0.00108 0.00277 0.00148 -0.00096 D2 -3.13844 0.00003 0.00059 0.00292 0.00325 -3.13519 D3 3.12715 0.00001 -0.00386 -0.00095 -0.00468 3.12247 D4 -0.00884 0.00000 -0.00220 -0.00079 -0.00291 -0.01176 D5 1.28725 0.00008 0.02333 0.11235 0.13590 1.42315 D6 -1.90836 0.00005 0.02002 0.11167 0.13178 -1.77658 D7 -0.01661 0.00007 -0.00111 -0.00257 -0.00291 -0.01952 D8 -3.09623 -0.00009 0.01818 0.00583 0.02445 -3.07178 D9 3.13642 0.00010 0.00154 0.00097 0.00297 3.13939 D10 0.05679 -0.00006 0.02084 0.00937 0.03033 0.08713 D11 -1.80453 0.00006 0.02811 0.11168 0.13934 -1.66519 D12 0.00914 -0.00008 0.00139 -0.00157 -0.00039 0.00875 D13 -3.13727 -0.00004 0.00073 -0.00086 -0.00009 -3.13736 D14 -3.13828 -0.00006 -0.00035 -0.00173 -0.00224 -3.14052 D15 -0.00151 -0.00003 -0.00100 -0.00103 -0.00194 -0.00344 D16 0.00010 0.00000 0.00028 -0.00030 0.00019 0.00029 D17 3.12864 0.00006 -0.00197 0.00000 -0.00154 3.12709 D18 -3.13668 -0.00003 0.00094 -0.00100 -0.00011 -3.13678 D19 -0.00814 0.00002 -0.00131 -0.00071 -0.00184 -0.00998 D20 -0.01518 0.00009 -0.00210 0.00079 -0.00109 -0.01627 D21 3.10467 0.00009 -0.00606 -0.00164 -0.00683 3.09783 D22 3.13894 0.00004 0.00006 0.00051 0.00058 3.13952 D23 -0.02440 0.00004 -0.00390 -0.00192 -0.00517 -0.02956 D24 2.21257 0.00002 0.00929 0.03174 0.04128 2.25386 D25 -0.92324 0.00003 0.01311 0.03167 0.04476 -0.87848 D26 0.02558 -0.00014 0.00273 0.00076 0.00270 0.02828 D27 3.04009 -0.00008 -0.00682 -0.00477 -0.01141 3.02868 D28 -3.09537 -0.00014 0.00649 0.00305 0.00813 -3.08724 D29 -0.08086 -0.00009 -0.00307 -0.00248 -0.00598 -0.08684 D30 -0.80612 -0.00019 0.02846 0.03784 0.06664 -0.73949 D31 1.26658 0.00003 0.02714 0.10912 0.13607 1.40265 D32 1.15872 0.00005 0.02179 0.10549 0.12736 1.28608 D33 2.14074 0.00016 -0.00095 0.02531 0.02408 2.16482 D34 2.08440 0.00003 0.00929 0.02897 0.03806 2.12246 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.136883 0.001800 NO RMS Displacement 0.023171 0.001200 NO Predicted change in Energy=-2.228793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:32:32 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032213 0.082091 -0.316123 2 6 0 0.042562 0.087164 1.100080 3 6 0 1.278038 0.001702 1.775004 4 6 0 2.492154 -0.077329 1.061080 5 6 0 2.459471 -0.069679 -0.354574 6 7 0 1.236308 -0.005041 -0.877763 7 1 0 1.295264 0.000919 2.861101 8 1 0 -0.861793 0.126344 -0.930175 9 1 0 -0.905442 0.149978 1.624533 10 1 0 3.456500 -0.130614 1.556025 11 1 0 3.333292 -0.087084 -0.999953 12 1 0 0.968680 0.265170 -3.353488 13 1 0 1.077941 -0.452721 -3.535270 14 1 0 4.518583 -0.207691 -2.994021 15 1 0 4.933183 0.340176 -2.705467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416250 0.000000 3 C 2.435437 1.410400 0.000000 4 C 2.823723 2.455419 1.410677 0.000000 5 C 2.432302 2.825256 2.436387 1.416052 0.000000 6 N 1.331494 2.312010 2.653103 2.311165 1.331928 7 H 3.420035 2.162845 1.086234 2.163041 3.420663 8 H 1.085480 2.222910 3.451436 3.905834 3.376469 9 H 2.156375 1.085222 2.193676 3.451493 3.909956 10 H 3.908442 3.451128 2.193434 1.085253 2.155961 11 H 3.375405 3.907608 3.454321 2.226087 1.086452 12 H 3.183719 4.552323 5.144564 4.682594 3.365719 13 H 3.426729 4.780162 5.333437 4.823624 3.488864 14 H 5.232841 6.073168 5.769625 4.535114 3.350473 15 H 5.458487 6.201966 5.792173 4.507750 3.437140 6 7 8 9 10 6 N 0.000000 7 H 3.739333 0.000000 8 H 2.102865 4.363760 0.000000 9 H 3.297363 2.528720 2.555190 0.000000 10 H 3.296717 2.528135 4.989476 4.371494 0.000000 11 H 2.102142 4.366811 4.201090 4.991090 2.559316 12 H 2.504766 6.228772 3.040123 5.320365 5.518080 13 H 2.699601 6.416119 3.299152 5.560631 5.628728 14 H 3.910620 6.686985 5.772304 7.132953 4.672995 15 H 4.138425 6.658547 6.064581 7.271494 4.534596 11 12 13 14 15 11 H 0.000000 12 H 3.354787 0.000000 13 H 3.412936 0.748565 0.000000 14 H 2.322880 3.599253 3.491563 0.000000 15 H 2.377180 4.017816 4.022456 0.745194 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9823366 3.4957333 2.0639130 Leave Link 202 at Thu Jun 5 22:32:35 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 228.1584357749 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:32:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5963. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119014 NUsed= 125648 NTot= 125680 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:32:38 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:32:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.312558269229 Leave Link 401 at Thu Jun 5 22:32:41 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125647 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764186. IEnd= 161685 IEndB= 161685 NGot= 62914560 MDV= 55865746 LenX= 55865746 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= -250.263969921597 DIIS: error= 5.59D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263969921597 IErMin= 1 ErrMin= 5.59D-04 ErrMax= 5.59D-04 EMaxC= 1.00D-01 BMatC= 1.06D-04 BMatP= 1.06D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.59D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.65D-04 MaxDP=1.46D-03 OVMax= 3.09D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264030914562 Delta-E= -0.000060992965 Rises=F Damp=F DIIS: error= 8.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264030914562 IErMin= 2 ErrMin= 8.54D-05 ErrMax= 8.54D-05 EMaxC= 1.00D-01 BMatC= 2.63D-06 BMatP= 1.06D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.426D-01 0.104D+01 Coeff: -0.426D-01 0.104D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.51D-05 MaxDP=6.33D-04 DE=-6.10D-05 OVMax= 1.41D-03 Cycle 3 Pass 0 IDiag 1: E= -250.264030353712 Delta-E= 0.000000560851 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264030914562 IErMin= 2 ErrMin= 8.54D-05 ErrMax= 1.91D-04 EMaxC= 1.00D-01 BMatC= 7.22D-06 BMatP= 2.63D-06 IDIUse=3 WtCom= 4.20D-01 WtEn= 5.80D-01 Coeff-Com: -0.504D-01 0.685D+00 0.365D+00 Coeff-En: 0.000D+00 0.607D+00 0.393D+00 Coeff: -0.212D-01 0.640D+00 0.381D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.09D-05 MaxDP=5.31D-04 DE= 5.61D-07 OVMax= 6.00D-04 Cycle 4 Pass 0 IDiag 1: E= -250.264032268210 Delta-E= -0.000001914499 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264032268210 IErMin= 4 ErrMin= 3.75D-05 ErrMax= 3.75D-05 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 2.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.835D-02 0.539D-01 0.178D+00 0.776D+00 Coeff: -0.835D-02 0.539D-01 0.178D+00 0.776D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=1.24D-04 DE=-1.91D-06 OVMax= 4.54D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.264083736619 Delta-E= -0.000051468409 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264083736619 IErMin= 1 ErrMin= 2.26D-05 ErrMax= 2.26D-05 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.80D-06 MaxDP=1.24D-04 DE=-5.15D-05 OVMax= 3.47D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264083803501 Delta-E= -0.000000066882 Rises=F Damp=F DIIS: error= 1.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264083803501 IErMin= 2 ErrMin= 1.81D-05 ErrMax= 1.81D-05 EMaxC= 1.00D-01 BMatC= 6.22D-08 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.350D+00 0.650D+00 Coeff: 0.350D+00 0.650D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.65D-06 MaxDP=7.24D-05 DE=-6.69D-08 OVMax= 1.52D-04 Cycle 7 Pass 1 IDiag 1: E= -250.264083812750 Delta-E= -0.000000009250 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264083812750 IErMin= 3 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 4.41D-08 BMatP= 6.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-01 0.460D+00 0.563D+00 Coeff: -0.227D-01 0.460D+00 0.563D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.11D-06 MaxDP=3.28D-05 DE=-9.25D-09 OVMax= 1.12D-04 Cycle 8 Pass 1 IDiag 1: E= -250.264083828100 Delta-E= -0.000000015350 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264083828100 IErMin= 4 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 4.41D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-01 0.248D+00 0.338D+00 0.447D+00 Coeff: -0.326D-01 0.248D+00 0.338D+00 0.447D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.95D-07 MaxDP=1.13D-05 DE=-1.54D-08 OVMax= 4.20D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264083829446 Delta-E= -0.000000001345 Rises=F Damp=F DIIS: error= 2.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264083829446 IErMin= 5 ErrMin= 2.29D-06 ErrMax= 2.29D-06 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-02-0.106D+00-0.127D+00 0.117D+00 0.111D+01 Coeff: 0.421D-02-0.106D+00-0.127D+00 0.117D+00 0.111D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.74D-07 MaxDP=2.16D-05 DE=-1.35D-09 OVMax= 7.99D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264083830221 Delta-E= -0.000000000776 Rises=F Damp=F DIIS: error= 9.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264083830221 IErMin= 6 ErrMin= 9.08D-07 ErrMax= 9.08D-07 EMaxC= 1.00D-01 BMatC= 7.44D-11 BMatP= 2.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.820D-02-0.102D+00-0.131D+00-0.348D-01 0.545D+00 0.715D+00 Coeff: 0.820D-02-0.102D+00-0.131D+00-0.348D-01 0.545D+00 0.715D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=9.07D-06 DE=-7.76D-10 OVMax= 3.35D-05 Cycle 11 Pass 1 IDiag 1: E= -250.264083830350 Delta-E= -0.000000000129 Rises=F Damp=F DIIS: error= 4.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264083830350 IErMin= 7 ErrMin= 4.78D-07 ErrMax= 4.78D-07 EMaxC= 1.00D-01 BMatC= 2.83D-11 BMatP= 7.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.450D-02-0.430D-01-0.575D-01-0.534D-01 0.994D-01 0.453D+00 Coeff-Com: 0.597D+00 Coeff: 0.450D-02-0.430D-01-0.575D-01-0.534D-01 0.994D-01 0.453D+00 Coeff: 0.597D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=3.64D-06 DE=-1.29D-10 OVMax= 1.35D-05 Cycle 12 Pass 1 IDiag 1: E= -250.264083830374 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264083830374 IErMin= 8 ErrMin= 1.35D-07 ErrMax= 1.35D-07 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 2.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D-03-0.418D-02-0.601D-02-0.206D-01-0.406D-01 0.100D+00 Coeff-Com: 0.316D+00 0.654D+00 Coeff: 0.775D-03-0.418D-02-0.601D-02-0.206D-01-0.406D-01 0.100D+00 Coeff: 0.316D+00 0.654D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.45D-08 MaxDP=1.02D-06 DE=-2.37D-11 OVMax= 3.81D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264083830375 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264083830375 IErMin= 9 ErrMin= 4.15D-08 ErrMax= 4.15D-08 EMaxC= 1.00D-01 BMatC= 5.35D-13 BMatP= 3.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.404D-03 0.590D-02 0.779D-02 0.115D-02-0.400D-01-0.336D-01 Coeff-Com: 0.472D-01 0.308D+00 0.704D+00 Coeff: -0.404D-03 0.590D-02 0.779D-02 0.115D-02-0.400D-01-0.336D-01 Coeff: 0.472D-01 0.308D+00 0.704D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=3.21D-07 DE=-1.19D-12 OVMax= 1.19D-06 Cycle 14 Pass 1 IDiag 1: E= -250.264083830379 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.81D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264083830379 IErMin=10 ErrMin= 1.81D-08 ErrMax= 1.81D-08 EMaxC= 1.00D-01 BMatC= 1.15D-13 BMatP= 5.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-03 0.384D-02 0.519D-02 0.584D-02-0.130D-01-0.368D-01 Coeff-Com: -0.441D-01 0.155D-01 0.354D+00 0.710D+00 Coeff: -0.390D-03 0.384D-02 0.519D-02 0.584D-02-0.130D-01-0.368D-01 Coeff: -0.441D-01 0.155D-01 0.354D+00 0.710D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.11D-09 MaxDP=1.27D-07 DE=-3.30D-12 OVMax= 4.63D-07 SCF Done: E(UB+HF-LYP) = -250.264083830 A.U. after 14 cycles Convg = 0.6115D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487082255354D+02 PE=-1.025920107616D+03 EE= 2.987893624751D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:33:05 2008, MaxMem= 62914560 cpu: 44.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5963. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:33:06 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:33:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:33:14 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.43642849D+00 8.98159225D-03 4.24618377D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000540908 -0.001356337 0.000750489 2 6 -0.000565836 0.000028214 -0.000029241 3 6 0.000172731 -0.000060243 -0.000308477 4 6 0.000556415 0.000189349 0.000424979 5 6 -0.001495755 0.000543905 -0.000174294 6 7 0.000444037 0.001555401 -0.000129481 7 1 0.000017047 0.000045204 0.000038096 8 1 0.000057127 0.000067562 -0.000233081 9 1 0.000064301 -0.000047704 0.000056843 10 1 -0.000065270 0.000023883 0.000060276 11 1 -0.000018067 -0.001034801 -0.000156015 12 1 0.000260636 0.000216103 -0.000360229 13 1 -0.000132156 -0.000120085 0.000162179 14 1 0.000194290 -0.000049381 -0.000164120 15 1 -0.000030407 -0.000001071 0.000062077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555401 RMS 0.000481264 Leave Link 716 at Thu Jun 5 22:33:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000903844 RMS 0.000183601 Search for a local minimum. Step number 19 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 Trust test= 1.29D+00 RLast= 3.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00016 0.00076 0.00338 0.00623 0.01018 Eigenvalues --- 0.01182 0.01508 0.01600 0.01690 0.01764 Eigenvalues --- 0.01920 0.01984 0.02114 0.05240 0.07683 Eigenvalues --- 0.08524 0.13509 0.14492 0.15389 0.15973 Eigenvalues --- 0.15988 0.16006 0.16417 0.20295 0.21709 Eigenvalues --- 0.26119 0.35253 0.35334 0.35356 0.35396 Eigenvalues --- 0.35555 0.38490 0.38527 0.39708 0.41451 Eigenvalues --- 0.43946 0.45772 0.56539 0.743141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.83471869D-05. Quartic linear search produced a step of 0.62490. Iteration 1 RMS(Cart)= 0.03859383 RMS(Int)= 0.00107703 Iteration 2 RMS(Cart)= 0.00073352 RMS(Int)= 0.00038855 Iteration 3 RMS(Cart)= 0.00000559 RMS(Int)= 0.00038855 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67632 -0.00002 -0.00030 -0.00079 -0.00111 2.67521 R2 2.51616 -0.00034 0.00094 0.00108 0.00233 2.51849 R3 2.05126 0.00009 -0.00019 -0.00016 -0.00034 2.05091 R4 6.01636 0.00031 -0.01081 -0.01059 -0.02185 5.99451 R5 2.66527 0.00016 -0.00001 0.00001 -0.00003 2.66524 R6 2.05077 -0.00003 0.00005 0.00002 0.00007 2.05084 R7 2.66579 -0.00010 0.00016 -0.00049 -0.00033 2.66546 R8 2.05269 0.00004 -0.00008 -0.00008 -0.00015 2.05253 R9 2.67595 0.00027 -0.00030 -0.00042 -0.00068 2.67527 R10 2.05083 -0.00003 0.00006 0.00004 0.00010 2.05093 R11 2.51698 -0.00090 0.00084 0.00091 0.00201 2.51899 R12 2.05310 0.00009 -0.00017 -0.00005 -0.00022 2.05287 R13 6.33148 0.00009 -0.00469 0.01626 0.01198 6.34346 R14 4.73332 -0.00010 -0.02891 -0.09033 -0.11881 4.61452 R15 7.39000 0.00009 0.01610 0.09366 0.10933 7.49933 R16 1.41458 0.00006 0.00040 0.00072 0.00112 1.41570 R17 1.40821 0.00001 0.00000 0.00004 0.00003 1.40825 A1 1.99921 0.00031 -0.00031 -0.00003 -0.00032 1.99889 A2 2.17919 0.00002 0.00002 0.00004 0.00009 2.17928 A3 2.10465 -0.00032 0.00024 0.00003 0.00022 2.10487 A4 1.26634 -0.00011 0.00888 0.03464 0.04354 1.30988 A5 2.07682 -0.00026 0.00043 0.00091 0.00133 2.07815 A6 2.06812 0.00022 -0.00035 -0.00027 -0.00060 2.06752 A7 2.13822 0.00005 -0.00009 -0.00064 -0.00074 2.13749 A8 2.11196 0.00006 -0.00032 -0.00071 -0.00098 2.11098 A9 2.08565 -0.00002 0.00021 0.00044 0.00062 2.08627 A10 2.08557 -0.00004 0.00011 0.00027 0.00036 2.08593 A11 2.07805 -0.00034 0.00063 0.00062 0.00136 2.07941 A12 2.13734 0.00009 -0.00032 -0.00043 -0.00080 2.13654 A13 2.06771 0.00025 -0.00032 -0.00017 -0.00056 2.06715 A14 1.99781 0.00041 -0.00053 0.00026 -0.00040 1.99741 A15 2.18365 -0.00022 0.00062 -0.00038 0.00000 2.18365 A16 2.10140 -0.00019 -0.00016 0.00020 0.00042 2.10181 A17 0.27319 -0.00045 -0.00937 -0.03734 -0.04653 0.22666 A18 2.30226 -0.00018 0.00007 -0.00095 -0.00092 2.30134 A19 3.00491 0.00027 0.00786 0.03073 0.03858 3.04349 A20 2.08473 -0.00016 -0.00891 -0.03814 -0.04748 2.03725 A21 1.11563 -0.00006 -0.00020 -0.00726 -0.00784 1.10779 A22 1.79206 -0.00016 -0.02016 -0.00412 -0.02448 1.76758 A23 1.69207 -0.00012 0.01050 -0.01729 -0.00656 1.68550 A24 1.57739 0.00002 -0.00638 -0.01083 -0.01696 1.56043 A25 1.79192 -0.00007 0.00057 -0.01617 -0.01601 1.77591 A26 3.06127 -0.00005 -0.00354 -0.01029 -0.01350 3.04777 A27 3.02806 0.00022 -0.01004 -0.00596 -0.01687 3.01120 D1 -0.00096 0.00000 0.00093 -0.00223 -0.00161 -0.00257 D2 -3.13519 -0.00001 0.00203 -0.00272 -0.00102 -3.13621 D3 3.12247 0.00005 -0.00292 0.00072 -0.00207 3.12040 D4 -0.01176 0.00003 -0.00182 0.00023 -0.00149 -0.01324 D5 1.42315 0.00005 0.08492 -0.02925 0.05607 1.47921 D6 -1.77658 0.00001 0.08235 -0.03960 0.04289 -1.73370 D7 -0.01952 0.00010 -0.00182 0.00552 0.00462 -0.01489 D8 -3.07178 -0.00005 0.01528 -0.00391 0.01183 -3.05995 D9 3.13939 0.00006 0.00186 0.00271 0.00507 -3.13873 D10 0.08713 -0.00010 0.01895 -0.00672 0.01228 0.09940 D11 -1.66519 0.00002 0.08707 -0.02689 0.05971 -1.60548 D12 0.00875 -0.00005 -0.00025 0.00008 -0.00036 0.00839 D13 -3.13736 -0.00003 -0.00006 -0.00018 -0.00016 -3.13752 D14 -3.14052 -0.00003 -0.00140 0.00060 -0.00097 -3.14149 D15 -0.00344 -0.00002 -0.00121 0.00033 -0.00077 -0.00421 D16 0.00029 0.00001 0.00012 -0.00019 0.00018 0.00047 D17 3.12709 0.00005 -0.00096 0.00155 0.00109 3.12819 D18 -3.13678 -0.00001 -0.00007 0.00008 -0.00002 -3.13681 D19 -0.00998 0.00004 -0.00115 0.00181 0.00089 -0.00909 D20 -0.01627 0.00007 -0.00068 0.00243 0.00196 -0.01430 D21 3.09783 0.00013 -0.00427 0.00573 0.00254 3.10037 D22 3.13952 0.00002 0.00036 0.00077 0.00108 3.14061 D23 -0.02956 0.00009 -0.00323 0.00406 0.00166 -0.02790 D24 2.25386 0.00002 0.02580 -0.00383 0.02216 2.27601 D25 -0.87848 0.00003 0.02797 -0.00532 0.02263 -0.85585 D26 0.02828 -0.00014 0.00169 -0.00562 -0.00481 0.02346 D27 3.02868 -0.00006 -0.00713 -0.01355 -0.02047 3.00821 D28 -3.08724 -0.00020 0.00508 -0.00874 -0.00535 -3.09259 D29 -0.08684 -0.00012 -0.00374 -0.01667 -0.02101 -0.10785 D30 -0.73949 -0.00022 0.04164 0.00009 0.04216 -0.69733 D31 1.40265 0.00003 0.08503 -0.02509 0.05944 1.46209 D32 1.28608 0.00006 0.07958 -0.03464 0.04530 1.33137 D33 2.16482 0.00016 0.01505 0.00767 0.02254 2.18736 D34 2.12246 0.00005 0.02378 -0.01429 0.00917 2.13163 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.101701 0.001800 NO RMS Displacement 0.038764 0.001200 NO Predicted change in Energy=-3.026961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:33:17 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001980 0.071788 -0.308677 2 6 0 0.038984 0.083451 1.106453 3 6 0 1.286474 0.006915 1.759984 4 6 0 2.487361 -0.070212 1.024158 5 6 0 2.430391 -0.069637 -0.390386 6 7 0 1.197091 -0.010498 -0.892716 7 1 0 1.323405 0.011433 2.845499 8 1 0 -0.903521 0.107201 -0.905906 9 1 0 -0.899642 0.143748 1.647869 10 1 0 3.460552 -0.117692 1.502207 11 1 0 3.292949 -0.088622 -1.050503 12 1 0 1.008607 0.285305 -3.309291 13 1 0 1.083936 -0.437740 -3.490313 14 1 0 4.571035 -0.215301 -2.971980 15 1 0 4.977352 0.323244 -2.655410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415661 0.000000 3 C 2.435875 1.410386 0.000000 4 C 2.823780 2.454575 1.410503 0.000000 5 C 2.433897 2.825383 2.436903 1.415691 0.000000 6 N 1.332727 2.312296 2.654262 2.311443 1.332990 7 H 3.420326 2.163147 1.086153 2.163041 3.420957 8 H 1.085297 2.222267 3.451536 3.905728 3.378165 9 H 2.155498 1.085258 2.193261 3.450592 3.910132 10 H 3.908570 3.450247 2.192850 1.085304 2.155331 11 H 3.377352 3.907730 3.454548 2.225653 1.086334 12 H 3.172156 4.525451 5.084511 4.592590 3.266107 13 H 3.398979 4.742765 5.272984 4.741849 3.399704 14 H 5.296401 6.104290 5.764478 4.509087 3.356815 15 H 5.506787 6.212615 5.763536 4.460278 3.430991 6 7 8 9 10 6 N 0.000000 7 H 3.740413 0.000000 8 H 2.103948 4.363647 0.000000 9 H 3.297673 2.528588 2.554040 0.000000 10 H 3.297029 2.527549 4.989461 4.370452 0.000000 11 H 2.103240 4.366686 4.203524 4.991295 2.558372 12 H 2.441897 6.168917 3.076396 5.313651 5.415252 13 H 2.634930 6.356227 3.305466 5.538378 5.538592 14 H 3.968474 6.666452 5.860327 7.169395 4.610971 15 H 4.184357 6.611244 6.139389 7.286253 4.447571 11 12 13 14 15 11 H 0.000000 12 H 3.234217 0.000000 13 H 3.309727 0.749158 0.000000 14 H 2.311196 3.613209 3.532423 0.000000 15 H 2.362747 4.022429 4.053992 0.745212 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9997428 3.5025650 2.0688359 Leave Link 202 at Thu Jun 5 22:33:19 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 228.3012182026 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:33:20 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5962. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:33:22 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:33:23 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.311968995544 Leave Link 401 at Thu Jun 5 22:33:25 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.263361295489 DIIS: error= 2.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263361295489 IErMin= 1 ErrMin= 2.44D-03 ErrMax= 2.44D-03 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 GapD= 0.105 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.97D-04 MaxDP=4.69D-03 OVMax= 1.09D-02 Cycle 2 Pass 0 IDiag 1: E= -250.264061685437 Delta-E= -0.000700389948 Rises=F Damp=F DIIS: error= 2.58D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264061685437 IErMin= 2 ErrMin= 2.58D-04 ErrMax= 2.58D-04 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03 Coeff-Com: -0.605D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.603D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=9.74D-05 MaxDP=1.25D-03 DE=-7.00D-04 OVMax= 2.24D-03 Cycle 3 Pass 0 IDiag 1: E= -250.264058940148 Delta-E= 0.000002745289 Rises=F Damp=F DIIS: error= 5.69D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264061685437 IErMin= 2 ErrMin= 2.58D-04 ErrMax= 5.69D-04 EMaxC= 1.00D-01 BMatC= 4.81D-05 BMatP= 2.02D-05 IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01 Coeff-Com: -0.507D-01 0.695D+00 0.356D+00 Coeff-En: 0.000D+00 0.576D+00 0.424D+00 Coeff: -0.150D-01 0.611D+00 0.404D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=6.16D-05 MaxDP=1.14D-03 DE= 2.75D-06 OVMax= 1.92D-03 Cycle 4 Pass 0 IDiag 1: E= -250.264071971013 Delta-E= -0.000013030865 Rises=F Damp=F DIIS: error= 1.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264071971013 IErMin= 4 ErrMin= 1.55D-04 ErrMax= 1.55D-04 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 2.02D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03 Coeff-Com: 0.149D-02-0.695D-01 0.206D+00 0.862D+00 Coeff-En: 0.000D+00 0.000D+00 0.758D-01 0.924D+00 Coeff: 0.148D-02-0.694D-01 0.206D+00 0.862D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=2.83D-04 DE=-1.30D-05 OVMax= 6.77D-04 Cycle 5 Pass 0 IDiag 1: E= -250.264073251799 Delta-E= -0.000001280785 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264073251799 IErMin= 5 ErrMin= 3.77D-05 ErrMax= 3.77D-05 EMaxC= 1.00D-01 BMatC= 2.46D-07 BMatP= 3.82D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-02-0.903D-01 0.908D-01 0.497D+00 0.498D+00 Coeff: 0.447D-02-0.903D-01 0.908D-01 0.497D+00 0.498D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.55D-06 MaxDP=9.05D-05 DE=-1.28D-06 OVMax= 2.46D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.264111798044 Delta-E= -0.000038546245 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264111798044 IErMin= 1 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.55D-06 MaxDP=9.05D-05 DE=-3.85D-05 OVMax= 2.57D-04 Cycle 7 Pass 1 IDiag 1: E= -250.264111837075 Delta-E= -0.000000039031 Rises=F Damp=F DIIS: error= 2.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264111837075 IErMin= 1 ErrMin= 2.19D-05 ErrMax= 2.98D-05 EMaxC= 1.00D-01 BMatC= 1.39D-07 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D+00 0.497D+00 Coeff: 0.503D+00 0.497D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.25D-06 MaxDP=6.83D-05 DE=-3.90D-08 OVMax= 1.38D-04 Cycle 8 Pass 1 IDiag 1: E= -250.264111870491 Delta-E= -0.000000033417 Rises=F Damp=F DIIS: error= 1.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264111870491 IErMin= 3 ErrMin= 1.72D-05 ErrMax= 1.72D-05 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 1.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-01 0.350D+00 0.692D+00 Coeff: -0.414D-01 0.350D+00 0.692D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.94D-06 MaxDP=3.83D-05 DE=-3.34D-08 OVMax= 1.00D-04 Cycle 9 Pass 1 IDiag 1: E= -250.264111885605 Delta-E= -0.000000015114 Rises=F Damp=F DIIS: error= 3.46D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264111885605 IErMin= 4 ErrMin= 3.46D-06 ErrMax= 3.46D-06 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 4.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-01 0.153D+00 0.335D+00 0.548D+00 Coeff: -0.354D-01 0.153D+00 0.335D+00 0.548D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.44D-07 MaxDP=1.47D-05 DE=-1.51D-08 OVMax= 3.60D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264111886716 Delta-E= -0.000000001111 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264111886716 IErMin= 5 ErrMin= 2.18D-06 ErrMax= 2.18D-06 EMaxC= 1.00D-01 BMatC= 5.00D-10 BMatP= 1.78D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-03-0.791D-01-0.134D+00 0.262D+00 0.952D+00 Coeff: -0.193D-03-0.791D-01-0.134D+00 0.262D+00 0.952D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=7.40D-07 MaxDP=2.41D-05 DE=-1.11D-09 OVMax= 5.90D-05 Cycle 11 Pass 1 IDiag 1: E= -250.264111887588 Delta-E= -0.000000000872 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264111887588 IErMin= 6 ErrMin= 1.43D-06 ErrMax= 1.43D-06 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 5.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-01-0.106D+00-0.208D+00-0.281D-01 0.597D+00 0.733D+00 Coeff: 0.125D-01-0.106D+00-0.208D+00-0.281D-01 0.597D+00 0.733D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.68D-07 MaxDP=1.53D-05 DE=-8.72D-10 OVMax= 3.69D-05 Cycle 12 Pass 1 IDiag 1: E= -250.264111887838 Delta-E= -0.000000000250 Rises=F Damp=F DIIS: error= 4.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264111887838 IErMin= 7 ErrMin= 4.81D-07 ErrMax= 4.81D-07 EMaxC= 1.00D-01 BMatC= 4.45D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.710D-02-0.493D-01-0.102D+00-0.478D-01 0.191D+00 0.431D+00 Coeff-Com: 0.571D+00 Coeff: 0.710D-02-0.493D-01-0.102D+00-0.478D-01 0.191D+00 0.431D+00 Coeff: 0.571D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=3.76D-06 DE=-2.50D-10 OVMax= 9.40D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264111887865 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264111887865 IErMin= 8 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 5.03D-12 BMatP= 4.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-03 0.305D-02 0.296D-02-0.126D-01-0.641D-01 0.271D-01 Coeff-Com: 0.261D+00 0.782D+00 Coeff: 0.318D-03 0.305D-02 0.296D-02-0.126D-01-0.641D-01 0.271D-01 Coeff: 0.261D+00 0.782D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.37D-08 MaxDP=1.64D-06 DE=-2.63D-11 OVMax= 4.06D-06 Cycle 14 Pass 1 IDiag 1: E= -250.264111887869 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 4.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264111887869 IErMin= 9 ErrMin= 4.13D-08 ErrMax= 4.13D-08 EMaxC= 1.00D-01 BMatC= 3.45D-13 BMatP= 5.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-03 0.699D-02 0.142D-01 0.419D-02-0.330D-01-0.536D-01 Coeff-Com: -0.579D-01 0.113D+00 0.101D+01 Coeff: -0.913D-03 0.699D-02 0.142D-01 0.419D-02-0.330D-01-0.536D-01 Coeff: -0.579D-01 0.113D+00 0.101D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=4.45D-07 DE=-4.83D-12 OVMax= 1.15D-06 Cycle 15 Pass 1 IDiag 1: E= -250.264111887870 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.09D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264111887870 IErMin=10 ErrMin= 3.09D-08 ErrMax= 3.09D-08 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 3.45D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.480D-03 0.316D-02 0.694D-02 0.278D-02-0.887D-02-0.304D-01 Coeff-Com: -0.546D-01-0.273D-01 0.482D+00 0.627D+00 Coeff: -0.480D-03 0.316D-02 0.694D-02 0.278D-02-0.887D-02-0.304D-01 Coeff: -0.546D-01-0.273D-01 0.482D+00 0.627D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=1.25D-07 DE=-8.53D-13 OVMax= 2.02D-07 SCF Done: E(UB+HF-LYP) = -250.264111888 A.U. after 15 cycles Convg = 0.4398D-08 -V/T = 2.0063 S**2 = 0.7576 KE= 2.487064871020D+02 PE=-1.026223657739D+03 EE= 2.989518405468D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Leave Link 502 at Thu Jun 5 22:33:49 2008, MaxMem= 62914560 cpu: 45.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5962. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:33:51 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:33:52 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:34:05 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.40637687D+00 4.34334600D-03 3.69699701D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001678939 -0.001357397 0.000487591 2 6 -0.000976581 -0.000028915 0.000365471 3 6 0.000124949 0.000025994 -0.000547545 4 6 0.001037504 0.000135974 0.000570813 5 6 -0.002498485 0.000697162 -0.000091528 6 7 0.000411138 0.001295245 0.000153214 7 1 -0.000004494 0.000018943 0.000057831 8 1 0.000047175 0.000183624 -0.000357608 9 1 0.000095140 -0.000041804 0.000086797 10 1 -0.000096967 0.000011427 0.000085625 11 1 -0.000025554 -0.000959246 -0.000179437 12 1 0.000176670 0.000223626 -0.000481695 13 1 -0.000136525 -0.000153648 -0.000038104 14 1 0.000193913 -0.000056580 -0.000157690 15 1 -0.000026820 0.000005596 0.000046266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002498485 RMS 0.000630913 Leave Link 716 at Thu Jun 5 22:34:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001408551 RMS 0.000295461 Search for a local minimum. Step number 20 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 20 Trust test= 9.27D-01 RLast= 2.35D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00010 0.00165 0.00325 0.00517 0.01044 Eigenvalues --- 0.01205 0.01483 0.01593 0.01667 0.01721 Eigenvalues --- 0.01904 0.01982 0.02124 0.05236 0.07823 Eigenvalues --- 0.08622 0.13581 0.14607 0.15413 0.15948 Eigenvalues --- 0.15979 0.16007 0.16362 0.20298 0.21709 Eigenvalues --- 0.26133 0.35253 0.35335 0.35356 0.35396 Eigenvalues --- 0.35553 0.38490 0.38520 0.39678 0.41471 Eigenvalues --- 0.43895 0.45743 0.55942 0.791151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.97130964D-05. Quartic linear search produced a step of -0.09533. Iteration 1 RMS(Cart)= 0.02603237 RMS(Int)= 0.00193042 Iteration 2 RMS(Cart)= 0.00165116 RMS(Int)= 0.00009321 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00009311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67521 0.00024 0.00011 -0.00056 -0.00046 2.67475 R2 2.51849 -0.00103 -0.00022 0.00101 0.00076 2.51925 R3 2.05091 0.00016 0.00003 -0.00010 -0.00007 2.05085 R4 5.99451 0.00026 0.00208 0.01783 0.01995 6.01445 R5 2.66524 0.00013 0.00000 0.00028 0.00029 2.66553 R6 2.05084 -0.00004 -0.00001 0.00001 0.00001 2.05085 R7 2.66546 -0.00004 0.00003 0.00016 0.00020 2.66567 R8 2.05253 0.00006 0.00001 -0.00003 -0.00001 2.05252 R9 2.67527 0.00039 0.00006 -0.00003 0.00004 2.67531 R10 2.05093 -0.00005 -0.00001 0.00002 0.00001 2.05094 R11 2.51899 -0.00141 -0.00019 0.00012 -0.00008 2.51890 R12 2.05287 0.00011 0.00002 -0.00012 -0.00010 2.05277 R13 6.34346 0.00025 -0.00114 0.00915 0.00797 6.35144 R14 4.61452 0.00026 0.01133 0.00783 0.01912 4.63363 R15 7.49933 -0.00006 -0.01042 0.02630 0.01591 7.51523 R16 1.41570 0.00014 -0.00011 0.00045 0.00034 1.41605 R17 1.40825 0.00001 0.00000 -0.00004 -0.00004 1.40821 A1 1.99889 0.00062 0.00003 0.00002 0.00005 1.99893 A2 2.17928 -0.00015 -0.00001 0.00079 0.00079 2.18007 A3 2.10487 -0.00047 -0.00002 -0.00085 -0.00089 2.10397 A4 1.30988 -0.00033 -0.00415 0.00346 -0.00069 1.30919 A5 2.07815 -0.00052 -0.00013 0.00007 -0.00006 2.07809 A6 2.06752 0.00039 0.00006 0.00001 0.00006 2.06757 A7 2.13749 0.00013 0.00007 -0.00008 0.00000 2.13749 A8 2.11098 0.00008 0.00009 0.00000 0.00009 2.11107 A9 2.08627 -0.00005 -0.00006 0.00004 -0.00001 2.08625 A10 2.08593 -0.00003 -0.00003 -0.00004 -0.00008 2.08585 A11 2.07941 -0.00057 -0.00013 0.00014 0.00001 2.07942 A12 2.13654 0.00017 0.00008 -0.00018 -0.00010 2.13644 A13 2.06715 0.00041 0.00005 0.00005 0.00011 2.06725 A14 1.99741 0.00071 0.00004 -0.00009 -0.00006 1.99735 A15 2.18365 -0.00041 0.00000 0.00053 0.00056 2.18421 A16 2.10181 -0.00030 -0.00004 -0.00045 -0.00052 2.10130 A17 0.22666 -0.00058 0.00444 -0.00905 -0.00461 0.22205 A18 2.30134 -0.00031 0.00009 -0.00011 0.00000 2.30133 A19 3.04349 0.00036 -0.00368 0.00668 0.00298 3.04647 A20 2.03725 -0.00009 0.00453 -0.00610 -0.00155 2.03571 A21 1.10779 -0.00004 0.00075 0.00121 0.00199 1.10979 A22 1.76758 -0.00004 0.00233 -0.03904 -0.03685 1.73073 A23 1.68550 0.00002 0.00063 0.02389 0.02490 1.71040 A24 1.56043 0.00005 0.00162 -0.00694 -0.00521 1.55522 A25 1.77591 -0.00009 0.00153 0.00333 0.00473 1.78065 A26 3.04777 -0.00004 0.00129 -0.00283 -0.00159 3.04618 A27 3.01120 0.00013 0.00161 -0.00360 -0.00195 3.00925 D1 -0.00257 0.00003 0.00015 0.00250 0.00271 0.00014 D2 -3.13621 -0.00002 0.00010 0.00256 0.00276 -3.13344 D3 3.12040 0.00011 0.00020 -0.00048 -0.00037 3.12002 D4 -0.01324 0.00006 0.00014 -0.00042 -0.00032 -0.01356 D5 1.47921 0.00008 -0.00534 0.16623 0.16065 1.63987 D6 -1.73370 0.00004 -0.00409 0.16354 0.15927 -1.57443 D7 -0.01489 0.00007 -0.00044 -0.00065 -0.00114 -0.01604 D8 -3.05995 -0.00001 -0.00113 -0.00001 -0.00121 -3.06116 D9 -3.13873 -0.00001 -0.00048 0.00217 0.00177 -3.13696 D10 0.09940 -0.00009 -0.00117 0.00282 0.00170 0.10110 D11 -1.60548 -0.00001 -0.00569 0.16327 0.15729 -1.44818 D12 0.00839 -0.00006 0.00003 -0.00209 -0.00210 0.00630 D13 -3.13752 -0.00003 0.00001 -0.00134 -0.00132 -3.13884 D14 -3.14149 -0.00001 0.00009 -0.00215 -0.00216 3.13954 D15 -0.00421 0.00002 0.00007 -0.00140 -0.00138 -0.00559 D16 0.00047 0.00001 -0.00002 -0.00028 -0.00028 0.00019 D17 3.12819 0.00006 -0.00010 0.00083 0.00072 3.12891 D18 -3.13681 -0.00002 0.00000 -0.00103 -0.00105 -3.13786 D19 -0.00909 0.00004 -0.00008 0.00007 -0.00005 -0.00914 D20 -0.01430 0.00006 -0.00019 0.00201 0.00182 -0.01249 D21 3.10037 0.00016 -0.00024 0.00134 0.00099 3.10136 D22 3.14061 0.00001 -0.00010 0.00095 0.00086 3.14146 D23 -0.02790 0.00011 -0.00016 0.00028 0.00003 -0.02787 D24 2.27601 0.00003 -0.00211 0.04761 0.04553 2.32155 D25 -0.85585 0.00001 -0.00216 0.04631 0.04420 -0.81165 D26 0.02346 -0.00011 0.00046 -0.00164 -0.00116 0.02231 D27 3.00821 -0.00002 0.00195 -0.00770 -0.00584 3.00237 D28 -3.09259 -0.00020 0.00051 -0.00102 -0.00039 -3.09299 D29 -0.10785 -0.00011 0.00200 -0.00707 -0.00508 -0.11293 D30 -0.69733 -0.00017 -0.00402 0.05118 0.04712 -0.65021 D31 1.46209 0.00003 -0.00567 0.16205 0.15675 1.61884 D32 1.33137 0.00006 -0.00432 0.15673 0.15266 1.48403 D33 2.18736 0.00009 -0.00215 0.04744 0.04533 2.23270 D34 2.13163 0.00007 -0.00087 0.04141 0.04048 2.17211 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.195088 0.001800 NO RMS Displacement 0.026103 0.001200 NO Predicted change in Energy=-2.753119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:34:16 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006123 0.066731 -0.310472 2 6 0 0.041327 0.078846 1.104455 3 6 0 1.288593 0.009300 1.759518 4 6 0 2.490757 -0.063868 1.025167 5 6 0 2.435400 -0.066774 -0.389458 6 7 0 1.202521 -0.012360 -0.893236 7 1 0 1.324295 0.015460 2.845061 8 1 0 -0.898339 0.096682 -0.909510 9 1 0 -0.898254 0.134003 1.644770 10 1 0 3.463525 -0.106610 1.504533 11 1 0 3.298368 -0.084086 -1.049000 12 1 0 1.018743 0.291204 -3.319436 13 1 0 0.980699 -0.431863 -3.512403 14 1 0 4.592741 -0.210290 -2.962751 15 1 0 5.010452 0.307005 -2.626248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415417 0.000000 3 C 2.435752 1.410538 0.000000 4 C 2.823897 2.454865 1.410611 0.000000 5 C 2.434225 2.825698 2.437017 1.415711 0.000000 6 N 1.333131 2.312458 2.654238 2.311379 1.332946 7 H 3.420174 2.163269 1.086147 2.163086 3.421027 8 H 1.085262 2.222463 3.451669 3.905729 3.378016 9 H 2.155317 1.085262 2.193403 3.450863 3.910453 10 H 3.908698 3.450493 2.192893 1.085310 2.155419 11 H 3.377432 3.907970 3.454806 2.225940 1.086281 12 H 3.182712 4.535554 5.093924 4.600921 3.274116 13 H 3.383897 4.739053 5.299299 4.796377 3.464424 14 H 5.305506 6.110740 5.767620 4.510351 3.361035 15 H 5.519408 6.217911 5.759844 4.451881 3.431302 6 7 8 9 10 6 N 0.000000 7 H 3.740383 0.000000 8 H 2.103751 4.363886 0.000000 9 H 3.297901 2.528730 2.554552 0.000000 10 H 3.297017 2.527493 4.989468 4.370661 0.000000 11 H 2.102850 4.366987 4.202914 4.991552 2.558967 12 H 2.452014 6.178221 3.085578 5.323808 5.422720 13 H 2.661808 6.382437 3.253491 5.517889 5.607126 14 H 3.976891 6.668162 5.870434 7.176268 4.608960 15 H 4.195910 6.603633 6.156723 7.292759 4.430284 11 12 13 14 15 11 H 0.000000 12 H 3.239199 0.000000 13 H 3.400131 0.749339 0.000000 14 H 2.313823 3.626594 3.660336 0.000000 15 H 2.360487 4.051481 4.191671 0.745192 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9692546 3.5086972 2.0653170 Leave Link 202 at Thu Jun 5 22:34:18 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 228.2162628351 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:34:19 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5961. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:34:21 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:34:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7576 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= -250.312106985165 Leave Link 401 at Thu Jun 5 22:34:27 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264062141511 DIIS: error= 6.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264062141511 IErMin= 1 ErrMin= 6.10D-04 ErrMax= 6.10D-04 EMaxC= 1.00D-01 BMatC= 5.94D-05 BMatP= 5.94D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.40D-04 MaxDP=1.59D-03 OVMax= 2.96D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264104230672 Delta-E= -0.000042089161 Rises=F Damp=F DIIS: error= 8.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264104230672 IErMin= 2 ErrMin= 8.77D-05 ErrMax= 8.77D-05 EMaxC= 1.00D-01 BMatC= 9.19D-07 BMatP= 5.94D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.816D-01 0.108D+01 Coeff: -0.816D-01 0.108D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=2.09D-04 DE=-4.21D-05 OVMax= 4.82D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264104870902 Delta-E= -0.000000640230 Rises=F Damp=F DIIS: error= 2.17D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264104870902 IErMin= 3 ErrMin= 2.17D-05 ErrMax= 2.17D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 9.19D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.301D-01 0.325D+00 0.705D+00 Coeff: -0.301D-01 0.325D+00 0.705D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.64D-06 MaxDP=1.06D-04 DE=-6.40D-07 OVMax= 1.62D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -250.264143000612 Delta-E= -0.000038129710 Rises=F Damp=F DIIS: error= 2.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264143000612 IErMin= 1 ErrMin= 2.45D-05 ErrMax= 2.45D-05 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.64D-06 MaxDP=1.06D-04 DE=-3.81D-05 OVMax= 2.48D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264142959486 Delta-E= 0.000000041126 Rises=F Damp=F DIIS: error= 3.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -250.264143000612 IErMin= 1 ErrMin= 2.45D-05 ErrMax= 3.79D-05 EMaxC= 1.00D-01 BMatC= 4.45D-07 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.599D+00 0.401D+00 Coeff: 0.599D+00 0.401D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.67D-06 MaxDP=1.14D-04 DE= 4.11D-08 OVMax= 1.81D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264143087819 Delta-E= -0.000000128333 Rises=F Damp=F DIIS: error= 8.27D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264143087819 IErMin= 3 ErrMin= 8.27D-06 ErrMax= 8.27D-06 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 2.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.212D-01 0.159D+00 0.820D+00 Coeff: 0.212D-01 0.159D+00 0.820D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.56D-06 MaxDP=2.79D-05 DE=-1.28D-07 OVMax= 5.58D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264143092010 Delta-E= -0.000000004191 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264143092010 IErMin= 4 ErrMin= 4.07D-06 ErrMax= 4.07D-06 EMaxC= 1.00D-01 BMatC= 5.57D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-01 0.729D-01 0.522D+00 0.433D+00 Coeff: -0.274D-01 0.729D-01 0.522D+00 0.433D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=5.91D-07 MaxDP=1.43D-05 DE=-4.19D-09 OVMax= 1.90D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264143093711 Delta-E= -0.000000001701 Rises=F Damp=F DIIS: error= 8.58D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264143093711 IErMin= 5 ErrMin= 8.58D-07 ErrMax= 8.58D-07 EMaxC= 1.00D-01 BMatC= 5.29D-11 BMatP= 5.57D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.613D-02 0.684D-02 0.664D-01 0.842D-01 0.849D+00 Coeff: -0.613D-02 0.684D-02 0.664D-01 0.842D-01 0.849D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.05D-07 MaxDP=4.46D-06 DE=-1.70D-09 OVMax= 1.25D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264143093776 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 6.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264143093776 IErMin= 6 ErrMin= 6.18D-07 ErrMax= 6.18D-07 EMaxC= 1.00D-01 BMatC= 6.51D-11 BMatP= 5.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-02-0.180D-01-0.117D+00-0.748D-01 0.651D+00 0.554D+00 Coeff: 0.456D-02-0.180D-01-0.117D+00-0.748D-01 0.651D+00 0.554D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=3.06D-06 DE=-6.51D-11 OVMax= 8.27D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264143093824 Delta-E= -0.000000000048 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264143093824 IErMin= 7 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D-01 BMatC= 6.24D-12 BMatP= 5.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-02-0.717D-02-0.547D-01-0.510D-01-0.648D-01 0.190D+00 Coeff-Com: 0.984D+00 Coeff: 0.294D-02-0.717D-02-0.547D-01-0.510D-01-0.648D-01 0.190D+00 Coeff: 0.984D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.10D-07 MaxDP=2.73D-06 DE=-4.79D-11 OVMax= 6.82D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264143093838 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.24D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264143093838 IErMin= 8 ErrMin= 1.24D-07 ErrMax= 1.24D-07 EMaxC= 1.00D-01 BMatC= 3.14D-12 BMatP= 6.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-02-0.140D-02-0.147D-01-0.198D-01-0.178D+00 0.185D-01 Coeff-Com: 0.627D+00 0.567D+00 Coeff: 0.112D-02-0.140D-02-0.147D-01-0.198D-01-0.178D+00 0.185D-01 Coeff: 0.627D+00 0.567D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=1.00D-06 DE=-1.38D-11 OVMax= 2.50D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264143093841 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.86D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264143093841 IErMin= 9 ErrMin= 3.86D-08 ErrMax= 3.86D-08 EMaxC= 1.00D-01 BMatC= 1.66D-13 BMatP= 3.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.531D-03 0.157D-02 0.116D-01 0.102D-01-0.205D-01-0.448D-01 Coeff-Com: -0.120D+00 0.942D-01 0.107D+01 Coeff: -0.531D-03 0.157D-02 0.116D-01 0.102D-01-0.205D-01-0.448D-01 Coeff: -0.120D+00 0.942D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.91D-08 MaxDP=5.32D-07 DE=-3.35D-12 OVMax= 1.39D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264143093840 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.17D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.264143093841 IErMin=10 ErrMin= 1.17D-08 ErrMax= 1.17D-08 EMaxC= 1.00D-01 BMatC= 1.91D-14 BMatP= 1.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.256D-03 0.244D-02 0.267D-02 0.135D-01-0.117D-01 Coeff-Com: -0.564D-01-0.467D-01 0.126D+00 0.970D+00 Coeff: -0.154D-03 0.256D-03 0.244D-02 0.267D-02 0.135D-01-0.117D-01 Coeff: -0.564D-01-0.467D-01 0.126D+00 0.970D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.04D-09 MaxDP=1.01D-07 DE= 9.09D-13 OVMax= 2.70D-07 SCF Done: E(UB+HF-LYP) = -250.264143094 A.U. after 13 cycles Convg = 0.4041D-08 -V/T = 2.0063 S**2 = 0.7576 KE= 2.487049780454D+02 PE=-1.026048605797D+03 EE= 2.988632218228D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Leave Link 502 at Thu Jun 5 22:34:50 2008, MaxMem= 62914560 cpu: 42.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5961. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:34:51 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:34:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:34:59 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.40922087D+00 1.13286841D-03 3.76488466D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001969294 -0.001630046 0.000048363 2 6 -0.000835950 0.000068776 0.000520576 3 6 0.000139104 -0.000036762 -0.000654423 4 6 0.000923847 0.000063410 0.000700801 5 6 -0.002605448 0.000814633 -0.000276423 6 7 0.000075824 0.001349451 0.000419649 7 1 -0.000002132 0.000019623 0.000066092 8 1 0.000000557 0.000263586 -0.000315007 9 1 0.000097443 0.000025883 0.000084845 10 1 -0.000087693 0.000014795 0.000064186 11 1 0.000104929 -0.000974952 -0.000168245 12 1 0.000086293 0.000010997 -0.000471725 13 1 -0.000017613 0.000057063 0.000083147 14 1 0.000169435 -0.000073311 -0.000154030 15 1 -0.000017891 0.000026852 0.000052193 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605448 RMS 0.000672240 Leave Link 716 at Thu Jun 5 22:35:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001440121 RMS 0.000311702 Search for a local minimum. Step number 21 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 Trust test= 1.13D+00 RLast= 3.70D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00020 0.00147 0.00278 0.00360 0.01033 Eigenvalues --- 0.01178 0.01446 0.01586 0.01631 0.01703 Eigenvalues --- 0.01910 0.01981 0.02119 0.05208 0.07713 Eigenvalues --- 0.08536 0.13526 0.14557 0.15434 0.15928 Eigenvalues --- 0.15973 0.16007 0.16320 0.20246 0.21708 Eigenvalues --- 0.25345 0.35252 0.35340 0.35356 0.35394 Eigenvalues --- 0.35553 0.38490 0.38614 0.39673 0.41176 Eigenvalues --- 0.43846 0.45739 0.55961 0.742281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.87681665D-05. Quartic linear search produced a step of 0.44182. Iteration 1 RMS(Cart)= 0.02574637 RMS(Int)= 0.00255110 Iteration 2 RMS(Cart)= 0.00139306 RMS(Int)= 0.00032336 Iteration 3 RMS(Cart)= 0.00003257 RMS(Int)= 0.00032272 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00032272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67475 0.00037 -0.00020 -0.00065 -0.00086 2.67389 R2 2.51925 -0.00134 0.00034 0.00045 0.00087 2.52012 R3 2.05085 0.00018 -0.00003 0.00012 0.00009 2.05094 R4 6.01445 0.00016 0.00881 0.03355 0.04225 6.05670 R5 2.66553 0.00003 0.00013 0.00037 0.00050 2.66603 R6 2.05085 -0.00004 0.00000 -0.00004 -0.00004 2.05081 R7 2.66567 -0.00019 0.00009 -0.00023 -0.00014 2.66553 R8 2.05252 0.00007 -0.00001 0.00004 0.00003 2.05255 R9 2.67531 0.00043 0.00002 0.00018 0.00020 2.67551 R10 2.05094 -0.00005 0.00000 -0.00006 -0.00006 2.05088 R11 2.51890 -0.00144 -0.00004 -0.00073 -0.00079 2.51811 R12 2.05277 0.00020 -0.00004 0.00019 0.00015 2.05292 R13 6.35144 0.00020 0.00352 0.03651 0.03998 6.39141 R14 4.63363 0.00022 0.00845 -0.02269 -0.01413 4.61950 R15 7.51523 -0.00003 0.00703 0.09668 0.10377 7.61900 R16 1.41605 -0.00008 0.00015 0.00030 0.00045 1.41649 R17 1.40821 0.00003 -0.00002 0.00002 0.00000 1.40821 A1 1.99893 0.00059 0.00002 0.00062 0.00069 1.99962 A2 2.18007 -0.00016 0.00035 0.00056 0.00093 2.18100 A3 2.10397 -0.00042 -0.00040 -0.00109 -0.00157 2.10241 A4 1.30919 -0.00026 -0.00030 0.02212 0.02190 1.33109 A5 2.07809 -0.00050 -0.00003 -0.00022 -0.00025 2.07785 A6 2.06757 0.00037 0.00003 0.00052 0.00053 2.06810 A7 2.13749 0.00012 0.00000 -0.00029 -0.00027 2.13722 A8 2.11107 0.00005 0.00004 0.00017 0.00019 2.11126 A9 2.08625 -0.00003 -0.00001 -0.00012 -0.00012 2.08614 A10 2.08585 -0.00002 -0.00003 -0.00004 -0.00007 2.08578 A11 2.07942 -0.00058 0.00000 -0.00048 -0.00049 2.07893 A12 2.13644 0.00019 -0.00004 0.00009 0.00004 2.13649 A13 2.06725 0.00039 0.00005 0.00043 0.00048 2.06774 A14 1.99735 0.00071 -0.00003 0.00089 0.00093 1.99828 A15 2.18421 -0.00048 0.00025 -0.00090 -0.00061 2.18360 A16 2.10130 -0.00023 -0.00023 0.00017 -0.00020 2.10110 A17 0.22205 -0.00055 -0.00204 -0.03150 -0.03397 0.18808 A18 2.30133 -0.00027 0.00000 -0.00084 -0.00097 2.30036 A19 3.04647 0.00036 0.00132 0.02434 0.02591 3.07238 A20 2.03571 -0.00021 -0.00068 -0.02942 -0.03032 2.00538 A21 1.10979 -0.00013 0.00088 -0.00531 -0.00436 1.10543 A22 1.73073 -0.00004 -0.01628 -0.01342 -0.02913 1.70160 A23 1.71040 -0.00002 0.01100 -0.00819 0.00254 1.71294 A24 1.55522 0.00005 -0.00230 -0.00805 -0.01017 1.54505 A25 1.78065 -0.00009 0.00209 -0.01298 -0.01105 1.76959 A26 3.04618 -0.00009 -0.00070 -0.00719 -0.00787 3.03831 A27 3.00925 0.00012 -0.00086 0.00816 0.00815 3.01740 D1 0.00014 -0.00003 0.00120 0.00001 0.00143 0.00157 D2 -3.13344 -0.00006 0.00122 -0.00194 -0.00036 -3.13380 D3 3.12002 0.00011 -0.00016 0.00491 0.00449 3.12451 D4 -0.01356 0.00008 -0.00014 0.00295 0.00270 -0.01086 D5 1.63987 0.00002 0.07098 0.01881 0.08949 1.72936 D6 -1.57443 -0.00003 0.07037 0.01029 0.08037 -1.49406 D7 -0.01604 0.00009 -0.00051 0.00655 0.00526 -0.01078 D8 -3.06116 0.00002 -0.00054 -0.03226 -0.03314 -3.09430 D9 -3.13696 -0.00005 0.00078 0.00187 0.00232 -3.13464 D10 0.10110 -0.00012 0.00075 -0.03694 -0.03608 0.06503 D11 -1.44818 -0.00006 0.06950 0.01475 0.08404 -1.36414 D12 0.00630 -0.00001 -0.00093 -0.00267 -0.00339 0.00290 D13 -3.13884 -0.00001 -0.00059 -0.00115 -0.00174 -3.14059 D14 3.13954 0.00002 -0.00095 -0.00063 -0.00152 3.13802 D15 -0.00559 0.00002 -0.00061 0.00089 0.00013 -0.00547 D16 0.00019 0.00002 -0.00012 -0.00001 -0.00035 -0.00016 D17 3.12891 0.00005 0.00032 0.00413 0.00406 3.13297 D18 -3.13786 0.00001 -0.00046 -0.00154 -0.00199 -3.13985 D19 -0.00914 0.00004 -0.00002 0.00261 0.00241 -0.00673 D20 -0.01249 0.00002 0.00080 0.00509 0.00568 -0.00681 D21 3.10136 0.00015 0.00044 0.01193 0.01148 3.11284 D22 3.14146 -0.00001 0.00038 0.00111 0.00145 -3.14027 D23 -0.02787 0.00012 0.00001 0.00796 0.00725 -0.02062 D24 2.32155 0.00000 0.02012 0.00470 0.02456 2.34610 D25 -0.81165 0.00001 0.01953 -0.00044 0.01928 -0.79236 D26 0.02231 -0.00008 -0.00051 -0.00915 -0.00887 0.01343 D27 3.00237 0.00001 -0.00258 -0.01041 -0.01334 2.98902 D28 -3.09299 -0.00020 -0.00017 -0.01561 -0.01436 -3.10735 D29 -0.11293 -0.00011 -0.00224 -0.01688 -0.01883 -0.13176 D30 -0.65021 -0.00017 0.02082 -0.01182 0.00899 -0.64122 D31 1.61884 0.00002 0.06925 0.01730 0.08692 1.70576 D32 1.48403 0.00006 0.06745 0.01160 0.07966 1.56369 D33 2.23270 0.00010 0.02003 0.03809 0.05835 2.29104 D34 2.17211 0.00008 0.01789 -0.00737 0.01039 2.18251 Item Value Threshold Converged? Maximum Force 0.001440 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.098602 0.001800 NO RMS Displacement 0.027005 0.001200 NO Predicted change in Energy=-3.239464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:35:02 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011891 0.056960 -0.300929 2 6 0 0.038801 0.072597 1.113037 3 6 0 1.294145 0.014806 1.754240 4 6 0 2.488386 -0.054230 1.006819 5 6 0 2.416446 -0.065375 -0.407126 6 7 0 1.178524 -0.015350 -0.897711 7 1 0 1.341994 0.025381 2.839298 8 1 0 -0.922483 0.082049 -0.890918 9 1 0 -0.894801 0.122944 1.664040 10 1 0 3.466566 -0.091671 1.475424 11 1 0 3.272009 -0.090649 -1.076116 12 1 0 1.042492 0.303484 -3.317543 13 1 0 0.945705 -0.413431 -3.513833 14 1 0 4.644919 -0.216756 -2.946851 15 1 0 5.056141 0.292622 -2.590842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414961 0.000000 3 C 2.435410 1.410804 0.000000 4 C 2.823818 2.455165 1.410537 0.000000 5 C 2.433734 2.825443 2.436696 1.415817 0.000000 6 N 1.333591 2.312966 2.654641 2.311814 1.332526 7 H 3.419799 2.163451 1.086165 2.162992 3.420811 8 H 1.085309 2.222609 3.451785 3.905637 3.377015 9 H 2.155223 1.085242 2.193471 3.450983 3.910184 10 H 3.908604 3.450780 2.192827 1.085279 2.155792 11 H 3.377381 3.908028 3.454560 2.225761 1.086359 12 H 3.205068 4.548708 5.086221 4.573694 3.239496 13 H 3.385412 4.739898 5.296923 4.790113 3.454831 14 H 5.362994 6.146767 5.777678 4.506501 3.382191 15 H 5.566344 6.240259 5.754088 4.433603 3.444528 6 7 8 9 10 6 N 0.000000 7 H 3.740805 0.000000 8 H 2.103274 4.364124 0.000000 9 H 3.298540 2.528637 2.555435 0.000000 10 H 3.297383 2.527382 4.989339 4.370716 0.000000 11 H 2.102422 4.366795 4.202129 4.991631 2.558948 12 H 2.444534 6.170392 3.130282 5.348071 5.385613 13 H 2.656458 6.380587 3.258114 5.521370 5.599193 14 H 4.031802 6.666893 5.942399 7.215553 4.578283 15 H 4.242341 6.584279 6.219166 7.317549 4.382802 11 12 13 14 15 11 H 0.000000 12 H 3.185919 0.000000 13 H 3.385017 0.749576 0.000000 14 H 2.323883 3.658626 3.747577 0.000000 15 H 2.371585 4.078921 4.271546 0.745193 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9624321 3.5033665 2.0617847 Leave Link 202 at Thu Jun 5 22:35:04 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 228.1787918784 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:35:05 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:35:07 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:35:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7576 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= -250.311734691590 Leave Link 401 at Thu Jun 5 22:35:17 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.263837133658 DIIS: error= 1.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263837133658 IErMin= 1 ErrMin= 1.55D-03 ErrMax= 1.55D-03 EMaxC= 1.00D-01 BMatC= 5.98D-04 BMatP= 5.98D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 GapD= 0.104 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=3.34D-04 MaxDP=2.97D-03 OVMax= 4.81D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264153543773 Delta-E= -0.000316410116 Rises=F Damp=F DIIS: error= 1.54D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264153543773 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 1.54D-04 EMaxC= 1.00D-01 BMatC= 7.17D-06 BMatP= 5.98D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03 Coeff-Com: -0.697D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.696D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=6.17D-05 MaxDP=7.41D-04 DE=-3.16D-04 OVMax= 2.01D-03 Cycle 3 Pass 0 IDiag 1: E= -250.264154778231 Delta-E= -0.000001234457 Rises=F Damp=F DIIS: error= 2.72D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264154778231 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 2.72D-04 EMaxC= 1.00D-01 BMatC= 1.18D-05 BMatP= 7.17D-06 IDIUse=3 WtCom= 3.78D-01 WtEn= 6.22D-01 Coeff-Com: -0.513D-01 0.680D+00 0.372D+00 Coeff-En: 0.000D+00 0.360D+00 0.640D+00 Coeff: -0.194D-01 0.481D+00 0.539D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.36D-05 MaxDP=7.74D-04 DE=-1.23D-06 OVMax= 1.60D-03 Cycle 4 Pass 0 IDiag 1: E= -250.264157089952 Delta-E= -0.000002311721 Rises=F Damp=F DIIS: error= 1.79D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264157089952 IErMin= 2 ErrMin= 1.54D-04 ErrMax= 1.79D-04 EMaxC= 1.00D-01 BMatC= 4.93D-06 BMatP= 7.17D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03 Coeff-Com: 0.444D-02-0.955D-01 0.402D+00 0.689D+00 Coeff-En: 0.000D+00 0.000D+00 0.328D+00 0.672D+00 Coeff: 0.443D-02-0.953D-01 0.401D+00 0.689D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.96D-05 MaxDP=2.82D-04 DE=-2.31D-06 OVMax= 8.03D-04 Cycle 5 Pass 0 IDiag 1: E= -250.264158799348 Delta-E= -0.000001709396 Rises=F Damp=F DIIS: error= 1.97D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264158799348 IErMin= 5 ErrMin= 1.97D-05 ErrMax= 1.97D-05 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 4.93D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-02-0.676D-01 0.677D-01 0.160D+00 0.836D+00 Coeff: 0.436D-02-0.676D-01 0.677D-01 0.160D+00 0.836D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=1.09D-04 DE=-1.71D-06 OVMax= 2.76D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.264188868723 Delta-E= -0.000030069375 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264188868723 IErMin= 1 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 9.20D-08 BMatP= 9.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.79D-06 MaxDP=1.09D-04 DE=-3.01D-05 OVMax= 1.86D-04 Cycle 7 Pass 1 IDiag 1: E= -250.264188917375 Delta-E= -0.000000048652 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264188917375 IErMin= 2 ErrMin= 1.12D-05 ErrMax= 1.12D-05 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 9.20D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D+00 0.677D+00 Coeff: 0.323D+00 0.677D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.84D-06 MaxDP=6.77D-05 DE=-4.87D-08 OVMax= 1.06D-04 Cycle 8 Pass 1 IDiag 1: E= -250.264188922641 Delta-E= -0.000000005267 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264188922641 IErMin= 3 ErrMin= 1.07D-05 ErrMax= 1.07D-05 EMaxC= 1.00D-01 BMatC= 2.67D-08 BMatP= 3.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-01 0.465D+00 0.569D+00 Coeff: -0.347D-01 0.465D+00 0.569D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=3.01D-05 DE=-5.27D-09 OVMax= 6.83D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264188931731 Delta-E= -0.000000009089 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264188931731 IErMin= 4 ErrMin= 2.74D-06 ErrMax= 2.74D-06 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 2.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-01 0.268D+00 0.356D+00 0.409D+00 Coeff: -0.335D-01 0.268D+00 0.356D+00 0.409D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=4.21D-07 MaxDP=8.58D-06 DE=-9.09D-09 OVMax= 1.98D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264188932627 Delta-E= -0.000000000897 Rises=F Damp=F DIIS: error= 1.96D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264188932627 IErMin= 5 ErrMin= 1.96D-06 ErrMax= 1.96D-06 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-01-0.186D+00-0.224D+00 0.365D-01 0.136D+01 Coeff: 0.123D-01-0.186D+00-0.224D+00 0.365D-01 0.136D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=7.72D-07 MaxDP=2.22D-05 DE=-8.97D-10 OVMax= 5.37D-05 Cycle 11 Pass 1 IDiag 1: E= -250.264188933271 Delta-E= -0.000000000643 Rises=F Damp=F DIIS: error= 5.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264188933271 IErMin= 6 ErrMin= 5.96D-07 ErrMax= 5.96D-07 EMaxC= 1.00D-01 BMatC= 4.82D-11 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-01-0.140D+00-0.173D+00-0.483D-01 0.588D+00 0.761D+00 Coeff: 0.117D-01-0.140D+00-0.173D+00-0.483D-01 0.588D+00 0.761D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=8.10D-06 DE=-6.43D-10 OVMax= 1.97D-05 Cycle 12 Pass 1 IDiag 1: E= -250.264188933348 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264188933348 IErMin= 7 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 4.82D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.396D-02-0.397D-01-0.491D-01-0.263D-01 0.439D-01 0.432D+00 Coeff-Com: 0.635D+00 Coeff: 0.396D-02-0.397D-01-0.491D-01-0.263D-01 0.439D-01 0.432D+00 Coeff: 0.635D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=8.09D-08 MaxDP=2.35D-06 DE=-7.75D-11 OVMax= 5.78D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264188933357 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 7.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264188933357 IErMin= 8 ErrMin= 7.97D-08 ErrMax= 7.97D-08 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.732D-03-0.434D-02-0.575D-02-0.718D-02-0.488D-01 0.141D+00 Coeff-Com: 0.327D+00 0.597D+00 Coeff: 0.732D-03-0.434D-02-0.575D-02-0.718D-02-0.488D-01 0.141D+00 Coeff: 0.327D+00 0.597D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=4.97D-07 DE=-8.58D-12 OVMax= 1.30D-06 Cycle 14 Pass 1 IDiag 1: E= -250.264188933357 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 4.37D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264188933357 IErMin= 9 ErrMin= 4.37D-08 ErrMax= 4.37D-08 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 1.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-03 0.385D-02 0.427D-02-0.316D-03-0.331D-01 0.105D-01 Coeff-Com: 0.758D-01 0.324D+00 0.616D+00 Coeff: -0.223D-03 0.385D-02 0.427D-02-0.316D-03-0.331D-01 0.105D-01 Coeff: 0.758D-01 0.324D+00 0.616D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=9.35D-09 MaxDP=1.80D-07 DE=-1.71D-13 OVMax= 4.75D-07 SCF Done: E(UB+HF-LYP) = -250.264188933 A.U. after 14 cycles Convg = 0.9354D-08 -V/T = 2.0063 S**2 = 0.7576 KE= 2.487046045319D+02 PE=-1.025975301170D+03 EE= 2.988277158264D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Leave Link 502 at Thu Jun 5 22:35:40 2008, MaxMem= 62914560 cpu: 42.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:35:41 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:35:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:35:49 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.38835182D+00-4.24076106D-03 3.66167674D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002041866 -0.001425285 -0.000577654 2 6 -0.000595588 0.000110137 0.000734531 3 6 0.000048317 -0.000043938 -0.000630464 4 6 0.000733601 -0.000054101 0.000616654 5 6 -0.002041105 0.000783488 -0.000295343 6 7 -0.000381666 0.000939623 0.000757700 7 1 -0.000007978 0.000007754 0.000059180 8 1 -0.000056292 0.000289341 -0.000212768 9 1 0.000078319 0.000074092 0.000057758 10 1 -0.000065456 0.000003564 0.000037923 11 1 0.000144151 -0.000684564 -0.000102483 12 1 -0.000041861 -0.000079871 -0.000482188 13 1 0.000052670 0.000132520 0.000088311 14 1 0.000133720 -0.000086411 -0.000128134 15 1 -0.000042697 0.000033648 0.000076978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002041866 RMS 0.000600176 Leave Link 716 at Thu Jun 5 22:35:50 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001461920 RMS 0.000278181 Search for a local minimum. Step number 22 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 Trust test= 1.42D+00 RLast= 2.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00141 0.00189 0.00327 0.01052 Eigenvalues --- 0.01124 0.01427 0.01582 0.01611 0.01698 Eigenvalues --- 0.01920 0.01981 0.02144 0.05282 0.07704 Eigenvalues --- 0.08695 0.13504 0.14547 0.15479 0.15933 Eigenvalues --- 0.15962 0.16007 0.16354 0.20387 0.21701 Eigenvalues --- 0.24802 0.35252 0.35342 0.35356 0.35393 Eigenvalues --- 0.35535 0.38490 0.38694 0.39704 0.41022 Eigenvalues --- 0.43867 0.45723 0.56112 0.672831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.41775981D-05. Quartic linear search produced a step of 0.77173. Iteration 1 RMS(Cart)= 0.01709986 RMS(Int)= 0.00166206 Iteration 2 RMS(Cart)= 0.00084107 RMS(Int)= 0.00051365 Iteration 3 RMS(Cart)= 0.00001592 RMS(Int)= 0.00051360 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00051360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67389 0.00053 -0.00066 0.00073 0.00007 2.67396 R2 2.52012 -0.00146 0.00067 -0.00168 -0.00092 2.51920 R3 2.05094 0.00017 0.00007 0.00035 0.00041 2.05135 R4 6.05670 -0.00001 0.03260 0.04693 0.07937 6.13608 R5 2.66603 -0.00009 0.00039 0.00017 0.00059 2.66663 R6 2.05081 -0.00003 -0.00003 -0.00007 -0.00010 2.05071 R7 2.66553 -0.00019 -0.00011 0.00000 -0.00007 2.66546 R8 2.05255 0.00006 0.00003 0.00014 0.00016 2.05271 R9 2.67551 0.00036 0.00016 0.00073 0.00088 2.67639 R10 2.05088 -0.00004 -0.00005 -0.00009 -0.00014 2.05074 R11 2.51811 -0.00107 -0.00061 -0.00161 -0.00232 2.51579 R12 2.05292 0.00019 0.00011 0.00035 0.00046 2.05338 R13 6.39141 0.00013 0.03085 0.01672 0.04751 6.43893 R14 4.61950 0.00039 -0.01091 0.07751 0.06674 4.68625 R15 7.61900 -0.00003 0.08008 -0.00724 0.07291 7.69191 R16 1.41649 -0.00016 0.00035 -0.00084 -0.00050 1.41600 R17 1.40821 0.00004 0.00000 0.00000 0.00000 1.40821 A1 1.99962 0.00047 0.00053 0.00014 0.00066 2.00029 A2 2.18100 -0.00020 0.00071 0.00038 0.00115 2.18215 A3 2.10241 -0.00027 -0.00121 -0.00045 -0.00173 2.10068 A4 1.33109 -0.00021 0.01690 -0.01626 0.00076 1.33185 A5 2.07785 -0.00042 -0.00019 -0.00099 -0.00118 2.07666 A6 2.06810 0.00030 0.00041 0.00063 0.00101 2.06911 A7 2.13722 0.00012 -0.00021 0.00037 0.00018 2.13740 A8 2.11126 0.00004 0.00015 0.00089 0.00103 2.11230 A9 2.08614 -0.00003 -0.00009 -0.00054 -0.00063 2.08550 A10 2.08578 -0.00001 -0.00005 -0.00035 -0.00040 2.08538 A11 2.07893 -0.00048 -0.00038 -0.00121 -0.00162 2.07731 A12 2.13649 0.00018 0.00003 0.00066 0.00070 2.13719 A13 2.06774 0.00031 0.00037 0.00056 0.00095 2.06868 A14 1.99828 0.00057 0.00072 0.00039 0.00115 1.99943 A15 2.18360 -0.00044 -0.00047 -0.00063 -0.00095 2.18265 A16 2.10110 -0.00013 -0.00015 0.00034 -0.00008 2.10102 A17 0.18808 -0.00040 -0.02621 0.01095 -0.01567 0.17241 A18 2.30036 -0.00018 -0.00075 0.00079 0.00001 2.30037 A19 3.07238 0.00027 0.02000 -0.01040 0.00968 3.08206 A20 2.00538 -0.00020 -0.02340 0.01383 -0.00981 1.99557 A21 1.10543 -0.00011 -0.00336 0.00306 -0.00021 1.10522 A22 1.70160 -0.00001 -0.02248 0.00254 -0.01910 1.68249 A23 1.71294 -0.00001 0.00196 0.00173 0.00311 1.71605 A24 1.54505 0.00001 -0.00785 0.00518 -0.00254 1.54251 A25 1.76959 -0.00010 -0.00853 0.00314 -0.00544 1.76415 A26 3.03831 -0.00010 -0.00607 0.00378 -0.00228 3.03603 A27 3.01740 0.00006 0.00629 0.01935 0.02698 3.04439 D1 0.00157 -0.00006 0.00110 -0.00126 0.00020 0.00177 D2 -3.13380 -0.00008 -0.00028 -0.00191 -0.00166 -3.13546 D3 3.12451 0.00010 0.00346 0.00300 0.00614 3.13065 D4 -0.01086 0.00008 0.00208 0.00236 0.00428 -0.00658 D5 1.72936 -0.00002 0.06907 -0.01058 0.05814 1.78750 D6 -1.49406 -0.00005 0.06202 -0.00639 0.05532 -1.43875 D7 -0.01078 0.00005 0.00406 0.00161 0.00434 -0.00644 D8 -3.09430 0.00005 -0.02557 -0.03418 -0.06026 3.12863 D9 -3.13464 -0.00010 0.00179 -0.00246 -0.00133 -3.13597 D10 0.06503 -0.00010 -0.02784 -0.03825 -0.06593 -0.00090 D11 -1.36414 -0.00008 0.06486 -0.01397 0.05086 -1.31328 D12 0.00290 0.00003 -0.00262 0.00046 -0.00178 0.00112 D13 -3.14059 0.00002 -0.00135 0.00022 -0.00116 3.14143 D14 3.13802 0.00005 -0.00118 0.00113 0.00015 3.13817 D15 -0.00547 0.00003 0.00010 0.00089 0.00077 -0.00470 D16 -0.00016 0.00002 -0.00027 0.00028 -0.00036 -0.00052 D17 3.13297 0.00002 0.00313 0.00102 0.00345 3.13642 D18 -3.13985 0.00003 -0.00154 0.00052 -0.00098 -3.14083 D19 -0.00673 0.00003 0.00186 0.00126 0.00283 -0.00390 D20 -0.00681 -0.00004 0.00438 -0.00015 0.00388 -0.00292 D21 3.11284 0.00009 0.00886 0.00494 0.01227 3.12510 D22 -3.14027 -0.00004 0.00112 -0.00086 0.00022 -3.14004 D23 -0.02062 0.00010 0.00560 0.00423 0.00861 -0.01202 D24 2.34610 -0.00002 0.01895 -0.01037 0.00817 2.35428 D25 -0.79236 -0.00001 0.01488 -0.01275 0.00239 -0.78998 D26 0.01343 0.00000 -0.00685 -0.00089 -0.00641 0.00702 D27 2.98902 0.00005 -0.01030 0.00958 -0.00121 2.98782 D28 -3.10735 -0.00012 -0.01108 -0.00570 -0.01435 -3.12170 D29 -0.13176 -0.00007 -0.01453 0.00477 -0.00915 -0.14090 D30 -0.64122 -0.00011 0.00694 -0.03623 -0.02931 -0.67053 D31 1.70576 0.00003 0.06708 -0.01155 0.05597 1.76172 D32 1.56369 0.00006 0.06147 -0.00531 0.05670 1.62039 D33 2.29104 0.00007 0.04503 0.01989 0.06522 2.35626 D34 2.18251 0.00008 0.00802 -0.00485 0.00306 2.18556 Item Value Threshold Converged? Maximum Force 0.001462 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.069339 0.001800 NO RMS Displacement 0.017904 0.001200 NO Predicted change in Energy=-3.193897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:35:52 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018198 0.052166 -0.291610 2 6 0 0.037118 0.068682 1.122209 3 6 0 1.295882 0.017150 1.757907 4 6 0 2.487703 -0.048629 1.006414 5 6 0 2.408461 -0.063271 -0.407575 6 7 0 1.169715 -0.014893 -0.892881 7 1 0 1.347940 0.029515 2.842839 8 1 0 -0.930183 0.078035 -0.879813 9 1 0 -0.894196 0.116544 1.677182 10 1 0 3.467799 -0.084393 1.470960 11 1 0 3.261209 -0.097406 -1.080156 12 1 0 1.046059 0.305510 -3.348838 13 1 0 0.909012 -0.404810 -3.544117 14 1 0 4.680966 -0.219947 -2.941564 15 1 0 5.087666 0.289130 -2.579969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414996 0.000000 3 C 2.434862 1.411118 0.000000 4 C 2.823928 2.456123 1.410499 0.000000 5 C 2.432170 2.825052 2.435901 1.416283 0.000000 6 N 1.333102 2.313082 2.653982 2.312045 1.331298 7 H 3.419300 2.163413 1.086250 2.162782 3.420308 8 H 1.085527 2.223477 3.452049 3.905873 3.374837 9 H 2.155843 1.085187 2.193818 3.451732 3.909743 10 H 3.908641 3.451758 2.193143 1.085205 2.156742 11 H 3.376194 3.908038 3.454018 2.225862 1.086604 12 H 3.247071 4.589587 5.120978 4.601301 3.262387 13 H 3.412821 4.770638 5.332840 4.829747 3.493263 14 H 5.401708 6.177611 5.796554 4.519544 3.407334 15 H 5.600231 6.266000 5.767909 4.442525 3.467221 6 7 8 9 10 6 N 0.000000 7 H 3.740232 0.000000 8 H 2.101994 4.364669 0.000000 9 H 3.298822 2.528538 2.557538 0.000000 10 H 3.297539 2.527614 4.989466 4.371488 0.000000 11 H 2.101482 4.366531 4.199844 4.991601 2.559500 12 H 2.479854 6.205173 3.170704 5.390842 5.408078 13 H 2.692407 6.416736 3.273270 5.548453 5.639242 14 H 4.070385 6.680614 5.985366 7.247653 4.578266 15 H 4.276568 6.592404 6.256964 7.344099 4.378757 11 12 13 14 15 11 H 0.000000 12 H 3.196271 0.000000 13 H 3.420297 0.749313 0.000000 14 H 2.344262 3.695203 3.824249 0.000000 15 H 2.394743 4.114124 4.344224 0.745195 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9428032 3.4894763 2.0533455 Leave Link 202 at Thu Jun 5 22:36:02 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 228.0248362346 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:36:03 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:36:05 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:36:06 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7576 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= -250.311780528706 Leave Link 401 at Thu Jun 5 22:36:14 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264133268846 DIIS: error= 5.97D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264133268846 IErMin= 1 ErrMin= 5.97D-04 ErrMax= 5.97D-04 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.97D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.73D-04 MaxDP=1.34D-03 OVMax= 5.70D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264202113061 Delta-E= -0.000068844216 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264202113061 IErMin= 2 ErrMin= 1.56D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 3.80D-06 BMatP= 1.12D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: -0.326D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.326D-01 0.103D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.30D-05 MaxDP=8.18D-04 DE=-6.88D-05 OVMax= 1.90D-03 Cycle 3 Pass 0 IDiag 1: E= -250.264200912816 Delta-E= 0.000001200245 Rises=F Damp=F DIIS: error= 3.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264202113061 IErMin= 2 ErrMin= 1.56D-04 ErrMax= 3.31D-04 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 3.80D-06 IDIUse=3 WtCom= 3.55D-01 WtEn= 6.45D-01 Coeff-Com: -0.563D-01 0.702D+00 0.355D+00 Coeff-En: 0.000D+00 0.633D+00 0.367D+00 Coeff: -0.199D-01 0.657D+00 0.363D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=6.46D-04 DE= 1.20D-06 OVMax= 7.76D-04 Cycle 4 Pass 0 IDiag 1: E= -250.264204330169 Delta-E= -0.000003417353 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264204330169 IErMin= 4 ErrMin= 4.75D-05 ErrMax= 4.75D-05 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 3.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-03-0.566D-01 0.101D+00 0.956D+00 Coeff: -0.384D-03-0.566D-01 0.101D+00 0.956D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=2.36D-04 DE=-3.42D-06 OVMax= 7.54D-04 Cycle 5 Pass 0 IDiag 1: E= -250.264204515108 Delta-E= -0.000000184939 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264204515108 IErMin= 5 ErrMin= 1.99D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 5.46D-08 BMatP= 2.65D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.544D-02-0.104D+00 0.187D-01 0.557D+00 0.523D+00 Coeff: 0.544D-02-0.104D+00 0.187D-01 0.557D+00 0.523D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=8.20D-05 DE=-1.85D-07 OVMax= 2.67D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.264232665569 Delta-E= -0.000028150461 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264232665569 IErMin= 1 ErrMin= 2.26D-05 ErrMax= 2.26D-05 EMaxC= 1.00D-01 BMatC= 8.15D-08 BMatP= 8.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=8.20D-05 DE=-2.82D-05 OVMax= 2.44D-04 Cycle 7 Pass 1 IDiag 1: E= -250.264232715862 Delta-E= -0.000000050292 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264232715862 IErMin= 2 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 8.15D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.234D+00 0.766D+00 Coeff: 0.234D+00 0.766D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.69D-06 MaxDP=5.66D-05 DE=-5.03D-08 OVMax= 1.23D-04 Cycle 8 Pass 1 IDiag 1: E= -250.264232715483 Delta-E= 0.000000000379 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264232715862 IErMin= 2 ErrMin= 1.06D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 3.08D-08 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-01 0.563D+00 0.478D+00 Coeff: -0.408D-01 0.563D+00 0.478D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=3.15D-05 DE= 3.79D-10 OVMax= 7.50D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264232726190 Delta-E= -0.000000010707 Rises=F Damp=F DIIS: error= 3.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264232726190 IErMin= 4 ErrMin= 3.01D-06 ErrMax= 3.01D-06 EMaxC= 1.00D-01 BMatC= 6.00D-10 BMatP= 2.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-01 0.215D+00 0.207D+00 0.604D+00 Coeff: -0.254D-01 0.215D+00 0.207D+00 0.604D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.60D-07 MaxDP=1.08D-05 DE=-1.07D-08 OVMax= 3.30D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264232726781 Delta-E= -0.000000000591 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264232726781 IErMin= 5 ErrMin= 2.15D-06 ErrMax= 2.15D-06 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 6.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.815D-02-0.171D+00-0.133D+00 0.295D+00 0.100D+01 Coeff: 0.815D-02-0.171D+00-0.133D+00 0.295D+00 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.74D-07 MaxDP=1.75D-05 DE=-5.91D-10 OVMax= 5.28D-05 Cycle 11 Pass 1 IDiag 1: E= -250.264232727265 Delta-E= -0.000000000484 Rises=F Damp=F DIIS: error= 8.02D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264232727265 IErMin= 6 ErrMin= 8.02D-07 ErrMax= 8.02D-07 EMaxC= 1.00D-01 BMatC= 5.80D-11 BMatP= 2.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.105D-01-0.145D+00-0.126D+00-0.256D-01 0.545D+00 0.741D+00 Coeff: 0.105D-01-0.145D+00-0.126D+00-0.256D-01 0.545D+00 0.741D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.14D-07 MaxDP=7.93D-06 DE=-4.84D-10 OVMax= 2.37D-05 Cycle 12 Pass 1 IDiag 1: E= -250.264232727346 Delta-E= -0.000000000081 Rises=F Damp=F DIIS: error= 3.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264232727346 IErMin= 7 ErrMin= 3.07D-07 ErrMax= 3.07D-07 EMaxC= 1.00D-01 BMatC= 1.01D-11 BMatP= 5.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.454D-02-0.548D-01-0.502D-01-0.612D-01 0.163D+00 0.394D+00 Coeff-Com: 0.605D+00 Coeff: 0.454D-02-0.548D-01-0.502D-01-0.612D-01 0.163D+00 0.394D+00 Coeff: 0.605D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.76D-08 MaxDP=1.72D-06 DE=-8.10D-11 OVMax= 4.89D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264232727350 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264232727350 IErMin= 8 ErrMin= 1.64D-07 ErrMax= 1.64D-07 EMaxC= 1.00D-01 BMatC= 3.80D-12 BMatP= 1.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.914D-03-0.686D-02-0.776D-02-0.383D-01 0.119D-03 0.105D+00 Coeff-Com: 0.420D+00 0.526D+00 Coeff: 0.914D-03-0.686D-02-0.776D-02-0.383D-01 0.119D-03 0.105D+00 Coeff: 0.420D+00 0.526D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=5.88D-07 DE=-4.15D-12 OVMax= 1.51D-06 Cycle 14 Pass 1 IDiag 1: E= -250.264232727351 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.72D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264232727351 IErMin= 9 ErrMin= 4.72D-08 ErrMax= 4.72D-08 EMaxC= 1.00D-01 BMatC= 1.07D-13 BMatP= 3.80D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-03 0.634D-02 0.584D-02 0.199D-02-0.231D-01-0.353D-01 Coeff-Com: -0.946D-02 0.697D-01 0.984D+00 Coeff: -0.451D-03 0.634D-02 0.584D-02 0.199D-02-0.231D-01-0.353D-01 Coeff: -0.946D-02 0.697D-01 0.984D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.12D-08 MaxDP=3.13D-07 DE=-1.53D-12 OVMax= 7.96D-07 Cycle 15 Pass 1 IDiag 1: E= -250.264232727353 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.48D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264232727353 IErMin=10 ErrMin= 2.48D-08 ErrMax= 2.48D-08 EMaxC= 1.00D-01 BMatC= 5.85D-14 BMatP= 1.07D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.380D-03 0.412D-02 0.408D-02 0.766D-02-0.118D-01-0.340D-01 Coeff-Com: -0.778D-01-0.500D-01 0.517D+00 0.641D+00 Coeff: -0.380D-03 0.412D-02 0.408D-02 0.766D-02-0.118D-01-0.340D-01 Coeff: -0.778D-01-0.500D-01 0.517D+00 0.641D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.39D-09 MaxDP=1.26D-07 DE=-1.88D-12 OVMax= 3.23D-07 SCF Done: E(UB+HF-LYP) = -250.264232727 A.U. after 15 cycles Convg = 0.5391D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487053474221D+02 PE=-1.025657355783D+03 EE= 2.986629393989D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:36:38 2008, MaxMem= 62914560 cpu: 45.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:36:40 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:36:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:36:47 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.37858398D+00-7.29080346D-03 3.91051211D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001323052 -0.000992651 -0.000915278 2 6 -0.000091875 0.000052893 0.000636162 3 6 -0.000063775 0.000025116 -0.000378909 4 6 0.000215622 -0.000079688 0.000309934 5 6 -0.000693578 0.000467758 -0.000280331 6 7 -0.000750254 0.000597669 0.000753721 7 1 -0.000007925 -0.000019871 0.000032903 8 1 -0.000095173 0.000219367 0.000002474 9 1 0.000029282 0.000094270 0.000010676 10 1 -0.000020743 -0.000008738 -0.000003576 11 1 0.000139949 -0.000346492 -0.000015192 12 1 -0.000103395 -0.000106091 -0.000368286 13 1 0.000109734 0.000156689 0.000197651 14 1 0.000088847 -0.000094119 -0.000094810 15 1 -0.000079767 0.000033887 0.000112861 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323052 RMS 0.000395573 Leave Link 716 at Thu Jun 5 22:36:49 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001050639 RMS 0.000165406 Search for a local minimum. Step number 23 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 Trust test= 1.37D+00 RLast= 2.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00034 0.00088 0.00179 0.00319 0.01056 Eigenvalues --- 0.01117 0.01404 0.01571 0.01600 0.01696 Eigenvalues --- 0.01922 0.01982 0.02115 0.05327 0.07643 Eigenvalues --- 0.08796 0.13648 0.14590 0.15513 0.15952 Eigenvalues --- 0.15971 0.16007 0.16408 0.20561 0.21709 Eigenvalues --- 0.24881 0.35251 0.35343 0.35356 0.35391 Eigenvalues --- 0.35515 0.38490 0.38705 0.39731 0.41150 Eigenvalues --- 0.43962 0.45714 0.56677 0.623861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.61962972D-05. Quartic linear search produced a step of 0.65198. Iteration 1 RMS(Cart)= 0.01322974 RMS(Int)= 0.00204634 Iteration 2 RMS(Cart)= 0.00145112 RMS(Int)= 0.00048541 Iteration 3 RMS(Cart)= 0.00002489 RMS(Int)= 0.00048484 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00048484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67396 0.00046 0.00004 0.00054 0.00058 2.67454 R2 2.51920 -0.00105 -0.00060 -0.00089 -0.00145 2.51775 R3 2.05135 0.00008 0.00027 0.00007 0.00034 2.05169 R4 6.13608 -0.00012 0.05175 0.01210 0.06370 6.19977 R5 2.66663 -0.00021 0.00039 -0.00034 0.00011 2.66674 R6 2.05071 -0.00002 -0.00007 -0.00001 -0.00008 2.05063 R7 2.66546 -0.00015 -0.00005 -0.00012 -0.00010 2.66535 R8 2.05271 0.00003 0.00010 0.00002 0.00013 2.05284 R9 2.67639 0.00015 0.00057 0.00006 0.00063 2.67702 R10 2.05074 -0.00002 -0.00009 -0.00002 -0.00011 2.05063 R11 2.51579 -0.00034 -0.00151 0.00012 -0.00152 2.51427 R12 2.05338 0.00013 0.00030 0.00011 0.00042 2.05380 R13 6.43893 -0.00006 0.03098 0.00814 0.03914 6.47807 R14 4.68625 0.00028 0.04352 -0.00119 0.04247 4.72871 R15 7.69191 0.00006 0.04754 0.02561 0.07315 7.76506 R16 1.41600 -0.00022 -0.00032 -0.00032 -0.00064 1.41536 R17 1.40821 0.00003 0.00000 0.00005 0.00005 1.40826 A1 2.00029 0.00019 0.00043 -0.00020 0.00014 2.00042 A2 2.18215 -0.00016 0.00075 -0.00070 0.00012 2.18226 A3 2.10068 -0.00002 -0.00113 0.00094 -0.00020 2.10049 A4 1.33185 -0.00002 0.00049 0.00613 0.00670 1.33855 A5 2.07666 -0.00017 -0.00077 -0.00007 -0.00085 2.07581 A6 2.06911 0.00011 0.00066 0.00001 0.00065 2.06976 A7 2.13740 0.00007 0.00012 0.00007 0.00021 2.13761 A8 2.11230 0.00000 0.00067 0.00006 0.00076 2.11306 A9 2.08550 -0.00001 -0.00041 -0.00010 -0.00052 2.08498 A10 2.08538 0.00001 -0.00026 0.00003 -0.00024 2.08515 A11 2.07731 -0.00019 -0.00106 0.00005 -0.00105 2.07626 A12 2.13719 0.00009 0.00046 0.00009 0.00056 2.13775 A13 2.06868 0.00010 0.00062 -0.00014 0.00049 2.06918 A14 1.99943 0.00020 0.00075 -0.00034 0.00038 1.99981 A15 2.18265 -0.00022 -0.00062 -0.00063 -0.00104 2.18161 A16 2.10102 0.00002 -0.00005 0.00099 0.00072 2.10174 A17 0.17241 -0.00014 -0.01022 -0.00823 -0.01859 0.15381 A18 2.30037 -0.00003 0.00000 0.00050 0.00064 2.30101 A19 3.08206 0.00012 0.00631 0.00637 0.01252 3.09458 A20 1.99557 -0.00018 -0.00640 -0.00812 -0.01469 1.98088 A21 1.10522 -0.00009 -0.00014 -0.00137 -0.00152 1.10370 A22 1.68249 -0.00007 -0.01245 0.00920 -0.00292 1.67958 A23 1.71605 -0.00009 0.00203 -0.01330 -0.01144 1.70460 A24 1.54251 -0.00006 -0.00166 -0.00104 -0.00269 1.53982 A25 1.76415 -0.00010 -0.00355 -0.00649 -0.00997 1.75418 A26 3.03603 -0.00007 -0.00149 -0.00167 -0.00320 3.03284 A27 3.04439 0.00004 0.01759 0.00705 0.02583 3.07022 D1 0.00177 -0.00006 0.00013 -0.00114 -0.00064 0.00114 D2 -3.13546 -0.00006 -0.00108 -0.00274 -0.00331 -3.13877 D3 3.13065 0.00006 0.00400 0.00296 0.00667 3.13732 D4 -0.00658 0.00006 0.00279 0.00136 0.00399 -0.00259 D5 1.78750 -0.00004 0.03791 -0.05880 -0.02120 1.76630 D6 -1.43875 -0.00007 0.03607 -0.06167 -0.02587 -1.46461 D7 -0.00644 0.00002 0.00283 0.00251 0.00402 -0.00242 D8 3.12863 0.00004 -0.03929 -0.01699 -0.05672 3.07191 D9 -3.13597 -0.00009 -0.00087 -0.00137 -0.00292 -3.13889 D10 -0.00090 -0.00006 -0.04299 -0.02087 -0.06365 -0.06456 D11 -1.31328 -0.00009 0.03316 -0.06010 -0.02692 -1.34020 D12 0.00112 0.00004 -0.00116 -0.00034 -0.00113 -0.00002 D13 3.14143 0.00003 -0.00076 0.00090 0.00008 3.14151 D14 3.13817 0.00004 0.00010 0.00132 0.00165 3.13983 D15 -0.00470 0.00004 0.00050 0.00256 0.00286 -0.00183 D16 -0.00052 0.00002 -0.00023 0.00090 0.00026 -0.00026 D17 3.13642 0.00000 0.00225 0.00154 0.00308 3.13950 D18 -3.14083 0.00002 -0.00064 -0.00034 -0.00095 3.14140 D19 -0.00390 0.00001 0.00185 0.00031 0.00187 -0.00203 D20 -0.00292 -0.00005 0.00253 0.00008 0.00231 -0.00061 D21 3.12510 0.00002 0.00800 0.00227 0.00876 3.13386 D22 -3.14004 -0.00004 0.00015 -0.00054 -0.00040 -3.14044 D23 -0.01202 0.00004 0.00561 0.00165 0.00605 -0.00597 D24 2.35428 -0.00004 0.00533 -0.01914 -0.01423 2.34005 D25 -0.78998 -0.00001 0.00156 -0.01913 -0.01735 -0.80732 D26 0.00702 0.00003 -0.00418 -0.00197 -0.00487 0.00215 D27 2.98782 0.00004 -0.00079 0.00032 -0.00094 2.98688 D28 -3.12170 -0.00003 -0.00936 -0.00403 -0.01098 -3.13268 D29 -0.14090 -0.00003 -0.00596 -0.00174 -0.00705 -0.14795 D30 -0.67053 -0.00006 -0.01911 -0.02649 -0.04560 -0.71613 D31 1.76172 0.00003 0.03649 -0.05817 -0.02125 1.74047 D32 1.62039 0.00004 0.03696 -0.05674 -0.01955 1.60084 D33 2.35626 0.00005 0.04252 0.00104 0.04381 2.40007 D34 2.18556 0.00006 0.00200 -0.01739 -0.01545 2.17012 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.055995 0.001800 NO RMS Displacement 0.014684 0.001200 NO Predicted change in Energy=-1.512235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:36:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029910 0.050123 -0.281016 2 6 0 0.034486 0.067360 1.132719 3 6 0 1.297991 0.018394 1.759281 4 6 0 2.484897 -0.046869 1.000105 5 6 0 2.394908 -0.063274 -0.413556 6 7 0 1.153505 -0.014190 -0.889714 7 1 0 1.357360 0.031238 2.843900 8 1 0 -0.945564 0.079972 -0.863635 9 1 0 -0.892818 0.116276 1.694197 10 1 0 3.468150 -0.083486 1.457729 11 1 0 3.243175 -0.104997 -1.091706 12 1 0 1.047945 0.308707 -3.368874 13 1 0 0.926188 -0.405799 -3.557604 14 1 0 4.710597 -0.224070 -2.936098 15 1 0 5.106044 0.293998 -2.574737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415306 0.000000 3 C 2.434572 1.411179 0.000000 4 C 2.823992 2.456654 1.410444 0.000000 5 C 2.431084 2.824823 2.435388 1.416617 0.000000 6 N 1.332336 2.312810 2.653133 2.311945 1.330496 7 H 3.419060 2.163202 1.086318 2.162642 3.420008 8 H 1.085706 2.223980 3.452104 3.906108 3.373699 9 H 2.156491 1.085147 2.193961 3.452150 3.909476 10 H 3.908645 3.452309 2.193377 1.085148 2.157304 11 H 3.375555 3.908128 3.453563 2.225767 1.086824 12 H 3.280778 4.620572 5.142449 4.612943 3.269034 13 H 3.443547 4.797722 5.346722 4.830229 3.487047 14 H 5.440317 6.205338 5.809583 4.525355 3.428045 15 H 5.630156 6.286278 5.775893 4.445908 3.485485 6 7 8 9 10 6 N 0.000000 7 H 3.739451 0.000000 8 H 2.101341 4.364819 0.000000 9 H 3.298644 2.528310 2.558633 0.000000 10 H 3.297404 2.527858 4.989621 4.371941 0.000000 11 H 2.101374 4.366217 4.199020 4.991659 2.559432 12 H 2.502326 6.226659 3.209769 5.425705 5.413622 13 H 2.706042 6.430875 3.316157 5.582361 5.631963 14 H 4.109093 6.687134 6.031559 7.276932 4.568277 15 H 4.307766 6.594187 6.292506 7.364898 4.368750 11 12 13 14 15 11 H 0.000000 12 H 3.189934 0.000000 13 H 3.396993 0.748974 0.000000 14 H 2.359934 3.726415 3.839407 0.000000 15 H 2.414302 4.135098 4.350509 0.745221 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9410391 3.4748205 2.0480657 Leave Link 202 at Thu Jun 5 22:36:52 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9422126456 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:36:53 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:36:56 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:36:57 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.311609312573 Leave Link 401 at Thu Jun 5 22:37:05 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264127486385 DIIS: error= 1.08D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264127486385 IErMin= 1 ErrMin= 1.08D-03 ErrMax= 1.08D-03 EMaxC= 1.00D-01 BMatC= 2.03D-04 BMatP= 2.03D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.98D-04 MaxDP=1.76D-03 OVMax= 3.11D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264228883551 Delta-E= -0.000101397166 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264228883551 IErMin= 2 ErrMin= 1.40D-04 ErrMax= 1.40D-04 EMaxC= 1.00D-01 BMatC= 3.85D-06 BMatP= 2.03D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03 Coeff-Com: -0.487D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.486D-01 0.105D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.49D-05 MaxDP=7.04D-04 DE=-1.01D-04 OVMax= 1.86D-03 Cycle 3 Pass 0 IDiag 1: E= -250.264227830207 Delta-E= 0.000001053344 Rises=F Damp=F DIIS: error= 3.08D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264228883551 IErMin= 2 ErrMin= 1.40D-04 ErrMax= 3.08D-04 EMaxC= 1.00D-01 BMatC= 1.13D-05 BMatP= 3.85D-06 IDIUse=3 WtCom= 3.63D-01 WtEn= 6.37D-01 Coeff-Com: -0.495D-01 0.698D+00 0.352D+00 Coeff-En: 0.000D+00 0.625D+00 0.375D+00 Coeff: -0.180D-01 0.652D+00 0.366D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.64D-05 MaxDP=5.43D-04 DE= 1.05D-06 OVMax= 8.04D-04 Cycle 4 Pass 0 IDiag 1: E= -250.264231015901 Delta-E= -0.000003185694 Rises=F Damp=F DIIS: error= 4.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264231015901 IErMin= 4 ErrMin= 4.81D-05 ErrMax= 4.81D-05 EMaxC= 1.00D-01 BMatC= 2.91D-07 BMatP= 3.85D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-03-0.517D-01 0.114D+00 0.938D+00 Coeff: -0.138D-03-0.517D-01 0.114D+00 0.938D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.83D-06 MaxDP=2.11D-04 DE=-3.19D-06 OVMax= 7.06D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.264254187621 Delta-E= -0.000023171720 Rises=F Damp=F DIIS: error= 2.01D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264254187621 IErMin= 1 ErrMin= 2.01D-05 ErrMax= 2.01D-05 EMaxC= 1.00D-01 BMatC= 1.32D-07 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.83D-06 MaxDP=2.11D-04 DE=-2.32D-05 OVMax= 3.63D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264254202208 Delta-E= -0.000000014587 Rises=F Damp=F DIIS: error= 3.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264254202208 IErMin= 1 ErrMin= 2.01D-05 ErrMax= 3.68D-05 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D+00 0.422D+00 Coeff: 0.578D+00 0.422D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.54D-06 MaxDP=8.52D-05 DE=-1.46D-08 OVMax= 1.59D-04 Cycle 7 Pass 1 IDiag 1: E= -250.264254268922 Delta-E= -0.000000066714 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264254268922 IErMin= 3 ErrMin= 1.21D-05 ErrMax= 1.21D-05 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 1.32D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D-01 0.219D+00 0.762D+00 Coeff: 0.188D-01 0.219D+00 0.762D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=3.86D-05 DE=-6.67D-08 OVMax= 1.30D-04 Cycle 8 Pass 1 IDiag 1: E= -250.264254277138 Delta-E= -0.000000008215 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264254277138 IErMin= 4 ErrMin= 5.28D-06 ErrMax= 5.28D-06 EMaxC= 1.00D-01 BMatC= 6.23D-09 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.416D-01 0.105D+00 0.491D+00 0.446D+00 Coeff: -0.416D-01 0.105D+00 0.491D+00 0.446D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.36D-07 MaxDP=1.52D-05 DE=-8.22D-09 OVMax= 4.91D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264254279541 Delta-E= -0.000000002404 Rises=F Damp=F DIIS: error= 3.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264254279541 IErMin= 5 ErrMin= 3.07D-06 ErrMax= 3.07D-06 EMaxC= 1.00D-01 BMatC= 2.44D-10 BMatP= 6.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-02-0.371D-01-0.136D+00-0.105D-01 0.119D+01 Coeff: -0.166D-02-0.371D-01-0.136D+00-0.105D-01 0.119D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.43D-07 MaxDP=2.47D-05 DE=-2.40D-09 OVMax= 7.99D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264254280508 Delta-E= -0.000000000967 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264254280508 IErMin= 6 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.26D-10 BMatP= 2.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-01-0.534D-01-0.226D+00-0.137D+00 0.655D+00 0.750D+00 Coeff: 0.111D-01-0.534D-01-0.226D+00-0.137D+00 0.655D+00 0.750D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.25D-07 MaxDP=1.35D-05 DE=-9.67D-10 OVMax= 4.36D-05 Cycle 11 Pass 1 IDiag 1: E= -250.264254280721 Delta-E= -0.000000000213 Rises=F Damp=F DIIS: error= 5.38D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264254280721 IErMin= 7 ErrMin= 5.38D-07 ErrMax= 5.38D-07 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 1.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.718D-02-0.281D-01-0.121D+00-0.812D-01 0.215D+00 0.483D+00 Coeff-Com: 0.525D+00 Coeff: 0.718D-02-0.281D-01-0.121D+00-0.812D-01 0.215D+00 0.483D+00 Coeff: 0.525D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=3.17D-06 DE=-2.13D-10 OVMax= 1.01D-05 Cycle 12 Pass 1 IDiag 1: E= -250.264254280744 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 1.37D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264254280744 IErMin= 8 ErrMin= 1.37D-07 ErrMax= 1.37D-07 EMaxC= 1.00D-01 BMatC= 3.26D-12 BMatP= 4.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-02-0.242D-02-0.110D-01-0.838D-02-0.341D-01 0.776D-01 Coeff-Com: 0.244D+00 0.733D+00 Coeff: 0.118D-02-0.242D-02-0.110D-01-0.838D-02-0.341D-01 0.776D-01 Coeff: 0.244D+00 0.733D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.26D-08 MaxDP=9.40D-07 DE=-2.31D-11 OVMax= 2.66D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264254280752 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.06D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264254280752 IErMin= 9 ErrMin= 5.06D-08 ErrMax= 5.06D-08 EMaxC= 1.00D-01 BMatC= 4.49D-13 BMatP= 3.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-03 0.263D-02 0.105D-01 0.696D-02-0.418D-01-0.293D-01 Coeff-Com: 0.374D-01 0.295D+00 0.719D+00 Coeff: -0.445D-03 0.263D-02 0.105D-01 0.696D-02-0.418D-01-0.293D-01 Coeff: 0.374D-01 0.295D+00 0.719D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=3.66D-07 DE=-7.28D-12 OVMax= 9.32D-07 Cycle 14 Pass 1 IDiag 1: E= -250.264254280748 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 3.23D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.264254280752 IErMin=10 ErrMin= 3.23D-08 ErrMax= 3.23D-08 EMaxC= 1.00D-01 BMatC= 1.46D-13 BMatP= 4.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.551D-03 0.209D-02 0.860D-02 0.575D-02-0.106D-01-0.384D-01 Coeff-Com: -0.521D-01-0.709D-01 0.375D+00 0.781D+00 Coeff: -0.551D-03 0.209D-02 0.860D-02 0.575D-02-0.106D-01-0.384D-01 Coeff: -0.521D-01-0.709D-01 0.375D+00 0.781D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.71D-09 MaxDP=2.55D-07 DE= 3.24D-12 OVMax= 6.35D-07 SCF Done: E(UB+HF-LYP) = -250.264254281 A.U. after 14 cycles Convg = 0.8713D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487067718805D+02 PE=-1.025487400569D+03 EE= 2.985741617617D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:37:29 2008, MaxMem= 62914560 cpu: 44.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:37:30 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:37:31 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:37:38 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.36428331D+00-8.31430359D-03 4.04513990D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000615261 -0.000474906 -0.000712275 2 6 0.000140937 0.000047823 0.000410608 3 6 -0.000120102 -0.000021564 -0.000115646 4 6 -0.000051802 -0.000065824 0.000031423 5 6 0.000221355 0.000222091 -0.000088245 6 7 -0.000702437 0.000282858 0.000373270 7 1 0.000000499 -0.000001807 0.000006517 8 1 -0.000073528 0.000089517 0.000093064 9 1 -0.000005499 0.000051334 -0.000018010 10 1 0.000005628 -0.000008707 -0.000008515 11 1 0.000040629 -0.000104046 0.000028512 12 1 -0.000087738 0.000006663 -0.000280159 13 1 0.000065792 0.000044050 0.000213183 14 1 0.000070658 -0.000085341 -0.000062142 15 1 -0.000119652 0.000017860 0.000128417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712275 RMS 0.000230029 Leave Link 716 at Thu Jun 5 22:37:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000529683 RMS 0.000090461 Search for a local minimum. Step number 24 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 Trust test= 1.43D+00 RLast= 1.72D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00032 0.00068 0.00181 0.00315 0.01056 Eigenvalues --- 0.01137 0.01380 0.01564 0.01590 0.01683 Eigenvalues --- 0.01896 0.01982 0.02083 0.05358 0.07608 Eigenvalues --- 0.08839 0.13900 0.14660 0.15521 0.15949 Eigenvalues --- 0.15983 0.16007 0.16404 0.20450 0.21737 Eigenvalues --- 0.25081 0.35251 0.35343 0.35356 0.35392 Eigenvalues --- 0.35529 0.38490 0.38633 0.39694 0.41283 Eigenvalues --- 0.43983 0.45695 0.55886 0.623211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.26199310D-06. Quartic linear search produced a step of 0.70005. Iteration 1 RMS(Cart)= 0.01238779 RMS(Int)= 0.00156717 Iteration 2 RMS(Cart)= 0.00054427 RMS(Int)= 0.00037293 Iteration 3 RMS(Cart)= 0.00001029 RMS(Int)= 0.00037290 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67454 0.00030 0.00041 0.00037 0.00077 2.67531 R2 2.51775 -0.00053 -0.00101 -0.00030 -0.00126 2.51649 R3 2.05169 0.00001 0.00024 -0.00007 0.00016 2.05185 R4 6.19977 -0.00011 0.04459 -0.00135 0.04306 6.24283 R5 2.66674 -0.00019 0.00008 -0.00031 -0.00016 2.66658 R6 2.05063 0.00000 -0.00005 0.00002 -0.00003 2.05060 R7 2.66535 -0.00006 -0.00007 0.00004 0.00004 2.66539 R8 2.05284 0.00001 0.00009 -0.00004 0.00005 2.05290 R9 2.67702 0.00000 0.00044 -0.00015 0.00029 2.67731 R10 2.05063 0.00000 -0.00008 0.00005 -0.00003 2.05061 R11 2.51427 0.00017 -0.00106 0.00072 -0.00041 2.51386 R12 2.05380 0.00002 0.00029 -0.00022 0.00008 2.05387 R13 6.47807 -0.00014 0.02740 -0.00640 0.02111 6.49918 R14 4.72871 0.00018 0.02973 0.00098 0.03087 4.75958 R15 7.76506 0.00006 0.05121 -0.00761 0.04351 7.80857 R16 1.41536 -0.00011 -0.00045 0.00007 -0.00037 1.41498 R17 1.40826 0.00001 0.00004 -0.00002 0.00001 1.40827 A1 2.00042 0.00004 0.00010 -0.00013 -0.00015 2.00027 A2 2.18226 -0.00012 0.00008 -0.00069 -0.00054 2.18172 A3 2.10049 0.00008 -0.00014 0.00082 0.00071 2.10119 A4 1.33855 0.00005 0.00469 -0.00027 0.00447 1.34302 A5 2.07581 -0.00001 -0.00059 0.00021 -0.00039 2.07542 A6 2.06976 -0.00002 0.00045 -0.00031 0.00013 2.06989 A7 2.13761 0.00003 0.00015 0.00010 0.00026 2.13787 A8 2.11306 -0.00003 0.00053 -0.00024 0.00033 2.11338 A9 2.08498 0.00001 -0.00036 0.00015 -0.00023 2.08475 A10 2.08515 0.00001 -0.00017 0.00009 -0.00010 2.08505 A11 2.07626 0.00000 -0.00073 0.00043 -0.00033 2.07592 A12 2.13775 0.00001 0.00039 -0.00017 0.00024 2.13799 A13 2.06918 -0.00001 0.00035 -0.00026 0.00010 2.06928 A14 1.99981 0.00000 0.00027 -0.00039 -0.00019 1.99962 A15 2.18161 -0.00005 -0.00073 0.00002 -0.00054 2.18107 A16 2.10174 0.00004 0.00050 0.00037 0.00075 2.10249 A17 0.15381 0.00000 -0.01302 0.00137 -0.01166 0.14215 A18 2.30101 -0.00001 0.00045 0.00012 0.00074 2.30175 A19 3.09458 0.00007 0.00876 -0.00062 0.00793 3.10251 A20 1.98088 -0.00005 -0.01028 0.00131 -0.00913 1.97176 A21 1.10370 0.00001 -0.00106 0.00059 -0.00058 1.10312 A22 1.67958 -0.00011 -0.00204 0.00875 0.00674 1.68632 A23 1.70460 -0.00012 -0.00801 -0.00781 -0.01572 1.68888 A24 1.53982 -0.00012 -0.00188 0.00056 -0.00132 1.53850 A25 1.75418 -0.00010 -0.00698 -0.00188 -0.00880 1.74538 A26 3.03284 -0.00003 -0.00224 0.00074 -0.00155 3.03129 A27 3.07022 0.00001 0.01808 0.00140 0.02035 3.09056 D1 0.00114 -0.00003 -0.00044 -0.00143 -0.00157 -0.00043 D2 -3.13877 -0.00002 -0.00232 -0.00060 -0.00251 -3.14128 D3 3.13732 0.00001 0.00467 -0.00107 0.00337 3.14070 D4 -0.00259 0.00002 0.00280 -0.00024 0.00243 -0.00016 D5 1.76630 -0.00005 -0.01484 -0.04638 -0.06145 1.70486 D6 -1.46461 -0.00005 -0.01811 -0.04500 -0.06332 -1.52794 D7 -0.00242 0.00000 0.00281 0.00096 0.00275 0.00033 D8 3.07191 0.00002 -0.03971 -0.00325 -0.04328 3.02863 D9 -3.13889 -0.00004 -0.00204 0.00063 -0.00194 -3.14082 D10 -0.06456 -0.00002 -0.04456 -0.00359 -0.04797 -0.11252 D11 -1.34020 -0.00007 -0.01884 -0.04464 -0.06351 -1.40371 D12 -0.00002 0.00003 -0.00079 0.00105 0.00054 0.00053 D13 3.14151 0.00002 0.00005 0.00054 0.00054 -3.14114 D14 3.13983 0.00002 0.00116 0.00019 0.00152 3.14135 D15 -0.00183 0.00001 0.00200 -0.00033 0.00152 -0.00031 D16 -0.00026 0.00001 0.00018 -0.00003 -0.00018 -0.00044 D17 3.13950 -0.00001 0.00216 -0.00017 0.00144 3.14095 D18 3.14140 0.00002 -0.00067 0.00049 -0.00018 3.14122 D19 -0.00203 0.00000 0.00131 0.00035 0.00145 -0.00058 D20 -0.00061 -0.00004 0.00162 -0.00052 0.00089 0.00028 D21 3.13386 0.00000 0.00613 0.00007 0.00506 3.13893 D22 -3.14044 -0.00002 -0.00028 -0.00039 -0.00067 -3.14112 D23 -0.00597 0.00002 0.00423 0.00020 0.00350 -0.00247 D24 2.34005 -0.00003 -0.00996 -0.01336 -0.02367 2.31637 D25 -0.80732 -0.00002 -0.01214 -0.01315 -0.02511 -0.83244 D26 0.00215 0.00004 -0.00341 0.00003 -0.00240 -0.00025 D27 2.98688 0.00003 -0.00065 0.00220 0.00117 2.98805 D28 -3.13268 0.00000 -0.00769 -0.00053 -0.00636 -3.13904 D29 -0.14795 -0.00001 -0.00493 0.00164 -0.00280 -0.15075 D30 -0.71613 -0.00002 -0.03192 -0.01475 -0.04665 -0.76279 D31 1.74047 0.00003 -0.01488 -0.04524 -0.05979 1.68068 D32 1.60084 0.00003 -0.01368 -0.04364 -0.05718 1.54366 D33 2.40007 0.00004 0.03067 -0.00891 0.02194 2.42201 D34 2.17012 0.00004 -0.01082 -0.01087 -0.02172 2.14839 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.074413 0.001800 NO RMS Displacement 0.012863 0.001200 NO Predicted change in Energy=-6.079084D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:37:41 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038854 0.051071 -0.273147 2 6 0 0.032506 0.068414 1.140662 3 6 0 1.299174 0.018058 1.760499 4 6 0 2.482268 -0.048009 0.995431 5 6 0 2.384784 -0.064026 -0.417889 6 7 0 1.141084 -0.012748 -0.887169 7 1 0 1.364021 0.030453 2.844838 8 1 0 -0.957569 0.084920 -0.850870 9 1 0 -0.891849 0.119359 1.706770 10 1 0 3.467771 -0.087015 1.447957 11 1 0 3.229634 -0.110803 -1.100028 12 1 0 1.044737 0.310507 -3.383142 13 1 0 0.965566 -0.412099 -3.562688 14 1 0 4.724743 -0.227445 -2.933061 15 1 0 5.108937 0.302747 -2.577174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415716 0.000000 3 C 2.434569 1.411091 0.000000 4 C 2.824033 2.456823 1.410463 0.000000 5 C 2.430682 2.824860 2.435295 1.416769 0.000000 6 N 1.331672 2.312495 2.652563 2.311753 1.330279 7 H 3.419110 2.163004 1.086346 2.162622 3.419981 8 H 1.085794 2.224123 3.452044 3.906275 3.373571 9 H 2.156928 1.085130 2.194021 3.452345 3.909493 10 H 3.908668 3.452482 2.193522 1.085134 2.157492 11 H 3.375344 3.908252 3.453389 2.225634 1.086864 12 H 3.303565 4.641985 5.158227 4.622438 3.275473 13 H 3.470514 4.819025 5.350949 4.817614 3.467722 14 H 5.463018 6.220920 5.815867 4.527024 3.439216 15 H 5.645496 6.296616 5.780204 4.448138 3.495432 6 7 8 9 10 6 N 0.000000 7 H 3.738909 0.000000 8 H 2.101239 4.364746 0.000000 9 H 3.298301 2.528251 2.558716 0.000000 10 H 3.297241 2.528011 4.989770 4.372169 0.000000 11 H 2.101657 4.366054 4.199174 4.991765 2.559199 12 H 2.518662 6.242444 3.236127 5.449230 5.419283 13 H 2.710847 6.435139 3.361464 5.612454 5.610105 14 H 4.132116 6.689176 6.059849 7.293451 4.559936 15 H 4.324293 6.595207 6.311107 7.375313 4.364289 11 12 13 14 15 11 H 0.000000 12 H 3.188086 0.000000 13 H 3.358792 0.748776 0.000000 14 H 2.368326 3.746253 3.816011 0.000000 15 H 2.425853 4.143352 4.318537 0.745227 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9466635 3.4633084 2.0452889 Leave Link 202 at Thu Jun 5 22:37:42 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.8961918291 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:37:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5958. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119452 NUsed= 126086 NTot= 126118 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:37:49 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:37:51 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.311480899946 Leave Link 401 at Thu Jun 5 22:37:52 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 126085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764624. IEnd= 162123 IEndB= 162123 NGot= 62914560 MDV= 55865308 LenX= 55865308 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= -250.264187142021 DIIS: error= 8.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264187142021 IErMin= 1 ErrMin= 8.28D-04 ErrMax= 8.28D-04 EMaxC= 1.00D-01 BMatC= 1.13D-04 BMatP= 1.13D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=1.25D-03 OVMax= 2.02D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264243595903 Delta-E= -0.000056453882 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264243595903 IErMin= 2 ErrMin= 8.08D-05 ErrMax= 8.08D-05 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 1.13D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.539D-01 0.105D+01 Coeff: -0.539D-01 0.105D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.09D-05 MaxDP=3.92D-04 DE=-5.65D-05 OVMax= 1.13D-03 Cycle 3 Pass 0 IDiag 1: E= -250.264243333962 Delta-E= 0.000000261941 Rises=F Damp=F DIIS: error= 1.83D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264243595903 IErMin= 2 ErrMin= 8.08D-05 ErrMax= 1.83D-04 EMaxC= 1.00D-01 BMatC= 4.42D-06 BMatP= 1.81D-06 IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01 Coeff-Com: -0.478D-01 0.686D+00 0.362D+00 Coeff-En: 0.000D+00 0.578D+00 0.422D+00 Coeff: -0.203D-01 0.624D+00 0.396D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=3.19D-04 DE= 2.62D-07 OVMax= 5.82D-04 Cycle 4 Pass 0 IDiag 1: E= -250.264244571440 Delta-E= -0.000001237478 Rises=F Damp=F DIIS: error= 4.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264244571440 IErMin= 4 ErrMin= 4.31D-05 ErrMax= 4.31D-05 EMaxC= 1.00D-01 BMatC= 2.53D-07 BMatP= 1.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-02-0.310D-02 0.186D+00 0.820D+00 Coeff: -0.315D-02-0.310D-02 0.186D+00 0.820D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.30D-06 MaxDP=1.07D-04 DE=-1.24D-06 OVMax= 3.84D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.264263467861 Delta-E= -0.000018896421 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264263467861 IErMin= 1 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 9.48D-08 BMatP= 9.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.30D-06 MaxDP=1.07D-04 DE=-1.89D-05 OVMax= 2.22D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264263501820 Delta-E= -0.000000033960 Rises=F Damp=F DIIS: error= 2.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264263501820 IErMin= 1 ErrMin= 2.05D-05 ErrMax= 2.26D-05 EMaxC= 1.00D-01 BMatC= 7.88D-08 BMatP= 9.48D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D+00 0.533D+00 Coeff: 0.467D+00 0.533D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.41D-06 MaxDP=7.11D-05 DE=-3.40D-08 OVMax= 1.11D-04 Cycle 7 Pass 1 IDiag 1: E= -250.264263518931 Delta-E= -0.000000017111 Rises=F Damp=F DIIS: error= 1.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264263518931 IErMin= 3 ErrMin= 1.57D-05 ErrMax= 1.57D-05 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 7.88D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.376D+00 0.635D+00 Coeff: -0.103D-01 0.376D+00 0.635D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=3.23D-05 DE=-1.71D-08 OVMax= 7.71D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264263528275 Delta-E= -0.000000009344 Rises=F Damp=F DIIS: error= 3.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264263528275 IErMin= 4 ErrMin= 3.79D-06 ErrMax= 3.79D-06 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.308D-01 0.210D+00 0.397D+00 0.425D+00 Coeff: -0.308D-01 0.210D+00 0.397D+00 0.425D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.25D-07 MaxDP=9.29D-06 DE=-9.34D-09 OVMax= 2.34D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264263529221 Delta-E= -0.000000000946 Rises=F Damp=F DIIS: error= 1.36D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264263529221 IErMin= 5 ErrMin= 1.36D-06 ErrMax= 1.36D-06 EMaxC= 1.00D-01 BMatC= 8.93D-11 BMatP= 2.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02-0.133D-01-0.163D-01 0.623D-01 0.971D+00 Coeff: -0.320D-02-0.133D-01-0.163D-01 0.623D-01 0.971D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.30D-07 MaxDP=1.11D-05 DE=-9.46D-10 OVMax= 3.79D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264263529491 Delta-E= -0.000000000270 Rises=F Damp=F DIIS: error= 7.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264263529491 IErMin= 6 ErrMin= 7.42D-07 ErrMax= 7.42D-07 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 8.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.846D-02-0.751D-01-0.138D+00-0.112D+00 0.384D+00 0.933D+00 Coeff: 0.846D-02-0.751D-01-0.138D+00-0.112D+00 0.384D+00 0.933D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=8.98D-06 DE=-2.70D-10 OVMax= 3.07D-05 Cycle 11 Pass 1 IDiag 1: E= -250.264263529589 Delta-E= -0.000000000098 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264263529589 IErMin= 7 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 1.00D-11 BMatP= 3.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.488D-02-0.367D-01-0.682D-01-0.645D-01 0.344D-01 0.500D+00 Coeff-Com: 0.631D+00 Coeff: 0.488D-02-0.367D-01-0.682D-01-0.645D-01 0.344D-01 0.500D+00 Coeff: 0.631D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.93D-08 MaxDP=2.45D-06 DE=-9.83D-11 OVMax= 8.31D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264263529600 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264263529600 IErMin= 8 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 1.00D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.104D-02-0.492D-02-0.954D-02-0.118D-01-0.739D-01 0.898D-01 Coeff-Com: 0.388D+00 0.621D+00 Coeff: 0.104D-02-0.492D-02-0.954D-02-0.118D-01-0.739D-01 0.898D-01 Coeff: 0.388D+00 0.621D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.97D-08 MaxDP=9.55D-07 DE=-1.11D-11 OVMax= 3.18D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264263529602 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.74D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264263529602 IErMin= 9 ErrMin= 4.74D-08 ErrMax= 4.74D-08 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 2.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-03 0.319D-02 0.550D-02 0.424D-02-0.417D-01-0.308D-01 Coeff-Com: 0.913D-01 0.284D+00 0.685D+00 Coeff: -0.243D-03 0.319D-02 0.550D-02 0.424D-02-0.417D-01-0.308D-01 Coeff: 0.913D-01 0.284D+00 0.685D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.21D-08 MaxDP=2.62D-07 DE=-1.99D-12 OVMax= 8.30D-07 Cycle 14 Pass 1 IDiag 1: E= -250.264263529601 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.54D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.264263529602 IErMin=10 ErrMin= 2.54D-08 ErrMax= 2.54D-08 EMaxC= 1.00D-01 BMatC= 9.57D-14 BMatP= 2.86D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.412D-03 0.318D-02 0.570D-02 0.557D-02-0.170D-02-0.428D-01 Coeff-Com: -0.582D-01-0.196D-01 0.403D+00 0.705D+00 Coeff: -0.412D-03 0.318D-02 0.570D-02 0.557D-02-0.170D-02-0.428D-01 Coeff: -0.582D-01-0.196D-01 0.403D+00 0.705D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.49D-09 MaxDP=1.24D-07 DE= 1.02D-12 OVMax= 3.14D-07 SCF Done: E(UB+HF-LYP) = -250.264263530 A.U. after 14 cycles Convg = 0.5489D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487074021002D+02 PE=-1.025392573551D+03 EE= 2.985247160917D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:38:16 2008, MaxMem= 62914560 cpu: 44.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5958. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:38:17 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:38:19 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:38:25 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.35404873D+00-7.97730974D-03 4.13561693D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174648 -0.000088518 -0.000303651 2 6 0.000173691 -0.000042102 0.000178876 3 6 -0.000103548 0.000034590 0.000003613 4 6 -0.000132226 -0.000067174 -0.000107020 5 6 0.000463947 0.000043917 0.000098010 6 7 -0.000407472 0.000078418 0.000003392 7 1 0.000006347 -0.000003434 -0.000003483 8 1 -0.000036823 0.000000124 0.000078323 9 1 -0.000016978 0.000018032 -0.000024170 10 1 0.000010341 -0.000002549 -0.000004379 11 1 -0.000009391 0.000050245 0.000002634 12 1 -0.000053107 0.000063528 -0.000231181 13 1 0.000006661 -0.000012023 0.000218614 14 1 0.000062100 -0.000083201 -0.000048237 15 1 -0.000138190 0.000010145 0.000138660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463947 RMS 0.000134177 Leave Link 716 at Thu Jun 5 22:38:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000284022 RMS 0.000063094 Search for a local minimum. Step number 25 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 23 24 25 Trust test= 1.52D+00 RLast= 1.83D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00024 0.00064 0.00188 0.00314 0.01054 Eigenvalues --- 0.01161 0.01344 0.01551 0.01585 0.01670 Eigenvalues --- 0.01855 0.01982 0.02071 0.05393 0.07571 Eigenvalues --- 0.08708 0.13789 0.14689 0.15493 0.15960 Eigenvalues --- 0.15965 0.16012 0.16386 0.20393 0.21742 Eigenvalues --- 0.24882 0.35251 0.35344 0.35356 0.35393 Eigenvalues --- 0.35536 0.38490 0.38596 0.39620 0.41182 Eigenvalues --- 0.43757 0.45688 0.54636 0.643491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.72196323D-06. Quartic linear search produced a step of 0.38765. Iteration 1 RMS(Cart)= 0.00596876 RMS(Int)= 0.00030087 Iteration 2 RMS(Cart)= 0.00009190 RMS(Int)= 0.00008213 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00008213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67531 0.00012 0.00030 0.00019 0.00049 2.67580 R2 2.51649 -0.00015 -0.00049 -0.00019 -0.00066 2.51583 R3 2.05185 -0.00001 0.00006 -0.00004 0.00003 2.05188 R4 6.24283 -0.00007 0.01669 -0.00310 0.01355 6.25638 R5 2.66658 -0.00014 -0.00006 -0.00028 -0.00033 2.66625 R6 2.05060 0.00000 -0.00001 0.00001 0.00000 2.05060 R7 2.66539 -0.00001 0.00001 -0.00003 0.00000 2.66539 R8 2.05290 0.00000 0.00002 -0.00002 0.00000 2.05290 R9 2.67731 -0.00008 0.00011 -0.00022 -0.00011 2.67720 R10 2.05061 0.00001 -0.00001 0.00003 0.00002 2.05062 R11 2.51386 0.00028 -0.00016 0.00053 0.00036 2.51422 R12 2.05387 -0.00001 0.00003 -0.00005 -0.00002 2.05385 R13 6.49918 -0.00014 0.00818 -0.00929 -0.00108 6.49810 R14 4.75958 0.00008 0.01197 -0.00228 0.00973 4.76931 R15 7.80857 0.00003 0.01687 -0.00840 0.00844 7.81701 R16 1.41498 -0.00004 -0.00015 -0.00002 -0.00016 1.41482 R17 1.40827 0.00000 0.00000 0.00000 0.00001 1.40828 A1 2.00027 0.00000 -0.00006 -0.00002 -0.00011 2.00017 A2 2.18172 -0.00007 -0.00021 -0.00048 -0.00067 2.18105 A3 2.10119 0.00007 0.00027 0.00050 0.00078 2.10197 A4 1.34302 0.00003 0.00173 0.00027 0.00201 1.34503 A5 2.07542 0.00004 -0.00015 0.00016 0.00000 2.07542 A6 2.06989 -0.00005 0.00005 -0.00024 -0.00020 2.06969 A7 2.13787 0.00001 0.00010 0.00009 0.00019 2.13807 A8 2.11338 -0.00003 0.00013 -0.00019 -0.00006 2.11333 A9 2.08475 0.00002 -0.00009 0.00015 0.00005 2.08481 A10 2.08505 0.00001 -0.00004 0.00004 0.00000 2.08505 A11 2.07592 0.00007 -0.00013 0.00032 0.00018 2.07610 A12 2.13799 -0.00003 0.00009 -0.00014 -0.00005 2.13794 A13 2.06928 -0.00005 0.00004 -0.00017 -0.00013 2.06914 A14 1.99962 -0.00005 -0.00007 -0.00018 -0.00028 1.99934 A15 2.18107 0.00003 -0.00021 0.00005 -0.00012 2.18095 A16 2.10249 0.00001 0.00029 0.00013 0.00040 2.10289 A17 0.14215 0.00002 -0.00452 0.00007 -0.00444 0.13771 A18 2.30175 -0.00004 0.00029 -0.00008 0.00026 2.30201 A19 3.10251 0.00007 0.00308 0.00055 0.00357 3.10608 A20 1.97176 0.00006 -0.00354 0.00060 -0.00297 1.96878 A21 1.10312 0.00009 -0.00023 0.00099 0.00073 1.10385 A22 1.68632 -0.00014 0.00261 0.00146 0.00404 1.69036 A23 1.68888 -0.00015 -0.00609 -0.00252 -0.00855 1.68033 A24 1.53850 -0.00014 -0.00051 -0.00090 -0.00140 1.53710 A25 1.74538 -0.00011 -0.00341 -0.00080 -0.00421 1.74118 A26 3.03129 0.00001 -0.00060 0.00027 -0.00034 3.03095 A27 3.09056 -0.00001 0.00789 -0.00132 0.00675 3.09731 D1 -0.00043 0.00001 -0.00061 -0.00017 -0.00071 -0.00114 D2 -3.14128 0.00001 -0.00097 -0.00027 -0.00115 3.14075 D3 3.14070 -0.00001 0.00131 -0.00051 0.00075 3.14144 D4 -0.00016 -0.00001 0.00094 -0.00061 0.00030 0.00015 D5 1.70486 -0.00003 -0.02382 -0.01104 -0.03492 1.66994 D6 -1.52794 -0.00002 -0.02455 -0.01105 -0.03565 -1.56358 D7 0.00033 -0.00002 0.00107 0.00013 0.00097 0.00129 D8 3.02863 0.00000 -0.01678 0.00235 -0.01450 3.01413 D9 -3.14082 0.00000 -0.00075 0.00045 -0.00042 -3.14124 D10 -0.11252 0.00002 -0.01859 0.00266 -0.01588 -0.12840 D11 -1.40371 -0.00005 -0.02462 -0.01052 -0.03517 -1.43888 D12 0.00053 0.00000 0.00021 -0.00037 -0.00010 0.00042 D13 -3.14114 0.00000 0.00021 0.00019 0.00039 -3.14075 D14 3.14135 0.00000 0.00059 -0.00027 0.00036 -3.14148 D15 -0.00031 0.00000 0.00059 0.00030 0.00085 0.00053 D16 -0.00044 0.00001 -0.00007 0.00097 0.00082 0.00038 D17 3.14095 0.00000 0.00056 0.00015 0.00059 3.14154 D18 3.14122 0.00000 -0.00007 0.00040 0.00033 3.14155 D19 -0.00058 -0.00001 0.00056 -0.00041 0.00010 -0.00047 D20 0.00028 -0.00002 0.00034 -0.00096 -0.00066 -0.00038 D21 3.13893 0.00000 0.00196 -0.00090 0.00082 3.13975 D22 -3.14112 -0.00001 -0.00026 -0.00018 -0.00044 -3.14156 D23 -0.00247 0.00001 0.00136 -0.00011 0.00104 -0.00143 D24 2.31637 -0.00003 -0.00918 -0.00258 -0.01185 2.30452 D25 -0.83244 -0.00002 -0.00974 -0.00124 -0.01094 -0.84337 D26 -0.00025 0.00003 -0.00093 0.00045 -0.00027 -0.00052 D27 2.98805 0.00000 0.00045 0.00073 0.00109 2.98914 D28 -3.13904 0.00001 -0.00247 0.00039 -0.00168 -3.14072 D29 -0.15075 -0.00001 -0.00108 0.00067 -0.00032 -0.15106 D30 -0.76279 0.00000 -0.01809 0.00030 -0.01778 -0.78057 D31 1.68068 0.00002 -0.02318 -0.01063 -0.03373 1.64695 D32 1.54366 0.00002 -0.02217 -0.01010 -0.03224 1.51142 D33 2.42201 0.00002 0.00851 -0.00280 0.00575 2.42777 D34 2.14839 0.00004 -0.00842 -0.00009 -0.00852 2.13987 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.039879 0.001800 NO RMS Displacement 0.006016 0.001200 NO Predicted change in Energy=-2.017949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:38:28 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042126 0.051889 -0.270619 2 6 0 0.032353 0.069320 1.143288 3 6 0 1.300172 0.017952 1.760286 4 6 0 2.481489 -0.049327 0.992578 5 6 0 2.381129 -0.064525 -0.420493 6 7 0 1.136209 -0.012128 -0.886937 7 1 0 1.367439 0.030033 2.844482 8 1 0 -0.962440 0.087154 -0.845733 9 1 0 -0.890811 0.121537 1.711222 10 1 0 3.467929 -0.089675 1.442961 11 1 0 3.224571 -0.112838 -1.104244 12 1 0 1.041627 0.310781 -3.388217 13 1 0 0.986669 -0.415275 -3.562454 14 1 0 4.726805 -0.228321 -2.929529 15 1 0 5.105937 0.306809 -2.575602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415975 0.000000 3 C 2.434644 1.410917 0.000000 4 C 2.823924 2.456635 1.410466 0.000000 5 C 2.430674 2.824902 2.435378 1.416712 0.000000 6 N 1.331322 2.312346 2.652467 2.311653 1.330467 7 H 3.419241 2.162882 1.086348 2.162627 3.420025 8 H 1.085807 2.223991 3.451889 3.906234 3.373913 9 H 2.157038 1.085130 2.193978 3.452253 3.909529 10 H 3.908565 3.452284 2.193502 1.085144 2.157366 11 H 3.375407 3.908303 3.453397 2.225504 1.086851 12 H 3.310734 4.648815 5.163301 4.625392 3.277577 13 H 3.480350 4.825925 5.349535 4.807985 3.455353 14 H 5.467268 6.222082 5.813504 4.522876 3.438646 15 H 5.646281 6.295061 5.776436 4.443700 3.493847 6 7 8 9 10 6 N 0.000000 7 H 3.738815 0.000000 8 H 2.101400 4.364549 0.000000 9 H 3.298046 2.528308 2.558190 0.000000 10 H 3.297174 2.527974 4.989745 4.372092 0.000000 11 H 2.102052 4.365981 4.199748 4.991808 2.558908 12 H 2.523810 6.247521 3.245076 5.456594 5.421032 13 H 2.709848 6.433670 3.381129 5.623589 5.596145 14 H 4.136581 6.685154 6.067062 7.294970 4.552214 15 H 4.325743 6.590166 6.313945 7.373749 4.357651 11 12 13 14 15 11 H 0.000000 12 H 3.187669 0.000000 13 H 3.338034 0.748689 0.000000 14 H 2.366793 3.752542 3.797916 0.000000 15 H 2.424982 4.144753 4.296935 0.745231 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9504887 3.4610504 2.0452852 Leave Link 202 at Thu Jun 5 22:38:30 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.8953459168 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:38:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119452 NUsed= 126086 NTot= 126118 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:38:33 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:38:34 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.311409527154 Leave Link 401 at Thu Jun 5 22:38:36 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 126085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764624. IEnd= 162123 IEndB= 162123 NGot= 62914560 MDV= 55865308 LenX= 55865308 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= -250.264238329463 DIIS: error= 3.57D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264238329463 IErMin= 1 ErrMin= 3.57D-04 ErrMax= 3.57D-04 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 2.19D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.47D-05 MaxDP=5.95D-04 OVMax= 9.30D-04 Cycle 2 Pass 0 IDiag 1: E= -250.264249396384 Delta-E= -0.000011066921 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264249396384 IErMin= 2 ErrMin= 3.23D-05 ErrMax= 3.23D-05 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 2.19D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-01 0.106D+01 Coeff: -0.616D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=1.53D-04 DE=-1.11D-05 OVMax= 3.16D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264249426361 Delta-E= -0.000000029977 Rises=F Damp=F DIIS: error= 5.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264249426361 IErMin= 2 ErrMin= 3.23D-05 ErrMax= 5.08D-05 EMaxC= 1.00D-01 BMatC= 4.33D-07 BMatP= 2.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-01 0.650D+00 0.395D+00 Coeff: -0.454D-01 0.650D+00 0.395D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.80D-06 MaxDP=9.63D-05 DE=-3.00D-08 OVMax= 2.03D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -250.264266552235 Delta-E= -0.000017125874 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264266552235 IErMin= 1 ErrMin= 2.07D-05 ErrMax= 2.07D-05 EMaxC= 1.00D-01 BMatC= 8.93D-08 BMatP= 8.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.80D-06 MaxDP=9.63D-05 DE=-1.71D-05 OVMax= 1.49D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264266586001 Delta-E= -0.000000033766 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264266586001 IErMin= 2 ErrMin= 1.99D-05 ErrMax= 1.99D-05 EMaxC= 1.00D-01 BMatC= 5.62D-08 BMatP= 8.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D+00 0.587D+00 Coeff: 0.413D+00 0.587D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=5.41D-05 DE=-3.38D-08 OVMax= 1.20D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264266593528 Delta-E= -0.000000007527 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264266593528 IErMin= 3 ErrMin= 1.53D-05 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 5.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-01 0.443D+00 0.597D+00 Coeff: -0.401D-01 0.443D+00 0.597D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=2.49D-05 DE=-7.53D-09 OVMax= 5.54D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264266604434 Delta-E= -0.000000010905 Rises=F Damp=F DIIS: error= 6.74D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264266604434 IErMin= 4 ErrMin= 6.74D-07 ErrMax= 6.74D-07 EMaxC= 1.00D-01 BMatC= 9.90D-11 BMatP= 3.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-01 0.122D+00 0.174D+00 0.719D+00 Coeff: -0.158D-01 0.122D+00 0.174D+00 0.719D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.64D-07 MaxDP=3.01D-06 DE=-1.09D-08 OVMax= 1.08D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264266604497 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 4.51D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264266604497 IErMin= 5 ErrMin= 4.51D-07 ErrMax= 4.51D-07 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 9.90D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.114D-02-0.279D-01-0.339D-01 0.217D+00 0.844D+00 Coeff: 0.114D-02-0.279D-01-0.339D-01 0.217D+00 0.844D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.73D-06 DE=-6.29D-11 OVMax= 9.86D-06 Cycle 9 Pass 1 IDiag 1: E= -250.264266604522 Delta-E= -0.000000000025 Rises=F Damp=F DIIS: error= 2.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264266604522 IErMin= 6 ErrMin= 2.48D-07 ErrMax= 2.48D-07 EMaxC= 1.00D-01 BMatC= 7.36D-12 BMatP= 1.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-02-0.354D-01-0.470D-01-0.214D-01 0.437D+00 0.664D+00 Coeff: 0.324D-02-0.354D-01-0.470D-01-0.214D-01 0.437D+00 0.664D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.46D-08 MaxDP=1.48D-06 DE=-2.55D-11 OVMax= 5.40D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264266604529 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264266604529 IErMin= 7 ErrMin= 1.39D-07 ErrMax= 1.39D-07 EMaxC= 1.00D-01 BMatC= 2.01D-12 BMatP= 7.36D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-02-0.149D-01-0.205D-01-0.712D-01 0.434D-01 0.383D+00 Coeff-Com: 0.678D+00 Coeff: 0.171D-02-0.149D-01-0.205D-01-0.712D-01 0.434D-01 0.383D+00 Coeff: 0.678D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.09D-08 MaxDP=9.80D-07 DE=-7.05D-12 OVMax= 3.49D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264266604531 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.02D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264266604531 IErMin= 8 ErrMin= 8.02D-08 ErrMax= 8.02D-08 EMaxC= 1.00D-01 BMatC= 6.20D-13 BMatP= 2.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-03-0.172D-02-0.283D-02-0.390D-01-0.594D-01 0.106D+00 Coeff-Com: 0.423D+00 0.574D+00 Coeff: 0.427D-03-0.172D-02-0.283D-02-0.390D-01-0.594D-01 0.106D+00 Coeff: 0.423D+00 0.574D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=4.16D-07 DE=-1.99D-12 OVMax= 1.47D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264266604533 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264266604533 IErMin= 9 ErrMin= 3.71D-08 ErrMax= 3.71D-08 EMaxC= 1.00D-01 BMatC= 9.75D-14 BMatP= 6.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.499D-03 0.517D-02 0.679D-02 0.819D-02-0.511D-01-0.976D-01 Coeff-Com: -0.526D-01 0.288D+00 0.894D+00 Coeff: -0.499D-03 0.517D-02 0.679D-02 0.819D-02-0.511D-01-0.976D-01 Coeff: -0.526D-01 0.288D+00 0.894D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=3.75D-07 DE=-1.99D-12 OVMax= 1.31D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264266604530 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 9.57D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.264266604533 IErMin=10 ErrMin= 9.57D-09 ErrMax= 9.57D-09 EMaxC= 1.00D-01 BMatC= 4.47D-15 BMatP= 9.75D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-04 0.208D-03 0.325D-03 0.509D-02 0.766D-02-0.999D-02 Coeff-Com: -0.572D-01-0.817D-01-0.259D-01 0.116D+01 Coeff: -0.475D-04 0.208D-03 0.325D-03 0.509D-02 0.766D-02-0.999D-02 Coeff: -0.572D-01-0.817D-01-0.259D-01 0.116D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.72D-09 MaxDP=1.18D-07 DE= 2.79D-12 OVMax= 4.02D-07 SCF Done: E(UB+HF-LYP) = -250.264266605 A.U. after 13 cycles Convg = 0.4724D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487077386468D+02 PE=-1.025390574986D+03 EE= 2.985232238174D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:38:59 2008, MaxMem= 62914560 cpu: 42.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:39:01 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:39:02 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:39:08 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.35102872D+00-7.50876798D-03 4.14686165D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000862 0.000041544 -0.000013257 2 6 0.000070109 -0.000037306 0.000045675 3 6 -0.000064359 -0.000015648 0.000039228 4 6 -0.000053367 0.000001367 -0.000107410 5 6 0.000304839 -0.000052138 0.000120945 6 7 -0.000083482 0.000015708 -0.000149138 7 1 0.000006094 0.000005456 -0.000004373 8 1 -0.000005601 -0.000027444 0.000025062 9 1 -0.000013309 -0.000005496 -0.000017015 10 1 0.000006053 -0.000000603 0.000000234 11 1 -0.000037647 0.000098186 -0.000023061 12 1 -0.000033794 0.000100075 -0.000213263 13 1 -0.000023453 -0.000048669 0.000208648 14 1 0.000066480 -0.000081655 -0.000048704 15 1 -0.000139425 0.000006624 0.000136431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304839 RMS 0.000086745 Leave Link 716 at Thu Jun 5 22:39:10 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000156820 RMS 0.000048074 Search for a local minimum. Step number 26 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 Trust test= 1.52D+00 RLast= 8.73D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00023 0.00063 0.00186 0.00304 0.00983 Eigenvalues --- 0.01060 0.01240 0.01523 0.01599 0.01677 Eigenvalues --- 0.01838 0.01985 0.02125 0.05448 0.07353 Eigenvalues --- 0.08126 0.12398 0.14639 0.15396 0.15941 Eigenvalues --- 0.16004 0.16037 0.16602 0.20552 0.21681 Eigenvalues --- 0.24952 0.35251 0.35346 0.35356 0.35393 Eigenvalues --- 0.35527 0.38490 0.38671 0.39589 0.41181 Eigenvalues --- 0.43545 0.45682 0.55261 0.630431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.37342809D-06. Quartic linear search produced a step of 0.89357. Iteration 1 RMS(Cart)= 0.00588773 RMS(Int)= 0.00041902 Iteration 2 RMS(Cart)= 0.00011764 RMS(Int)= 0.00004809 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00004809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67580 0.00002 0.00044 0.00008 0.00052 2.67632 R2 2.51583 0.00004 -0.00059 -0.00006 -0.00064 2.51519 R3 2.05188 -0.00001 0.00002 -0.00001 0.00002 2.05190 R4 6.25638 -0.00003 0.01211 0.00208 0.01416 6.27054 R5 2.66625 -0.00005 -0.00029 -0.00010 -0.00038 2.66586 R6 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R7 2.66539 0.00003 0.00000 0.00008 0.00010 2.66549 R8 2.05290 0.00000 0.00000 -0.00001 0.00000 2.05290 R9 2.67720 -0.00007 -0.00010 -0.00015 -0.00025 2.67695 R10 2.05062 0.00001 0.00002 0.00001 0.00003 2.05065 R11 2.51422 0.00016 0.00032 0.00022 0.00053 2.51475 R12 2.05385 -0.00002 -0.00002 -0.00004 -0.00006 2.05379 R13 6.49810 -0.00011 -0.00096 -0.00830 -0.00924 6.48886 R14 4.76931 0.00004 0.00869 0.00164 0.01036 4.77967 R15 7.81701 0.00001 0.00754 -0.00435 0.00317 7.82018 R16 1.41482 0.00000 -0.00015 -0.00002 -0.00016 1.41465 R17 1.40828 0.00000 0.00001 0.00000 0.00001 1.40829 A1 2.00017 0.00001 -0.00010 0.00003 -0.00008 2.00008 A2 2.18105 -0.00003 -0.00060 -0.00029 -0.00088 2.18017 A3 2.10197 0.00002 0.00070 0.00026 0.00096 2.10293 A4 1.34503 -0.00001 0.00180 0.00045 0.00224 1.34727 A5 2.07542 0.00002 0.00000 0.00001 0.00001 2.07543 A6 2.06969 -0.00003 -0.00018 -0.00014 -0.00032 2.06937 A7 2.13807 0.00001 0.00017 0.00014 0.00031 2.13838 A8 2.11333 -0.00001 -0.00005 -0.00006 -0.00010 2.11323 A9 2.08481 0.00001 0.00005 0.00007 0.00011 2.08492 A10 2.08505 0.00000 0.00000 -0.00001 -0.00001 2.08504 A11 2.07610 0.00005 0.00016 0.00013 0.00029 2.07639 A12 2.13794 -0.00002 -0.00004 -0.00005 -0.00010 2.13784 A13 2.06914 -0.00003 -0.00012 -0.00007 -0.00019 2.06895 A14 1.99934 -0.00002 -0.00025 -0.00008 -0.00034 1.99900 A15 2.18095 0.00004 -0.00011 0.00006 -0.00002 2.18094 A16 2.10289 -0.00002 0.00036 0.00001 0.00036 2.10325 A17 0.13771 -0.00002 -0.00397 -0.00177 -0.00573 0.13198 A18 2.30201 -0.00005 0.00023 -0.00003 0.00023 2.30224 A19 3.10608 0.00007 0.00319 0.00179 0.00495 3.11104 A20 1.96878 0.00010 -0.00266 -0.00034 -0.00301 1.96577 A21 1.10385 0.00012 0.00065 0.00138 0.00201 1.10586 A22 1.69036 -0.00014 0.00361 -0.00204 0.00155 1.69192 A23 1.68033 -0.00015 -0.00764 -0.00149 -0.00909 1.67125 A24 1.53710 -0.00014 -0.00125 -0.00184 -0.00308 1.53401 A25 1.74118 -0.00012 -0.00376 -0.00129 -0.00504 1.73614 A26 3.03095 0.00002 -0.00030 0.00011 -0.00019 3.03076 A27 3.09731 -0.00002 0.00603 -0.00004 0.00610 3.10342 D1 -0.00114 0.00002 -0.00063 -0.00005 -0.00064 -0.00178 D2 3.14075 0.00002 -0.00103 0.00026 -0.00071 3.14004 D3 3.14144 -0.00002 0.00067 -0.00046 0.00018 -3.14157 D4 0.00015 -0.00002 0.00027 -0.00015 0.00010 0.00025 D5 1.66994 -0.00002 -0.03120 0.00137 -0.02986 1.64008 D6 -1.56358 -0.00001 -0.03185 0.00169 -0.03019 -1.59378 D7 0.00129 -0.00003 0.00086 -0.00013 0.00060 0.00189 D8 3.01413 -0.00002 -0.01295 -0.00088 -0.01386 3.00027 D9 -3.14124 0.00001 -0.00037 0.00026 -0.00018 -3.14142 D10 -0.12840 0.00002 -0.01419 -0.00048 -0.01464 -0.14304 D11 -1.43888 -0.00003 -0.03142 0.00150 -0.02994 -1.46882 D12 0.00042 -0.00001 -0.00009 0.00044 0.00039 0.00081 D13 -3.14075 -0.00001 0.00035 -0.00016 0.00018 -3.14057 D14 -3.14148 0.00000 0.00032 0.00012 0.00047 -3.14101 D15 0.00053 -0.00001 0.00076 -0.00048 0.00026 0.00079 D16 0.00038 -0.00001 0.00073 -0.00068 0.00000 0.00038 D17 3.14154 -0.00001 0.00053 -0.00030 0.00016 -3.14149 D18 3.14155 -0.00001 0.00029 -0.00007 0.00022 -3.14142 D19 -0.00047 0.00000 0.00009 0.00030 0.00037 -0.00010 D20 -0.00038 0.00001 -0.00059 0.00049 -0.00012 -0.00050 D21 3.13975 0.00001 0.00074 0.00014 0.00074 3.14050 D22 -3.14156 0.00001 -0.00040 0.00013 -0.00026 3.14136 D23 -0.00143 0.00000 0.00093 -0.00022 0.00060 -0.00083 D24 2.30452 -0.00001 -0.01059 0.00251 -0.00815 2.29638 D25 -0.84337 -0.00002 -0.00977 0.00214 -0.00761 -0.85098 D26 -0.00052 0.00001 -0.00024 -0.00010 -0.00022 -0.00073 D27 2.98914 -0.00001 0.00098 -0.00028 0.00064 2.98978 D28 -3.14072 0.00001 -0.00150 0.00024 -0.00103 3.14143 D29 -0.15106 -0.00001 -0.00028 0.00005 -0.00018 -0.15124 D30 -0.78057 0.00001 -0.01589 0.00280 -0.01308 -0.79364 D31 1.64695 0.00002 -0.03014 0.00197 -0.02812 1.61883 D32 1.51142 0.00003 -0.02881 0.00233 -0.02646 1.48496 D33 2.42777 0.00002 0.00514 0.00369 0.00886 2.43663 D34 2.13987 0.00003 -0.00761 0.00295 -0.00466 2.13521 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.030907 0.001800 NO RMS Displacement 0.005990 0.001200 NO Predicted change in Energy=-2.045243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:39:11 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045116 0.052576 -0.268476 2 6 0 0.032981 0.070180 1.145509 3 6 0 1.302125 0.017771 1.759222 4 6 0 2.481422 -0.050242 0.988383 5 6 0 2.377769 -0.065113 -0.424321 6 7 0 1.131379 -0.011829 -0.887526 7 1 0 1.372259 0.029799 2.843235 8 1 0 -0.967357 0.088776 -0.840454 9 1 0 -0.888874 0.123407 1.715478 10 1 0 3.468971 -0.091547 1.436280 11 1 0 3.219537 -0.114589 -1.109998 12 1 0 1.037729 0.310939 -3.394389 13 1 0 1.003024 -0.417683 -3.562647 14 1 0 4.728534 -0.228709 -2.921887 15 1 0 5.102570 0.309646 -2.567419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416250 0.000000 3 C 2.434713 1.410715 0.000000 4 C 2.823768 2.456431 1.410518 0.000000 5 C 2.430743 2.825014 2.435516 1.416579 0.000000 6 N 1.330981 2.312236 2.652415 2.311521 1.330747 7 H 3.419389 2.162769 1.086346 2.162666 3.420084 8 H 1.085816 2.223752 3.451653 3.906156 3.374422 9 H 2.157085 1.085133 2.193980 3.452204 3.909633 10 H 3.908423 3.452062 2.193505 1.085159 2.157140 11 H 3.375509 3.908400 3.453463 2.225344 1.086818 12 H 3.318227 4.655980 5.168709 4.628541 3.280004 13 H 3.488740 4.831742 5.348025 4.799224 3.444318 14 H 5.468770 6.219427 5.806360 4.513489 3.433759 15 H 5.643571 6.288395 5.766141 4.432117 3.486811 6 7 8 9 10 6 N 0.000000 7 H 3.738761 0.000000 8 H 2.101673 4.364270 0.000000 9 H 3.297778 2.528502 2.557371 0.000000 10 H 3.297084 2.527933 4.989694 4.372066 0.000000 11 H 2.102488 4.365928 4.200487 4.991892 2.558570 12 H 2.529290 6.252911 3.254582 5.464220 5.422941 13 H 2.708776 6.432099 3.398417 5.632997 5.583594 14 H 4.138259 6.675930 6.072589 7.292764 4.538605 15 H 4.323857 6.577895 6.314682 7.367176 4.342718 11 12 13 14 15 11 H 0.000000 12 H 3.187444 0.000000 13 H 3.319681 0.748602 0.000000 14 H 2.360729 3.759856 3.784932 0.000000 15 H 2.418649 4.148109 4.280860 0.745237 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9525951 3.4616039 2.0459364 Leave Link 202 at Thu Jun 5 22:39:13 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9020767433 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:39:15 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5961. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119452 NUsed= 126086 NTot= 126118 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:39:16 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:39:18 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.311311550003 Leave Link 401 at Thu Jun 5 22:39:19 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 126085 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764624. IEnd= 162123 IEndB= 162123 NGot= 62914560 MDV= 55865308 LenX= 55865308 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= -250.264240630477 DIIS: error= 4.13D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264240630477 IErMin= 1 ErrMin= 4.13D-04 ErrMax= 4.13D-04 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 2.78D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.13D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.13D-05 MaxDP=7.04D-04 OVMax= 9.92D-04 Cycle 2 Pass 0 IDiag 1: E= -250.264254352693 Delta-E= -0.000013722216 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264254352693 IErMin= 2 ErrMin= 3.75D-05 ErrMax= 3.75D-05 EMaxC= 1.00D-01 BMatC= 3.31D-07 BMatP= 2.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.622D-01 0.106D+01 Coeff: -0.622D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.77D-04 DE=-1.37D-05 OVMax= 2.91D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264254370431 Delta-E= -0.000000017738 Rises=F Damp=F DIIS: error= 5.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264254370431 IErMin= 2 ErrMin= 3.75D-05 ErrMax= 5.54D-05 EMaxC= 1.00D-01 BMatC= 5.51D-07 BMatP= 3.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-01 0.663D+00 0.383D+00 Coeff: -0.458D-01 0.663D+00 0.383D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=1.13D-04 DE=-1.77D-08 OVMax= 2.33D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -250.264269654628 Delta-E= -0.000015284197 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264269654628 IErMin= 1 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 9.10D-08 BMatP= 9.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.49D-06 MaxDP=1.13D-04 DE=-1.53D-05 OVMax= 1.35D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264269690574 Delta-E= -0.000000035946 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264269690574 IErMin= 2 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 5.40D-08 BMatP= 9.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D+00 0.600D+00 Coeff: 0.400D+00 0.600D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.23D-06 MaxDP=5.51D-05 DE=-3.59D-08 OVMax= 1.17D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264269696524 Delta-E= -0.000000005949 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264269696524 IErMin= 3 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 5.40D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-01 0.456D+00 0.584D+00 Coeff: -0.393D-01 0.456D+00 0.584D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.54D-06 MaxDP=2.58D-05 DE=-5.95D-09 OVMax= 5.23D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264269707875 Delta-E= -0.000000011351 Rises=F Damp=F DIIS: error= 8.94D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264269707875 IErMin= 4 ErrMin= 8.94D-07 ErrMax= 8.94D-07 EMaxC= 1.00D-01 BMatC= 1.74D-10 BMatP= 3.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-01 0.153D+00 0.210D+00 0.656D+00 Coeff: -0.192D-01 0.153D+00 0.210D+00 0.656D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=2.45D-06 DE=-1.14D-08 OVMax= 6.08D-06 Cycle 8 Pass 1 IDiag 1: E= -250.264269707930 Delta-E= -0.000000000056 Rises=F Damp=F DIIS: error= 7.20D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264269707930 IErMin= 5 ErrMin= 7.20D-07 ErrMax= 7.20D-07 EMaxC= 1.00D-01 BMatC= 6.83D-11 BMatP= 1.74D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-02 0.210D-01 0.353D-01 0.377D+00 0.571D+00 Coeff: -0.466D-02 0.210D-01 0.353D-01 0.377D+00 0.571D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.59D-08 MaxDP=1.86D-06 DE=-5.57D-11 OVMax= 4.28D-06 Cycle 9 Pass 1 IDiag 1: E= -250.264269707951 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264269707951 IErMin= 6 ErrMin= 3.42D-07 ErrMax= 3.42D-07 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 6.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-02-0.366D-01-0.448D-01 0.415D-01 0.374D+00 0.664D+00 Coeff: 0.276D-02-0.366D-01-0.448D-01 0.415D-01 0.374D+00 0.664D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.91D-08 MaxDP=1.07D-06 DE=-2.08D-11 OVMax= 3.70D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264269707961 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 9.15D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264269707961 IErMin= 7 ErrMin= 9.15D-08 ErrMax= 9.15D-08 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 1.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.192D-02-0.191D-01-0.249D-01-0.447D-01 0.736D-01 0.307D+00 Coeff-Com: 0.706D+00 Coeff: 0.192D-02-0.191D-01-0.249D-01-0.447D-01 0.736D-01 0.307D+00 Coeff: 0.706D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=5.78D-07 DE=-9.55D-12 OVMax= 2.00D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264269707961 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.83D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264269707961 IErMin= 8 ErrMin= 4.83D-08 ErrMax= 4.83D-08 EMaxC= 1.00D-01 BMatC= 4.43D-13 BMatP= 1.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.634D-03-0.441D-02-0.634D-02-0.320D-01-0.265D-01 0.528D-01 Coeff-Com: 0.367D+00 0.649D+00 Coeff: 0.634D-03-0.441D-02-0.634D-02-0.320D-01-0.265D-01 0.528D-01 Coeff: 0.367D+00 0.649D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.36D-08 MaxDP=3.13D-07 DE=-8.53D-13 OVMax= 1.07D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264269707964 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264269707964 IErMin= 9 ErrMin= 2.28D-08 ErrMax= 2.28D-08 EMaxC= 1.00D-01 BMatC= 4.72D-14 BMatP= 4.43D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.401D-03 0.435D-02 0.542D-02 0.543D-02-0.250D-01-0.672D-01 Coeff-Com: -0.108D+00 0.115D+00 0.107D+01 Coeff: -0.401D-03 0.435D-02 0.542D-02 0.543D-02-0.250D-01-0.672D-01 Coeff: -0.108D+00 0.115D+00 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.69D-07 DE=-2.67D-12 OVMax= 9.22D-07 Cycle 13 Pass 1 IDiag 1: E= -250.264269707966 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 9.89D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264269707966 IErMin=10 ErrMin= 9.89D-09 ErrMax= 9.89D-09 EMaxC= 1.00D-01 BMatC= 7.99D-15 BMatP= 4.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.140D-02 0.182D-02 0.496D-02-0.229D-02-0.203D-01 Coeff-Com: -0.644D-01-0.646D-01 0.225D+00 0.919D+00 Coeff: -0.156D-03 0.140D-02 0.182D-02 0.496D-02-0.229D-02-0.203D-01 Coeff: -0.644D-01-0.646D-01 0.225D+00 0.919D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.82D-09 MaxDP=9.05D-08 DE=-1.53D-12 OVMax= 3.12D-07 SCF Done: E(UB+HF-LYP) = -250.264269708 A.U. after 13 cycles Convg = 0.3824D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487080179833D+02 PE=-1.025403912134D+03 EE= 2.985295476991D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:39:42 2008, MaxMem= 62914560 cpu: 42.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5961. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:39:44 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:39:45 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:39:51 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34912599D+00-7.05133042D-03 4.13939555D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154799 0.000126511 0.000287070 2 6 -0.000045943 -0.000062390 -0.000097632 3 6 0.000009934 0.000013788 0.000051760 4 6 0.000026401 0.000003751 -0.000042590 5 6 0.000041656 -0.000091943 0.000096928 6 7 0.000266441 -0.000038023 -0.000276882 7 1 0.000003750 -0.000000441 -0.000003176 8 1 0.000036791 -0.000040399 -0.000048487 9 1 -0.000001898 -0.000020440 0.000000142 10 1 -0.000002277 0.000002625 0.000008051 11 1 -0.000054700 0.000133034 -0.000050769 12 1 -0.000020111 0.000134567 -0.000195391 13 1 -0.000046777 -0.000084067 0.000197595 14 1 0.000076332 -0.000080477 -0.000054774 15 1 -0.000134800 0.000003905 0.000128156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287070 RMS 0.000104999 Leave Link 716 at Thu Jun 5 22:39:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000194305 RMS 0.000051426 Search for a local minimum. Step number 27 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 23 24 25 26 27 Trust test= 1.52D+00 RLast= 7.51D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00025 0.00063 0.00187 0.00269 0.00638 Eigenvalues --- 0.01064 0.01227 0.01514 0.01592 0.01679 Eigenvalues --- 0.01863 0.01987 0.02135 0.05401 0.06632 Eigenvalues --- 0.07815 0.11393 0.14640 0.15361 0.15936 Eigenvalues --- 0.16005 0.16058 0.16985 0.20434 0.21739 Eigenvalues --- 0.25563 0.35251 0.35345 0.35356 0.35391 Eigenvalues --- 0.35522 0.38490 0.38723 0.39749 0.41568 Eigenvalues --- 0.44142 0.45675 0.60681 0.612901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.89252369D-06. Quartic linear search produced a step of 1.03796. Iteration 1 RMS(Cart)= 0.00710667 RMS(Int)= 0.00072854 Iteration 2 RMS(Cart)= 0.00036381 RMS(Int)= 0.00006823 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00006810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67632 -0.00008 0.00054 -0.00002 0.00052 2.67684 R2 2.51519 0.00019 -0.00067 0.00010 -0.00055 2.51464 R3 2.05190 -0.00001 0.00002 -0.00002 -0.00001 2.05189 R4 6.27054 0.00000 0.01470 0.00114 0.01580 6.28634 R5 2.66586 0.00005 -0.00040 -0.00003 -0.00041 2.66545 R6 2.05060 0.00000 0.00000 0.00000 0.00001 2.05061 R7 2.66549 0.00004 0.00010 0.00002 0.00014 2.66563 R8 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05289 R9 2.67695 -0.00001 -0.00026 -0.00007 -0.00033 2.67662 R10 2.05065 0.00000 0.00003 0.00001 0.00004 2.05069 R11 2.51475 -0.00003 0.00055 0.00012 0.00067 2.51541 R12 2.05379 -0.00002 -0.00006 -0.00003 -0.00010 2.05369 R13 6.48886 -0.00006 -0.00959 -0.01029 -0.01983 6.46903 R14 4.77967 0.00000 0.01075 0.00082 0.01161 4.79128 R15 7.82018 -0.00003 0.00329 -0.00594 -0.00269 7.81749 R16 1.41465 0.00004 -0.00017 0.00002 -0.00015 1.41451 R17 1.40829 0.00000 0.00001 0.00000 0.00001 1.40831 A1 2.00008 0.00002 -0.00009 0.00002 -0.00010 1.99999 A2 2.18017 0.00002 -0.00091 -0.00009 -0.00099 2.17918 A3 2.10293 -0.00004 0.00100 0.00007 0.00109 2.10402 A4 1.34727 -0.00007 0.00233 0.00024 0.00257 1.34984 A5 2.07543 0.00000 0.00001 0.00007 0.00008 2.07551 A6 2.06937 0.00000 -0.00033 -0.00010 -0.00043 2.06894 A7 2.13838 0.00000 0.00032 0.00003 0.00036 2.13873 A8 2.11323 0.00000 -0.00011 -0.00009 -0.00019 2.11304 A9 2.08492 0.00000 0.00012 0.00008 0.00020 2.08512 A10 2.08504 0.00000 -0.00001 0.00001 -0.00001 2.08503 A11 2.07639 0.00001 0.00030 0.00010 0.00040 2.07679 A12 2.13784 -0.00001 -0.00010 -0.00008 -0.00018 2.13766 A13 2.06895 0.00000 -0.00020 -0.00002 -0.00022 2.06874 A14 1.99900 0.00002 -0.00035 -0.00001 -0.00039 1.99861 A15 2.18094 0.00003 -0.00002 0.00009 0.00010 2.18104 A16 2.10325 -0.00005 0.00037 -0.00008 0.00029 2.10353 A17 0.13198 -0.00007 -0.00595 -0.00206 -0.00800 0.12398 A18 2.30224 -0.00005 0.00024 -0.00010 0.00019 2.30243 A19 3.11104 0.00007 0.00514 0.00209 0.00718 3.11822 A20 1.96577 0.00013 -0.00313 -0.00012 -0.00328 1.96249 A21 1.10586 0.00015 0.00209 0.00182 0.00387 1.10973 A22 1.69192 -0.00014 0.00161 -0.00352 -0.00192 1.68999 A23 1.67125 -0.00015 -0.00943 -0.00110 -0.01050 1.66074 A24 1.53401 -0.00012 -0.00320 -0.00247 -0.00566 1.52835 A25 1.73614 -0.00013 -0.00523 -0.00131 -0.00653 1.72961 A26 3.03076 0.00003 -0.00020 0.00011 -0.00010 3.03066 A27 3.10342 -0.00002 0.00633 -0.00076 0.00572 3.10914 D1 -0.00178 0.00004 -0.00066 0.00031 -0.00029 -0.00207 D2 3.14004 0.00003 -0.00074 0.00032 -0.00034 3.13970 D3 -3.14157 -0.00001 0.00018 -0.00039 -0.00025 3.14137 D4 0.00025 -0.00002 0.00011 -0.00038 -0.00030 -0.00005 D5 1.64008 -0.00001 -0.03099 0.00687 -0.02415 1.61593 D6 -1.59378 0.00000 -0.03134 0.00684 -0.02454 -1.61831 D7 0.00189 -0.00003 0.00062 -0.00016 0.00027 0.00216 D8 3.00027 -0.00002 -0.01439 0.00039 -0.01405 2.98622 D9 -3.14142 0.00002 -0.00018 0.00051 0.00022 -3.14119 D10 -0.14304 0.00003 -0.01520 0.00106 -0.01409 -0.15713 D11 -1.46882 -0.00002 -0.03108 0.00679 -0.02430 -1.49312 D12 0.00081 -0.00002 0.00040 -0.00055 -0.00009 0.00072 D13 -3.14057 -0.00002 0.00019 0.00007 0.00025 -3.14032 D14 -3.14101 -0.00001 0.00048 -0.00056 -0.00003 -3.14105 D15 0.00079 -0.00001 0.00027 0.00006 0.00030 0.00109 D16 0.00038 -0.00001 0.00001 0.00060 0.00052 0.00090 D17 -3.14149 0.00000 0.00016 0.00015 0.00021 -3.14127 D18 -3.14142 -0.00002 0.00022 -0.00003 0.00019 -3.14123 D19 -0.00010 -0.00001 0.00038 -0.00048 -0.00012 -0.00023 D20 -0.00050 0.00002 -0.00012 -0.00040 -0.00054 -0.00104 D21 3.14050 0.00001 0.00077 -0.00068 -0.00009 3.14040 D22 3.14136 0.00001 -0.00027 0.00003 -0.00024 3.14111 D23 -0.00083 0.00000 0.00062 -0.00025 0.00021 -0.00063 D24 2.29638 -0.00001 -0.00846 0.00344 -0.00513 2.29125 D25 -0.85098 -0.00002 -0.00790 0.00450 -0.00337 -0.85436 D26 -0.00073 0.00000 -0.00022 0.00021 0.00016 -0.00058 D27 2.98978 -0.00002 0.00067 -0.00018 0.00041 2.99019 D28 3.14143 0.00002 -0.00107 0.00047 -0.00027 3.14116 D29 -0.15124 -0.00001 -0.00018 0.00008 -0.00002 -0.15126 D30 -0.79364 0.00002 -0.01357 0.00601 -0.00754 -0.80118 D31 1.61883 0.00002 -0.02919 0.00720 -0.02193 1.59690 D32 1.48496 0.00003 -0.02746 0.00756 -0.01988 1.46508 D33 2.43663 0.00001 0.00920 0.00520 0.01444 2.45107 D34 2.13521 0.00003 -0.00484 0.00565 0.00082 2.13604 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.033568 0.001800 NO RMS Displacement 0.007471 0.001200 NO Predicted change in Energy=-2.528896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:39:54 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048024 0.053086 -0.266679 2 6 0 0.034684 0.071057 1.147314 3 6 0 1.305533 0.018004 1.756930 4 6 0 2.482254 -0.051121 0.982127 5 6 0 2.374465 -0.065817 -0.430096 6 7 0 1.126236 -0.011917 -0.889275 7 1 0 1.379305 0.030064 2.840696 8 1 0 -0.972660 0.089549 -0.834754 9 1 0 -0.885532 0.125114 1.719855 10 1 0 3.471197 -0.093140 1.426918 11 1 0 3.214067 -0.115996 -1.118290 12 1 0 1.032475 0.311086 -3.402303 13 1 0 1.013619 -0.419663 -3.563359 14 1 0 4.730354 -0.228080 -2.908440 15 1 0 5.098979 0.311157 -2.549655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416524 0.000000 3 C 2.434819 1.410497 0.000000 4 C 2.823594 2.456178 1.410592 0.000000 5 C 2.430904 2.825161 2.435719 1.416407 0.000000 6 N 1.330691 2.312157 2.652442 2.311378 1.331100 7 H 3.419587 2.162689 1.086340 2.162722 3.420178 8 H 1.085813 2.223438 3.451392 3.906056 3.375075 9 H 2.157064 1.085137 2.193994 3.452142 3.909773 10 H 3.908270 3.451777 2.193482 1.085179 2.156866 11 H 3.375658 3.908507 3.453600 2.225199 1.086766 12 H 3.326587 4.663928 5.174761 4.632092 3.282835 13 H 3.495522 4.836276 5.346236 4.791049 3.434304 14 H 5.467253 6.211920 5.792723 4.496864 3.423263 15 H 5.636507 6.274736 5.746551 4.410440 3.472407 6 7 8 9 10 6 N 0.000000 7 H 3.738782 0.000000 8 H 2.102054 4.363967 0.000000 9 H 3.297506 2.528795 2.556342 0.000000 10 H 3.296998 2.527837 4.989629 4.372017 0.000000 11 H 2.102931 4.365920 4.201348 4.991985 2.558266 12 H 2.535435 6.258937 3.265265 5.472645 5.425140 13 H 2.707335 6.430233 3.413192 5.640559 5.572179 14 H 4.136837 6.659485 6.076630 7.285879 4.516527 15 H 4.317861 6.555217 6.313065 7.353753 4.315815 11 12 13 14 15 11 H 0.000000 12 H 3.187234 0.000000 13 H 3.303415 0.748524 0.000000 14 H 2.348686 3.769471 3.778855 0.000000 15 H 2.405027 4.154932 4.272219 0.745243 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9522829 3.4659105 2.0474597 Leave Link 202 at Thu Jun 5 22:39:56 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9187153372 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:39:57 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:39:59 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:40:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.311165208100 Leave Link 401 at Thu Jun 5 22:40:03 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264239126773 DIIS: error= 5.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264239126773 IErMin= 1 ErrMin= 5.16D-04 ErrMax= 5.16D-04 EMaxC= 1.00D-01 BMatC= 4.31D-05 BMatP= 4.31D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.81D-05 MaxDP=8.72D-04 OVMax= 1.22D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264260132608 Delta-E= -0.000021005835 Rises=F Damp=F DIIS: error= 4.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264260132608 IErMin= 2 ErrMin= 4.60D-05 ErrMax= 4.60D-05 EMaxC= 1.00D-01 BMatC= 4.94D-07 BMatP= 4.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-01 0.106D+01 Coeff: -0.627D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.56D-05 MaxDP=2.19D-04 DE=-2.10D-05 OVMax= 3.49D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264260134622 Delta-E= -0.000000002014 Rises=F Damp=F DIIS: error= 6.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264260134622 IErMin= 2 ErrMin= 4.60D-05 ErrMax= 6.44D-05 EMaxC= 1.00D-01 BMatC= 8.78D-07 BMatP= 4.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-01 0.674D+00 0.373D+00 Coeff: -0.465D-01 0.674D+00 0.373D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.97D-06 MaxDP=1.46D-04 DE=-2.01D-09 OVMax= 2.83D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -250.264273396293 Delta-E= -0.000013261671 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264273396293 IErMin= 1 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 9.79D-08 BMatP= 9.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.97D-06 MaxDP=1.46D-04 DE=-1.33D-05 OVMax= 1.31D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264273432853 Delta-E= -0.000000036560 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264273432853 IErMin= 2 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 6.67D-08 BMatP= 9.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D+00 0.573D+00 Coeff: 0.427D+00 0.573D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.32D-06 MaxDP=5.62D-05 DE=-3.66D-08 OVMax= 1.15D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264273442009 Delta-E= -0.000000009157 Rises=F Damp=F DIIS: error= 1.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264273442009 IErMin= 3 ErrMin= 1.45D-05 ErrMax= 1.45D-05 EMaxC= 1.00D-01 BMatC= 3.71D-08 BMatP= 6.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.374D-01 0.433D+00 0.605D+00 Coeff: -0.374D-01 0.433D+00 0.605D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.47D-05 DE=-9.16D-09 OVMax= 4.79D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264273453448 Delta-E= -0.000000011439 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264273453448 IErMin= 4 ErrMin= 1.34D-06 ErrMax= 1.34D-06 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 3.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-01 0.169D+00 0.254D+00 0.600D+00 Coeff: -0.227D-01 0.169D+00 0.254D+00 0.600D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=4.44D-06 DE=-1.14D-08 OVMax= 6.78D-06 Cycle 8 Pass 1 IDiag 1: E= -250.264273453539 Delta-E= -0.000000000091 Rises=F Damp=F DIIS: error= 8.43D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264273453539 IErMin= 5 ErrMin= 8.43D-07 ErrMax= 8.43D-07 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.670D-02 0.281D-01 0.517D-01 0.374D+00 0.553D+00 Coeff: -0.670D-02 0.281D-01 0.517D-01 0.374D+00 0.553D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=2.12D-06 DE=-9.08D-11 OVMax= 4.13D-06 Cycle 9 Pass 1 IDiag 1: E= -250.264273453580 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264273453580 IErMin= 6 ErrMin= 2.86D-07 ErrMax= 2.86D-07 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 1.29D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.349D-01-0.463D-01 0.395D-01 0.313D+00 0.726D+00 Coeff: 0.254D-02-0.349D-01-0.463D-01 0.395D-01 0.313D+00 0.726D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.99D-08 MaxDP=9.92D-07 DE=-4.08D-11 OVMax= 2.89D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264273453588 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264273453588 IErMin= 7 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 2.70D-12 BMatP= 2.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.199D-01-0.283D-01-0.347D-01 0.707D-01 0.350D+00 Coeff-Com: 0.660D+00 Coeff: 0.205D-02-0.199D-01-0.283D-01-0.347D-01 0.707D-01 0.350D+00 Coeff: 0.660D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=4.46D-07 DE=-8.01D-12 OVMax= 1.34D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264273453589 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.31D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264273453589 IErMin= 8 ErrMin= 4.31D-08 ErrMax= 4.31D-08 EMaxC= 1.00D-01 BMatC= 4.92D-13 BMatP= 2.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.735D-03-0.511D-02-0.802D-02-0.258D-01-0.152D-01 0.670D-01 Coeff-Com: 0.333D+00 0.654D+00 Coeff: 0.735D-03-0.511D-02-0.802D-02-0.258D-01-0.152D-01 0.670D-01 Coeff: 0.333D+00 0.654D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=2.18D-07 DE=-1.93D-12 OVMax= 7.76D-07 Cycle 12 Pass 1 IDiag 1: E= -250.264273453590 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264273453590 IErMin= 9 ErrMin= 2.25D-08 ErrMax= 2.25D-08 EMaxC= 1.00D-01 BMatC= 4.35D-14 BMatP= 4.92D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-03 0.356D-02 0.488D-02 0.422D-02-0.158D-01-0.610D-01 Coeff-Com: -0.970D-01 0.771D-01 0.108D+01 Coeff: -0.346D-03 0.356D-02 0.488D-02 0.422D-02-0.158D-01-0.610D-01 Coeff: -0.970D-01 0.771D-01 0.108D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.38D-09 MaxDP=1.88D-07 DE=-5.68D-14 OVMax= 6.71D-07 SCF Done: E(UB+HF-LYP) = -250.264273454 A.U. after 12 cycles Convg = 0.8385D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487082218618D+02 PE=-1.025437355715D+03 EE= 2.985461450623D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:40:23 2008, MaxMem= 62914560 cpu: 38.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:40:25 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:40:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:40:33 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34861827D+00-6.67106764D-03 4.10512755D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256667 0.000155039 0.000582066 2 6 -0.000181243 -0.000049881 -0.000235660 3 6 0.000097880 -0.000024670 0.000032071 4 6 0.000125393 0.000042557 0.000065302 5 6 -0.000324707 -0.000123399 0.000046006 6 7 0.000615219 -0.000063608 -0.000364206 7 1 -0.000001185 0.000007154 -0.000000374 8 1 0.000082428 -0.000040426 -0.000138489 9 1 0.000013759 -0.000030441 0.000023893 10 1 -0.000011398 0.000004671 0.000013650 11 1 -0.000056756 0.000151283 -0.000074995 12 1 -0.000011891 0.000161235 -0.000178497 13 1 -0.000063635 -0.000112148 0.000186930 14 1 0.000094155 -0.000079783 -0.000068610 15 1 -0.000121353 0.000002417 0.000110914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615219 RMS 0.000176920 Leave Link 716 at Thu Jun 5 22:40:34 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000309387 RMS 0.000075671 Search for a local minimum. Step number 28 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 Trust test= 1.48D+00 RLast= 6.72D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00073 0.00169 0.00210 0.00482 Eigenvalues --- 0.01063 0.01235 0.01511 0.01592 0.01676 Eigenvalues --- 0.01854 0.01989 0.02139 0.05158 0.06193 Eigenvalues --- 0.07790 0.11016 0.14655 0.15357 0.15933 Eigenvalues --- 0.16005 0.16067 0.17217 0.20076 0.21817 Eigenvalues --- 0.25943 0.35251 0.35345 0.35357 0.35392 Eigenvalues --- 0.35528 0.38490 0.38687 0.39829 0.41681 Eigenvalues --- 0.44811 0.45674 0.60176 0.685191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.33560411D-06. Quartic linear search produced a step of 0.89344. Iteration 1 RMS(Cart)= 0.00762237 RMS(Int)= 0.00094606 Iteration 2 RMS(Cart)= 0.00123171 RMS(Int)= 0.00008437 Iteration 3 RMS(Cart)= 0.00004441 RMS(Int)= 0.00007531 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67684 -0.00017 0.00046 -0.00017 0.00029 2.67714 R2 2.51464 0.00031 -0.00049 0.00023 -0.00024 2.51440 R3 2.05189 0.00000 -0.00001 -0.00002 -0.00002 2.05187 R4 6.28634 0.00002 0.01411 0.00211 0.01618 6.30252 R5 2.66545 0.00014 -0.00037 0.00007 -0.00028 2.66517 R6 2.05061 0.00000 0.00001 0.00001 0.00001 2.05062 R7 2.66563 0.00003 0.00013 -0.00002 0.00013 2.66576 R8 2.05289 0.00000 -0.00001 -0.00001 -0.00002 2.05287 R9 2.67662 0.00007 -0.00029 0.00001 -0.00028 2.67634 R10 2.05069 -0.00001 0.00003 0.00000 0.00004 2.05073 R11 2.51541 -0.00026 0.00060 -0.00006 0.00053 2.51595 R12 2.05369 0.00000 -0.00009 -0.00001 -0.00010 2.05360 R13 6.46903 0.00001 -0.01772 -0.00886 -0.02652 6.44251 R14 4.79128 -0.00003 0.01037 0.00220 0.01262 4.80390 R15 7.81749 -0.00006 -0.00240 -0.00443 -0.00689 7.81060 R16 1.41451 0.00007 -0.00013 0.00003 -0.00010 1.41441 R17 1.40831 0.00000 0.00001 0.00000 0.00001 1.40832 A1 1.99999 0.00004 -0.00009 0.00004 -0.00009 1.99990 A2 2.17918 0.00008 -0.00088 0.00016 -0.00071 2.17847 A3 2.10402 -0.00012 0.00097 -0.00020 0.00079 2.10481 A4 1.34984 -0.00015 0.00230 -0.00025 0.00204 1.35189 A5 2.07551 -0.00004 0.00007 0.00004 0.00011 2.07562 A6 2.06894 0.00005 -0.00039 0.00000 -0.00039 2.06855 A7 2.13873 -0.00001 0.00032 -0.00004 0.00028 2.13902 A8 2.11304 0.00002 -0.00017 -0.00003 -0.00018 2.11286 A9 2.08512 -0.00001 0.00017 0.00002 0.00019 2.08531 A10 2.08503 -0.00001 -0.00001 0.00000 -0.00001 2.08502 A11 2.07679 -0.00005 0.00036 0.00000 0.00035 2.07714 A12 2.13766 0.00001 -0.00016 -0.00002 -0.00018 2.13748 A13 2.06874 0.00004 -0.00019 0.00002 -0.00017 2.06857 A14 1.99861 0.00008 -0.00035 0.00008 -0.00031 1.99831 A15 2.18104 -0.00001 0.00009 0.00005 0.00017 2.18121 A16 2.10353 -0.00007 0.00026 -0.00012 0.00013 2.10367 A17 0.12398 -0.00012 -0.00715 -0.00225 -0.00940 0.11458 A18 2.30243 -0.00005 0.00017 -0.00012 0.00011 2.30254 A19 3.11822 0.00007 0.00642 0.00216 0.00852 3.12674 A20 1.96249 0.00015 -0.00293 0.00014 -0.00282 1.95966 A21 1.10973 0.00016 0.00346 0.00212 0.00553 1.11525 A22 1.68999 -0.00014 -0.00172 -0.00530 -0.00701 1.68298 A23 1.66074 -0.00015 -0.00939 -0.00037 -0.00975 1.65099 A24 1.52835 -0.00010 -0.00506 -0.00275 -0.00779 1.52056 A25 1.72961 -0.00013 -0.00583 -0.00129 -0.00712 1.72249 A26 3.03066 0.00004 -0.00009 0.00013 0.00003 3.03069 A27 3.10914 -0.00002 0.00511 -0.00056 0.00472 3.11385 D1 -0.00207 0.00005 -0.00026 0.00008 -0.00010 -0.00217 D2 3.13970 0.00004 -0.00030 0.00041 0.00019 3.13989 D3 3.14137 -0.00001 -0.00022 -0.00067 -0.00092 3.14045 D4 -0.00005 -0.00002 -0.00026 -0.00034 -0.00063 -0.00067 D5 1.61593 -0.00001 -0.02158 0.01351 -0.00810 1.60782 D6 -1.61831 0.00001 -0.02192 0.01379 -0.00816 -1.62647 D7 0.00216 -0.00003 0.00024 -0.00017 -0.00015 0.00201 D8 2.98622 -0.00002 -0.01255 -0.00026 -0.01286 2.97337 D9 -3.14119 0.00002 0.00020 0.00054 0.00063 -3.14057 D10 -0.15713 0.00003 -0.01259 0.00045 -0.01208 -0.16921 D11 -1.49312 -0.00001 -0.02171 0.01350 -0.00822 -1.50133 D12 0.00072 -0.00002 -0.00008 0.00018 0.00016 0.00089 D13 -3.14032 -0.00002 0.00022 -0.00024 -0.00004 -3.14036 D14 -3.14105 -0.00001 -0.00003 -0.00017 -0.00014 -3.14119 D15 0.00109 -0.00001 0.00027 -0.00058 -0.00034 0.00075 D16 0.00090 -0.00002 0.00047 -0.00037 0.00000 0.00091 D17 -3.14127 -0.00001 0.00019 -0.00033 -0.00025 -3.14153 D18 -3.14123 -0.00002 0.00017 0.00005 0.00020 -3.14103 D19 -0.00023 0.00000 -0.00011 0.00009 -0.00005 -0.00028 D20 -0.00104 0.00004 -0.00049 0.00029 -0.00022 -0.00126 D21 3.14040 0.00001 -0.00008 -0.00027 -0.00055 3.13985 D22 3.14111 0.00002 -0.00022 0.00025 0.00003 3.14114 D23 -0.00063 0.00000 0.00019 -0.00031 -0.00030 -0.00093 D24 2.29125 0.00000 -0.00458 0.00610 0.00139 2.29264 D25 -0.85436 -0.00002 -0.00301 0.00635 0.00338 -0.85098 D26 -0.00058 -0.00001 0.00014 -0.00002 0.00032 -0.00026 D27 2.99019 -0.00003 0.00036 -0.00039 -0.00011 2.99008 D28 3.14116 0.00002 -0.00024 0.00052 0.00063 -3.14140 D29 -0.15126 0.00000 -0.00002 0.00014 0.00020 -0.15106 D30 -0.80118 0.00002 -0.00673 0.00779 0.00109 -0.80009 D31 1.59690 0.00002 -0.01960 0.01403 -0.00552 1.59138 D32 1.46508 0.00003 -0.01777 0.01445 -0.00330 1.46178 D33 2.45107 0.00000 0.01290 0.00759 0.02053 2.47160 D34 2.13604 0.00002 0.00073 0.00746 0.00821 2.14424 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.049739 0.001800 NO RMS Displacement 0.008898 0.001200 NO Predicted change in Energy=-2.764002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:40:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050165 0.053269 -0.265558 2 6 0 0.037331 0.071729 1.148297 3 6 0 1.310003 0.018295 1.753715 4 6 0 2.484080 -0.051495 0.974850 5 6 0 2.371938 -0.066476 -0.436882 6 7 0 1.121904 -0.012405 -0.891929 7 1 0 1.387527 0.030752 2.837204 8 1 0 -0.977122 0.089179 -0.829848 9 1 0 -0.881166 0.126171 1.723567 10 1 0 3.474478 -0.093591 1.416431 11 1 0 3.209257 -0.116672 -1.127771 12 1 0 1.026581 0.311278 -3.411550 13 1 0 1.011624 -0.421026 -3.565556 14 1 0 4.733374 -0.226153 -2.890646 15 1 0 5.097310 0.310530 -2.523334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416679 0.000000 3 C 2.434900 1.410347 0.000000 4 C 2.823470 2.455982 1.410659 0.000000 5 C 2.431105 2.825293 2.435899 1.416258 0.000000 6 N 1.330564 2.312120 2.652500 2.311258 1.331381 7 H 3.419737 2.162665 1.086331 2.162766 3.420257 8 H 1.085801 2.223168 3.451197 3.905975 3.375627 9 H 2.156964 1.085143 2.194029 3.452104 3.909902 10 H 3.908166 3.451551 2.193452 1.085198 2.156641 11 H 3.375815 3.908593 3.453744 2.225117 1.086716 12 H 3.335149 4.672066 5.181325 4.636422 3.286538 13 H 3.498906 4.838643 5.345716 4.787480 3.429980 14 H 5.463645 6.201179 5.774887 4.475700 3.409228 15 H 5.626743 6.256300 5.720336 4.381475 3.452980 6 7 8 9 10 6 N 0.000000 7 H 3.738831 0.000000 8 H 2.102400 4.363743 0.000000 9 H 3.297319 2.529083 2.555486 0.000000 10 H 3.296926 2.527730 4.989581 4.371985 0.000000 11 H 2.103220 4.365944 4.202012 4.992060 2.558093 12 H 2.542115 6.265454 3.275567 5.481167 5.428215 13 H 2.706920 6.429677 3.420456 5.644192 5.567141 14 H 4.133192 6.638446 6.079152 7.275861 4.489244 15 H 4.309248 6.525039 6.309961 7.335689 4.280029 11 12 13 14 15 11 H 0.000000 12 H 3.187924 0.000000 13 H 3.296213 0.748472 0.000000 14 H 2.332948 3.781599 3.787467 0.000000 15 H 2.386386 4.166504 4.279513 0.745248 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9478143 3.4737082 2.0494372 Leave Link 202 at Thu Jun 5 22:40:37 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9391595090 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:40:39 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:40:41 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:40:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.311006304039 Leave Link 401 at Thu Jun 5 22:40:44 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264244271961 DIIS: error= 5.28D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264244271961 IErMin= 1 ErrMin= 5.28D-04 ErrMax= 5.28D-04 EMaxC= 1.00D-01 BMatC= 4.53D-05 BMatP= 4.53D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.28D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.16D-05 MaxDP=8.61D-04 OVMax= 1.24D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264266310631 Delta-E= -0.000022038670 Rises=F Damp=F DIIS: error= 4.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264266310631 IErMin= 2 ErrMin= 4.58D-05 ErrMax= 4.58D-05 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 4.53D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-01 0.106D+01 Coeff: -0.633D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.57D-05 MaxDP=2.17D-04 DE=-2.20D-05 OVMax= 3.49D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264266309543 Delta-E= 0.000000001088 Rises=F Damp=F DIIS: error= 6.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264266310631 IErMin= 2 ErrMin= 4.58D-05 ErrMax= 6.10D-05 EMaxC= 1.00D-01 BMatC= 9.19D-07 BMatP= 5.04D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.471D-01 0.680D+00 0.367D+00 Coeff: -0.471D-01 0.680D+00 0.367D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.97D-06 MaxDP=1.49D-04 DE= 1.09D-09 OVMax= 2.78D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -250.264277455316 Delta-E= -0.000011145773 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264277455316 IErMin= 1 ErrMin= 2.13D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.97D-06 MaxDP=1.49D-04 DE=-1.11D-05 OVMax= 1.43D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264277496652 Delta-E= -0.000000041336 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264277496652 IErMin= 2 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 6.06D-08 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.401D+00 0.599D+00 Coeff: 0.401D+00 0.599D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=5.21D-05 DE=-4.13D-08 OVMax= 1.07D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264277502561 Delta-E= -0.000000005909 Rises=F Damp=F DIIS: error= 1.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264277502561 IErMin= 3 ErrMin= 1.75D-05 ErrMax= 1.75D-05 EMaxC= 1.00D-01 BMatC= 4.18D-08 BMatP= 6.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.361D-01 0.461D+00 0.575D+00 Coeff: -0.361D-01 0.461D+00 0.575D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.62D-06 MaxDP=2.90D-05 DE=-5.91D-09 OVMax= 5.35D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264277515298 Delta-E= -0.000000012737 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264277515298 IErMin= 4 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 4.15D-10 BMatP= 4.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-01 0.179D+00 0.242D+00 0.602D+00 Coeff: -0.229D-01 0.179D+00 0.242D+00 0.602D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.65D-07 MaxDP=5.09D-06 DE=-1.27D-08 OVMax= 1.33D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264277515444 Delta-E= -0.000000000146 Rises=F Damp=F DIIS: error= 9.11D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264277515444 IErMin= 5 ErrMin= 9.11D-07 ErrMax= 9.11D-07 EMaxC= 1.00D-01 BMatC= 1.36D-10 BMatP= 4.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-02 0.286D-01 0.481D-01 0.359D+00 0.571D+00 Coeff: -0.679D-02 0.286D-01 0.481D-01 0.359D+00 0.571D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=2.71D-06 DE=-1.46D-10 OVMax= 1.01D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264277515504 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 4.15D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264277515504 IErMin= 6 ErrMin= 4.15D-07 ErrMax= 4.15D-07 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 1.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.320D-02-0.442D-01-0.534D-01 0.144D-01 0.340D+00 0.740D+00 Coeff: 0.320D-02-0.442D-01-0.534D-01 0.144D-01 0.340D+00 0.740D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=2.84D-06 DE=-6.08D-11 OVMax= 9.92D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264277515528 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 2.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264277515528 IErMin= 7 ErrMin= 2.14D-07 ErrMax= 2.14D-07 EMaxC= 1.00D-01 BMatC= 3.58D-12 BMatP= 2.85D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.227D-01-0.296D-01-0.527D-01 0.548D-01 0.320D+00 Coeff-Com: 0.728D+00 Coeff: 0.236D-02-0.227D-01-0.296D-01-0.527D-01 0.548D-01 0.320D+00 Coeff: 0.728D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.63D-08 MaxDP=1.38D-06 DE=-2.39D-11 OVMax= 4.83D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264277515533 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264277515533 IErMin= 8 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 3.58D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.692D-03-0.364D-02-0.584D-02-0.327D-01-0.405D-01 0.218D-01 Coeff-Com: 0.381D+00 0.679D+00 Coeff: 0.692D-03-0.364D-02-0.584D-02-0.327D-01-0.405D-01 0.218D-01 Coeff: 0.381D+00 0.679D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=7.59D-07 DE=-4.66D-12 OVMax= 2.65D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264277515536 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 5.56D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264277515536 IErMin= 9 ErrMin= 5.56D-08 ErrMax= 5.56D-08 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 1.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-03 0.634D-02 0.792D-02 0.101D-01-0.227D-01-0.893D-01 Coeff-Com: -0.146D+00 0.109D+00 0.113D+01 Coeff: -0.608D-03 0.634D-02 0.792D-02 0.101D-01-0.227D-01-0.893D-01 Coeff: -0.146D+00 0.109D+00 0.113D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.30D-08 MaxDP=5.84D-07 DE=-2.67D-12 OVMax= 2.03D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264277515536 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.25D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264277515536 IErMin=10 ErrMin= 1.25D-08 ErrMax= 1.25D-08 EMaxC= 1.00D-01 BMatC= 1.68D-14 BMatP= 1.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-03 0.230D-02 0.297D-02 0.626D-02-0.349D-02-0.300D-01 Coeff-Com: -0.782D-01-0.374D-01 0.356D+00 0.782D+00 Coeff: -0.254D-03 0.230D-02 0.297D-02 0.626D-02-0.349D-02-0.300D-01 Coeff: -0.782D-01-0.374D-01 0.356D+00 0.782D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.69D-09 MaxDP=1.13D-07 DE=-3.41D-13 OVMax= 3.93D-07 SCF Done: E(UB+HF-LYP) = -250.264277516 A.U. after 13 cycles Convg = 0.4690D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487083707722D+02 PE=-1.025478543144D+03 EE= 2.985667353476D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:41:06 2008, MaxMem= 62914560 cpu: 42.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:41:08 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:41:09 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:41:16 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34998722D+00-6.46491567D-03 4.05182457D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000262892 0.000117580 0.000738958 2 6 -0.000286087 -0.000052500 -0.000306502 3 6 0.000171717 -0.000007290 -0.000007772 4 6 0.000202664 0.000041218 0.000182433 5 6 -0.000664327 -0.000106789 -0.000021828 6 7 0.000824916 -0.000065576 -0.000374371 7 1 -0.000007748 0.000000957 0.000004246 8 1 0.000114385 -0.000020543 -0.000210353 9 1 0.000029850 -0.000030122 0.000045769 10 1 -0.000018983 0.000003874 0.000015687 11 1 -0.000042054 0.000148232 -0.000083752 12 1 -0.000011930 0.000169557 -0.000163865 13 1 -0.000067659 -0.000121842 0.000183563 14 1 0.000117504 -0.000079657 -0.000088042 15 1 -0.000099356 0.000002900 0.000085828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824916 RMS 0.000232783 Leave Link 716 at Thu Jun 5 22:41:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000462564 RMS 0.000098197 Search for a local minimum. Step number 29 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 Trust test= 1.47D+00 RLast= 5.21D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00071 0.00143 0.00203 0.00462 Eigenvalues --- 0.01060 0.01244 0.01509 0.01591 0.01672 Eigenvalues --- 0.01856 0.01990 0.02117 0.04835 0.06013 Eigenvalues --- 0.07810 0.10810 0.14689 0.15356 0.15930 Eigenvalues --- 0.16005 0.16071 0.17258 0.19760 0.21852 Eigenvalues --- 0.26038 0.35251 0.35345 0.35357 0.35394 Eigenvalues --- 0.35539 0.38490 0.38644 0.39839 0.41671 Eigenvalues --- 0.45046 0.45670 0.58445 0.745341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.18406837D-06. Quartic linear search produced a step of 0.84684. Iteration 1 RMS(Cart)= 0.00748838 RMS(Int)= 0.00158731 Iteration 2 RMS(Cart)= 0.00227251 RMS(Int)= 0.00021435 Iteration 3 RMS(Cart)= 0.00017177 RMS(Int)= 0.00006493 Iteration 4 RMS(Cart)= 0.00000275 RMS(Int)= 0.00006490 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67714 -0.00021 0.00025 -0.00032 -0.00007 2.67706 R2 2.51440 0.00033 -0.00020 0.00040 0.00021 2.51462 R3 2.05187 0.00001 -0.00002 -0.00001 -0.00003 2.05183 R4 6.30252 0.00003 0.01370 0.00000 0.01366 6.31618 R5 2.66517 0.00020 -0.00024 0.00019 -0.00003 2.66514 R6 2.05062 0.00000 0.00001 0.00000 0.00001 2.05064 R7 2.66576 0.00000 0.00011 -0.00007 0.00005 2.66581 R8 2.05287 0.00000 -0.00001 0.00000 -0.00001 2.05285 R9 2.67634 0.00016 -0.00024 0.00014 -0.00010 2.67624 R10 2.05073 -0.00001 0.00003 -0.00001 0.00002 2.05074 R11 2.51595 -0.00046 0.00045 -0.00029 0.00016 2.51611 R12 2.05360 0.00001 -0.00008 0.00002 -0.00007 2.05353 R13 6.44251 0.00009 -0.02246 -0.00288 -0.02528 6.41722 R14 4.80390 -0.00005 0.01069 -0.00012 0.01062 4.81452 R15 7.81060 -0.00007 -0.00583 0.00009 -0.00580 7.80480 R16 1.41441 0.00008 -0.00008 0.00008 -0.00001 1.41440 R17 1.40832 0.00000 0.00001 0.00000 0.00000 1.40832 A1 1.99990 0.00006 -0.00007 0.00007 -0.00004 1.99986 A2 2.17847 0.00011 -0.00060 0.00046 -0.00012 2.17835 A3 2.10481 -0.00018 0.00067 -0.00053 0.00016 2.10497 A4 1.35189 -0.00020 0.00173 -0.00046 0.00127 1.35316 A5 2.07562 -0.00007 0.00009 0.00002 0.00011 2.07573 A6 2.06855 0.00009 -0.00033 0.00014 -0.00019 2.06836 A7 2.13902 -0.00002 0.00024 -0.00016 0.00008 2.13910 A8 2.11286 0.00003 -0.00015 0.00002 -0.00012 2.11275 A9 2.08531 -0.00003 0.00016 -0.00004 0.00011 2.08542 A10 2.08502 -0.00001 -0.00001 0.00002 0.00000 2.08502 A11 2.07714 -0.00011 0.00030 -0.00012 0.00018 2.07732 A12 2.13748 0.00003 -0.00015 0.00004 -0.00011 2.13736 A13 2.06857 0.00008 -0.00014 0.00008 -0.00006 2.06850 A14 1.99831 0.00012 -0.00026 0.00019 -0.00010 1.99821 A15 2.18121 -0.00005 0.00015 -0.00002 0.00016 2.18136 A16 2.10367 -0.00008 0.00011 -0.00017 -0.00005 2.10361 A17 0.11458 -0.00015 -0.00796 -0.00177 -0.00973 0.10485 A18 2.30254 -0.00004 0.00009 -0.00018 -0.00003 2.30251 A19 3.12674 0.00006 0.00722 0.00155 0.00871 3.13546 A20 1.95966 0.00014 -0.00239 0.00021 -0.00221 1.95745 A21 1.11525 0.00015 0.00468 0.00157 0.00620 1.12145 A22 1.68298 -0.00014 -0.00594 -0.00548 -0.01139 1.67160 A23 1.65099 -0.00015 -0.00825 0.00068 -0.00759 1.64340 A24 1.52056 -0.00007 -0.00660 -0.00213 -0.00870 1.51186 A25 1.72249 -0.00011 -0.00603 -0.00075 -0.00679 1.71571 A26 3.03069 0.00003 0.00003 0.00003 0.00005 3.03075 A27 3.11385 -0.00002 0.00399 -0.00096 0.00317 3.11702 D1 -0.00217 0.00005 -0.00009 0.00047 0.00044 -0.00173 D2 3.13989 0.00003 0.00016 0.00055 0.00078 3.14067 D3 3.14045 0.00000 -0.00078 -0.00025 -0.00106 3.13939 D4 -0.00067 -0.00001 -0.00053 -0.00017 -0.00072 -0.00139 D5 1.60782 0.00000 -0.00686 0.01746 0.01056 1.61839 D6 -1.62647 0.00001 -0.00691 0.01747 0.01054 -1.61593 D7 0.00201 -0.00003 -0.00013 -0.00026 -0.00058 0.00143 D8 2.97337 -0.00002 -0.01089 0.00068 -0.01024 2.96312 D9 -3.14057 0.00001 0.00053 0.00042 0.00085 -3.13972 D10 -0.16921 0.00002 -0.01023 0.00136 -0.00881 -0.17802 D11 -1.50133 -0.00001 -0.00696 0.01712 0.01017 -1.49117 D12 0.00089 -0.00002 0.00014 -0.00042 -0.00022 0.00067 D13 -3.14036 -0.00002 -0.00003 -0.00009 -0.00013 -3.14049 D14 -3.14119 -0.00001 -0.00012 -0.00050 -0.00058 3.14142 D15 0.00075 -0.00001 -0.00029 -0.00017 -0.00048 0.00026 D16 0.00091 -0.00002 0.00000 0.00011 0.00003 0.00094 D17 -3.14153 0.00000 -0.00021 0.00003 -0.00027 3.14139 D18 -3.14103 -0.00002 0.00017 -0.00022 -0.00006 -3.14109 D19 -0.00028 -0.00001 -0.00004 -0.00030 -0.00036 -0.00064 D20 -0.00126 0.00003 -0.00018 0.00012 -0.00008 -0.00134 D21 3.13985 0.00001 -0.00046 -0.00046 -0.00108 3.13878 D22 3.14114 0.00002 0.00002 0.00019 0.00021 3.14135 D23 -0.00093 0.00000 -0.00026 -0.00038 -0.00079 -0.00172 D24 2.29264 0.00000 0.00117 0.00618 0.00723 2.29986 D25 -0.85098 -0.00002 0.00286 0.00665 0.00956 -0.84142 D26 -0.00026 -0.00001 0.00027 -0.00004 0.00039 0.00013 D27 2.99008 -0.00002 -0.00010 -0.00064 -0.00081 2.98927 D28 -3.14140 0.00001 0.00053 0.00051 0.00134 -3.14005 D29 -0.15106 0.00000 0.00017 -0.00010 0.00014 -0.15092 D30 -0.80009 0.00002 0.00092 0.00837 0.00934 -0.79075 D31 1.59138 0.00002 -0.00468 0.01752 0.01288 1.60425 D32 1.46178 0.00003 -0.00279 0.01757 0.01480 1.47658 D33 2.47160 0.00000 0.01739 0.00657 0.02399 2.49559 D34 2.14424 0.00002 0.00695 0.00716 0.01412 2.15836 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.056831 0.001800 NO RMS Displacement 0.009935 0.001200 NO Predicted change in Energy=-2.760697D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:41:20 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051549 0.052998 -0.265121 2 6 0 0.040262 0.071965 1.148415 3 6 0 1.314707 0.018922 1.750090 4 6 0 2.486412 -0.051252 0.967645 5 6 0 2.370187 -0.066990 -0.443694 6 7 0 1.118707 -0.013279 -0.895049 7 1 0 1.395551 0.031892 2.833324 8 1 0 -0.980330 0.087649 -0.826452 9 1 0 -0.876609 0.126164 1.726308 10 1 0 3.478134 -0.092818 1.406315 11 1 0 3.205414 -0.116571 -1.137101 12 1 0 1.021182 0.311726 -3.420083 13 1 0 0.996781 -0.421514 -3.568302 14 1 0 4.738832 -0.223275 -2.872045 15 1 0 5.099272 0.307766 -2.493261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416641 0.000000 3 C 2.434932 1.410332 0.000000 4 C 2.823442 2.455913 1.410687 0.000000 5 C 2.431273 2.825362 2.436003 1.416203 0.000000 6 N 1.330678 2.312154 2.652586 2.311208 1.331468 7 H 3.419781 2.162714 1.086324 2.162787 3.420313 8 H 1.085783 2.223050 3.451157 3.905940 3.375852 9 H 2.156818 1.085149 2.194067 3.452094 3.909974 10 H 3.908149 3.451468 2.193419 1.085207 2.156559 11 H 3.375931 3.908621 3.453839 2.225126 1.086681 12 H 3.342377 4.678768 5.186770 4.640130 3.289701 13 H 3.497880 4.837962 5.346060 4.788623 3.431488 14 H 5.460781 6.190947 5.757380 4.454907 3.395849 15 H 5.617871 6.237868 5.693189 4.351299 3.433522 6 7 8 9 10 6 N 0.000000 7 H 3.738910 0.000000 8 H 2.102581 4.363700 0.000000 9 H 3.297308 2.529245 2.555156 0.000000 10 H 3.296892 2.527659 4.989561 4.371972 0.000000 11 H 2.103236 4.365996 4.202221 4.992088 2.558106 12 H 2.547732 6.270850 3.283776 5.488295 5.430874 13 H 2.706992 6.430040 3.418473 5.642910 5.568839 14 H 4.130122 6.617693 6.081935 7.266369 4.462145 15 H 4.301424 6.493548 6.307794 7.317711 4.242080 11 12 13 14 15 11 H 0.000000 12 H 3.188466 0.000000 13 H 3.298756 0.748468 0.000000 14 H 2.317927 3.795719 3.811432 0.000000 15 H 2.367685 4.182085 4.303254 0.745251 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9398465 3.4831415 2.0513178 Leave Link 202 at Thu Jun 5 22:41:22 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9576837057 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:41:24 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5962. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:41:25 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:41:27 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.310854511408 Leave Link 401 at Thu Jun 5 22:41:33 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264254099576 DIIS: error= 4.70D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264254099576 IErMin= 1 ErrMin= 4.70D-04 ErrMax= 4.70D-04 EMaxC= 1.00D-01 BMatC= 3.70D-05 BMatP= 3.70D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.70D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.54D-05 MaxDP=8.01D-04 OVMax= 1.10D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264272242487 Delta-E= -0.000018142911 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264272242487 IErMin= 2 ErrMin= 3.89D-05 ErrMax= 3.89D-05 EMaxC= 1.00D-01 BMatC= 3.99D-07 BMatP= 3.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.642D-01 0.106D+01 Coeff: -0.642D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.85D-04 DE=-1.81D-05 OVMax= 3.71D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264272257681 Delta-E= -0.000000015194 Rises=F Damp=F DIIS: error= 6.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264272257681 IErMin= 2 ErrMin= 3.89D-05 ErrMax= 6.05D-05 EMaxC= 1.00D-01 BMatC= 7.08D-07 BMatP= 3.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.476D-01 0.681D+00 0.367D+00 Coeff: -0.476D-01 0.681D+00 0.367D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.90D-06 MaxDP=1.28D-04 DE=-1.52D-08 OVMax= 2.36D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -250.264281369741 Delta-E= -0.000009112060 Rises=F Damp=F DIIS: error= 2.13D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264281369741 IErMin= 1 ErrMin= 2.13D-05 ErrMax= 2.13D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.90D-06 MaxDP=1.28D-04 DE=-9.11D-06 OVMax= 1.59D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264281415874 Delta-E= -0.000000046133 Rises=F Damp=F DIIS: error= 1.89D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264281415874 IErMin= 2 ErrMin= 1.89D-05 ErrMax= 1.89D-05 EMaxC= 1.00D-01 BMatC= 4.90D-08 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.354D+00 0.646D+00 Coeff: 0.354D+00 0.646D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=4.97D-05 DE=-4.61D-08 OVMax= 1.03D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264281417166 Delta-E= -0.000000001292 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264281417166 IErMin= 2 ErrMin= 1.89D-05 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 4.66D-08 BMatP= 4.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-01 0.504D+00 0.531D+00 Coeff: -0.350D-01 0.504D+00 0.531D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=3.14D-05 DE=-1.29D-09 OVMax= 5.94D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264281431343 Delta-E= -0.000000014177 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264281431343 IErMin= 4 ErrMin= 1.21D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 3.98D-10 BMatP= 4.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.217D-01 0.190D+00 0.219D+00 0.612D+00 Coeff: -0.217D-01 0.190D+00 0.219D+00 0.612D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.90D-07 MaxDP=4.81D-06 DE=-1.42D-08 OVMax= 1.84D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264281431531 Delta-E= -0.000000000188 Rises=F Damp=F DIIS: error= 8.86D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264281431531 IErMin= 5 ErrMin= 8.86D-07 ErrMax= 8.86D-07 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 3.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.646D-02 0.318D-01 0.447D-01 0.344D+00 0.586D+00 Coeff: -0.646D-02 0.318D-01 0.447D-01 0.344D+00 0.586D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.88D-07 MaxDP=3.86D-06 DE=-1.88D-10 OVMax= 1.43D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264281431607 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 5.87D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264281431607 IErMin= 6 ErrMin= 5.87D-07 ErrMax= 5.87D-07 EMaxC= 1.00D-01 BMatC= 3.46D-11 BMatP= 1.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-02-0.556D-01-0.578D-01-0.177D-01 0.379D+00 0.748D+00 Coeff: 0.391D-02-0.556D-01-0.578D-01-0.177D-01 0.379D+00 0.748D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=4.29D-06 DE=-7.62D-11 OVMax= 1.54D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264281431651 Delta-E= -0.000000000043 Rises=F Damp=F DIIS: error= 2.86D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264281431651 IErMin= 7 ErrMin= 2.86D-07 ErrMax= 2.86D-07 EMaxC= 1.00D-01 BMatC= 3.28D-12 BMatP= 3.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-02-0.228D-01-0.259D-01-0.726D-01 0.981D-02 0.240D+00 Coeff-Com: 0.869D+00 Coeff: 0.241D-02-0.228D-01-0.259D-01-0.726D-01 0.981D-02 0.240D+00 Coeff: 0.869D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.08D-08 MaxDP=2.29D-06 DE=-4.35D-11 OVMax= 8.23D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264281431660 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264281431660 IErMin= 8 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 3.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.653D-03-0.308D-02-0.459D-02-0.365D-01-0.589D-01-0.648D-03 Coeff-Com: 0.449D+00 0.654D+00 Coeff: 0.653D-03-0.308D-02-0.459D-02-0.365D-01-0.589D-01-0.648D-03 Coeff: 0.449D+00 0.654D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.52D-08 MaxDP=8.72D-07 DE=-8.92D-12 OVMax= 3.15D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264281431661 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 5.11D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264281431661 IErMin= 9 ErrMin= 5.11D-08 ErrMax= 5.11D-08 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.608D-03 0.698D-02 0.733D-02 0.118D-01-0.232D-01-0.802D-01 Coeff-Com: -0.129D+00 0.220D+00 0.987D+00 Coeff: -0.608D-03 0.698D-02 0.733D-02 0.118D-01-0.232D-01-0.802D-01 Coeff: -0.129D+00 0.220D+00 0.987D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=5.64D-07 DE=-1.14D-12 OVMax= 2.03D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264281431662 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.61D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264281431662 IErMin=10 ErrMin= 8.61D-09 ErrMax= 8.61D-09 EMaxC= 1.00D-01 BMatC= 8.89D-15 BMatP= 1.61D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.152D-03 0.139D-02 0.154D-02 0.491D-02 0.664D-03-0.136D-01 Coeff-Com: -0.546D-01-0.219D-01 0.173D+00 0.909D+00 Coeff: -0.152D-03 0.139D-02 0.154D-02 0.491D-02 0.664D-03-0.136D-01 Coeff: -0.546D-01-0.219D-01 0.173D+00 0.909D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.85D-09 MaxDP=9.03D-08 DE=-9.09D-13 OVMax= 3.21D-07 SCF Done: E(UB+HF-LYP) = -250.264281432 A.U. after 13 cycles Convg = 0.3846D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487084096905D+02 PE=-1.025516009107D+03 EE= 2.985856342792D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:41:56 2008, MaxMem= 62914560 cpu: 42.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5962. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:41:57 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:41:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:42:05 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.35243950D+00-6.57762881D-03 3.98758735D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155497 0.000012724 0.000677486 2 6 -0.000315642 -0.000030559 -0.000276364 3 6 0.000196449 -0.000022993 -0.000058474 4 6 0.000231157 0.000035140 0.000260635 5 6 -0.000850653 -0.000053881 -0.000070921 6 7 0.000794036 -0.000032468 -0.000286825 7 1 -0.000011853 0.000003248 0.000008311 8 1 0.000118427 0.000010816 -0.000234505 9 1 0.000039151 -0.000017451 0.000056218 10 1 -0.000021261 0.000002305 0.000013226 11 1 -0.000011902 0.000121028 -0.000072185 12 1 -0.000020962 0.000151783 -0.000155968 13 1 -0.000057975 -0.000104999 0.000188420 14 1 0.000139744 -0.000080430 -0.000107490 15 1 -0.000073219 0.000005737 0.000058436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850653 RMS 0.000236164 Leave Link 716 at Thu Jun 5 22:42:06 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000542923 RMS 0.000101912 Search for a local minimum. Step number 30 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 Trust test= 1.42D+00 RLast= 5.84D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00024 0.00057 0.00172 0.00207 0.00495 Eigenvalues --- 0.01055 0.01255 0.01508 0.01594 0.01676 Eigenvalues --- 0.01859 0.01991 0.02102 0.04454 0.05934 Eigenvalues --- 0.07836 0.10628 0.14747 0.15339 0.15924 Eigenvalues --- 0.16003 0.16068 0.16912 0.19470 0.21838 Eigenvalues --- 0.25705 0.35251 0.35346 0.35357 0.35395 Eigenvalues --- 0.35554 0.38490 0.38579 0.39773 0.41576 Eigenvalues --- 0.44695 0.45672 0.55850 0.740831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.69283427D-06. Quartic linear search produced a step of 0.76393. Iteration 1 RMS(Cart)= 0.00093411 RMS(Int)= 0.00645387 Iteration 2 RMS(Cart)= 0.00003571 RMS(Int)= 0.00642643 Iteration 3 RMS(Cart)= 0.00003540 RMS(Int)= 0.00639923 Iteration 4 RMS(Cart)= 0.00003509 RMS(Int)= 0.00637226 Iteration 5 RMS(Cart)= 0.00003479 RMS(Int)= 0.00634553 Iteration 6 RMS(Cart)= 0.00003449 RMS(Int)= 0.00631902 Iteration 7 RMS(Cart)= 0.00003420 RMS(Int)= 0.00629274 Iteration 8 RMS(Cart)= 0.00003391 RMS(Int)= 0.00626668 Iteration 9 RMS(Cart)= 0.00003362 RMS(Int)= 0.00624085 Iteration 10 RMS(Cart)= 0.00003334 RMS(Int)= 0.00621523 Iteration 11 RMS(Cart)= 0.00003306 RMS(Int)= 0.00618982 Iteration 12 RMS(Cart)= 0.00003278 RMS(Int)= 0.00616463 Iteration 13 RMS(Cart)= 0.00003251 RMS(Int)= 0.00613965 Iteration 14 RMS(Cart)= 0.00003224 RMS(Int)= 0.00611487 Iteration 15 RMS(Cart)= 0.00003197 RMS(Int)= 0.00609030 Iteration 16 RMS(Cart)= 0.00003171 RMS(Int)= 0.00606592 Iteration 17 RMS(Cart)= 0.00003145 RMS(Int)= 0.00604175 Iteration 18 RMS(Cart)= 0.00003120 RMS(Int)= 0.00601778 Iteration 19 RMS(Cart)= 0.00003094 RMS(Int)= 0.00599399 Iteration 20 RMS(Cart)= 0.00003069 RMS(Int)= 0.00597040 Iteration 21 RMS(Cart)= 0.00003045 RMS(Int)= 0.00594700 Iteration 22 RMS(Cart)= 0.00003020 RMS(Int)= 0.00592379 Iteration 23 RMS(Cart)= 0.00002996 RMS(Int)= 0.00590076 Iteration 24 RMS(Cart)= 0.00002973 RMS(Int)= 0.00587791 Iteration 25 RMS(Cart)= 0.00002949 RMS(Int)= 0.00585525 Iteration 26 RMS(Cart)= 0.00002926 RMS(Int)= 0.00583276 Iteration 27 RMS(Cart)= 0.00002903 RMS(Int)= 0.00581044 Iteration 28 RMS(Cart)= 0.00002880 RMS(Int)= 0.00578831 Iteration 29 RMS(Cart)= 0.00002858 RMS(Int)= 0.00576634 Iteration 30 RMS(Cart)= 0.00002836 RMS(Int)= 0.00574454 Iteration 31 RMS(Cart)= 0.00002814 RMS(Int)= 0.00572291 Iteration 32 RMS(Cart)= 0.00002792 RMS(Int)= 0.00570145 Iteration 33 RMS(Cart)= 0.00002771 RMS(Int)= 0.00568015 Iteration 34 RMS(Cart)= 0.00002750 RMS(Int)= 0.00565901 Iteration 35 RMS(Cart)= 0.00002729 RMS(Int)= 0.00563803 Iteration 36 RMS(Cart)= 0.00002708 RMS(Int)= 0.00561722 Iteration 37 RMS(Cart)= 0.00002688 RMS(Int)= 0.00559655 Iteration 38 RMS(Cart)= 0.00002668 RMS(Int)= 0.00557605 Iteration 39 RMS(Cart)= 0.00002648 RMS(Int)= 0.00555569 Iteration 40 RMS(Cart)= 0.00002628 RMS(Int)= 0.00553549 Iteration 41 RMS(Cart)= 0.00002609 RMS(Int)= 0.00551543 Iteration 42 RMS(Cart)= 0.00002590 RMS(Int)= 0.00549553 Iteration 43 RMS(Cart)= 0.00002571 RMS(Int)= 0.00547577 Iteration 44 RMS(Cart)= 0.00002552 RMS(Int)= 0.00545615 Iteration 45 RMS(Cart)= 0.00002533 RMS(Int)= 0.00543668 Iteration 46 RMS(Cart)= 0.00002515 RMS(Int)= 0.00541734 Iteration 47 RMS(Cart)= 0.00002497 RMS(Int)= 0.00539815 Iteration 48 RMS(Cart)= 0.00002479 RMS(Int)= 0.00537910 Iteration 49 RMS(Cart)= 0.00002461 RMS(Int)= 0.00536018 Iteration 50 RMS(Cart)= 0.00002443 RMS(Int)= 0.00534140 Iteration 51 RMS(Cart)= 0.00002426 RMS(Int)= 0.00532275 Iteration 52 RMS(Cart)= 0.00002409 RMS(Int)= 0.00530424 Iteration 53 RMS(Cart)= 0.00002391 RMS(Int)= 0.00528585 Iteration 54 RMS(Cart)= 0.00002375 RMS(Int)= 0.00526760 Iteration 55 RMS(Cart)= 0.00002358 RMS(Int)= 0.00524947 Iteration 56 RMS(Cart)= 0.00002341 RMS(Int)= 0.00523147 Iteration 57 RMS(Cart)= 0.00002325 RMS(Int)= 0.00521360 Iteration 58 RMS(Cart)= 0.00002309 RMS(Int)= 0.00519585 Iteration 59 RMS(Cart)= 0.00002293 RMS(Int)= 0.00517822 Iteration 60 RMS(Cart)= 0.00002277 RMS(Int)= 0.00516071 Iteration 61 RMS(Cart)= 0.00002261 RMS(Int)= 0.00514333 Iteration 62 RMS(Cart)= 0.00002246 RMS(Int)= 0.00512606 Iteration 63 RMS(Cart)= 0.00002231 RMS(Int)= 0.00510891 Iteration 64 RMS(Cart)= 0.00002216 RMS(Int)= 0.00509188 Iteration 65 RMS(Cart)= 0.00002200 RMS(Int)= 0.00507496 Iteration 66 RMS(Cart)= 0.00002186 RMS(Int)= 0.00505815 Iteration 67 RMS(Cart)= 0.00002171 RMS(Int)= 0.00504146 Iteration 68 RMS(Cart)= 0.00002156 RMS(Int)= 0.00502488 Iteration 69 RMS(Cart)= 0.00002142 RMS(Int)= 0.00500842 Iteration 70 RMS(Cart)= 0.00002128 RMS(Int)= 0.00499206 Iteration 71 RMS(Cart)= 0.00002114 RMS(Int)= 0.00497581 Iteration 72 RMS(Cart)= 0.00002100 RMS(Int)= 0.00495967 Iteration 73 RMS(Cart)= 0.00002086 RMS(Int)= 0.00494363 Iteration 74 RMS(Cart)= 0.00002072 RMS(Int)= 0.00492770 Iteration 75 RMS(Cart)= 0.00002059 RMS(Int)= 0.00491187 Iteration 76 RMS(Cart)= 0.00002045 RMS(Int)= 0.00489615 Iteration 77 RMS(Cart)= 0.00002032 RMS(Int)= 0.00488052 Iteration 78 RMS(Cart)= 0.00002019 RMS(Int)= 0.00486500 Iteration 79 RMS(Cart)= 0.00002006 RMS(Int)= 0.00484958 Iteration 80 RMS(Cart)= 0.00001993 RMS(Int)= 0.00483426 Iteration 81 RMS(Cart)= 0.00001980 RMS(Int)= 0.00481904 Iteration 82 RMS(Cart)= 0.00001967 RMS(Int)= 0.00480391 Iteration 83 RMS(Cart)= 0.00001955 RMS(Int)= 0.00478888 Iteration 84 RMS(Cart)= 0.00001942 RMS(Int)= 0.00477395 Iteration 85 RMS(Cart)= 0.00001930 RMS(Int)= 0.00475911 Iteration 86 RMS(Cart)= 0.00001918 RMS(Int)= 0.00474436 Iteration 87 RMS(Cart)= 0.00001906 RMS(Int)= 0.00472971 Iteration 88 RMS(Cart)= 0.00001894 RMS(Int)= 0.00471515 Iteration 89 RMS(Cart)= 0.00001882 RMS(Int)= 0.00470068 Iteration 90 RMS(Cart)= 0.00001870 RMS(Int)= 0.00468630 Iteration 91 RMS(Cart)= 0.00001859 RMS(Int)= 0.00467200 Iteration 92 RMS(Cart)= 0.00001847 RMS(Int)= 0.00465780 Iteration 93 RMS(Cart)= 0.00001836 RMS(Int)= 0.00464368 Iteration 94 RMS(Cart)= 0.00001825 RMS(Int)= 0.00462965 Iteration 95 RMS(Cart)= 0.00001813 RMS(Int)= 0.00461571 Iteration 96 RMS(Cart)= 0.00001802 RMS(Int)= 0.00460185 Iteration 97 RMS(Cart)= 0.00001791 RMS(Int)= 0.00458808 Iteration 98 RMS(Cart)= 0.00001780 RMS(Int)= 0.00457439 Iteration 99 RMS(Cart)= 0.00001770 RMS(Int)= 0.00456078 Iteration100 RMS(Cart)= 0.00001759 RMS(Int)= 0.00454726 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00091505 RMS(Int)= 0.00623950 Iteration 2 RMS(Cart)= 0.00003411 RMS(Int)= 0.00621363 Iteration 3 RMS(Cart)= 0.00003382 RMS(Int)= 0.00618799 Iteration 4 RMS(Cart)= 0.00003353 RMS(Int)= 0.00616255 Iteration 5 RMS(Cart)= 0.00003325 RMS(Int)= 0.00613733 Iteration 6 RMS(Cart)= 0.00003297 RMS(Int)= 0.00611232 Iteration 7 RMS(Cart)= 0.00003270 RMS(Int)= 0.00608752 Iteration 8 RMS(Cart)= 0.00003243 RMS(Int)= 0.00606293 Iteration 9 RMS(Cart)= 0.00003216 RMS(Int)= 0.00603854 Iteration 10 RMS(Cart)= 0.00003190 RMS(Int)= 0.00601435 Iteration 11 RMS(Cart)= 0.00003164 RMS(Int)= 0.00599035 Iteration 12 RMS(Cart)= 0.00003138 RMS(Int)= 0.00596655 Iteration 13 RMS(Cart)= 0.00003112 RMS(Int)= 0.00594295 Iteration 14 RMS(Cart)= 0.00003087 RMS(Int)= 0.00591953 Iteration 15 RMS(Cart)= 0.00003062 RMS(Int)= 0.00589631 Iteration 16 RMS(Cart)= 0.00003038 RMS(Int)= 0.00587326 Iteration 17 RMS(Cart)= 0.00003014 RMS(Int)= 0.00585041 Iteration 18 RMS(Cart)= 0.00002990 RMS(Int)= 0.00582773 Iteration 19 RMS(Cart)= 0.00002966 RMS(Int)= 0.00580523 Iteration 20 RMS(Cart)= 0.00002943 RMS(Int)= 0.00578291 Iteration 21 RMS(Cart)= 0.00002919 RMS(Int)= 0.00576077 Iteration 22 RMS(Cart)= 0.00002897 RMS(Int)= 0.00573880 Iteration 23 RMS(Cart)= 0.00002874 RMS(Int)= 0.00571700 Iteration 24 RMS(Cart)= 0.00002852 RMS(Int)= 0.00569537 Iteration 25 RMS(Cart)= 0.00002830 RMS(Int)= 0.00567390 Iteration 26 RMS(Cart)= 0.00002808 RMS(Int)= 0.00565260 Iteration 27 RMS(Cart)= 0.00002787 RMS(Int)= 0.00563146 Iteration 28 RMS(Cart)= 0.00002765 RMS(Int)= 0.00561049 Iteration 29 RMS(Cart)= 0.00002744 RMS(Int)= 0.00558967 Iteration 30 RMS(Cart)= 0.00002724 RMS(Int)= 0.00556901 Iteration 31 RMS(Cart)= 0.00002703 RMS(Int)= 0.00554850 Iteration 32 RMS(Cart)= 0.00002683 RMS(Int)= 0.00552815 Iteration 33 RMS(Cart)= 0.00002663 RMS(Int)= 0.00550795 Iteration 34 RMS(Cart)= 0.00002643 RMS(Int)= 0.00548791 Iteration 35 RMS(Cart)= 0.00002623 RMS(Int)= 0.00546801 Iteration 36 RMS(Cart)= 0.00002604 RMS(Int)= 0.00544825 Iteration 37 RMS(Cart)= 0.00002585 RMS(Int)= 0.00542865 Iteration 38 RMS(Cart)= 0.00002566 RMS(Int)= 0.00540918 Iteration 39 RMS(Cart)= 0.00002547 RMS(Int)= 0.00538986 Iteration 40 RMS(Cart)= 0.00002529 RMS(Int)= 0.00537068 Iteration 41 RMS(Cart)= 0.00002510 RMS(Int)= 0.00535163 Iteration 42 RMS(Cart)= 0.00002492 RMS(Int)= 0.00533273 Iteration 43 RMS(Cart)= 0.00002474 RMS(Int)= 0.00531396 Iteration 44 RMS(Cart)= 0.00002456 RMS(Int)= 0.00529532 Iteration 45 RMS(Cart)= 0.00002439 RMS(Int)= 0.00527682 Iteration 46 RMS(Cart)= 0.00002422 RMS(Int)= 0.00525845 Iteration 47 RMS(Cart)= 0.00002404 RMS(Int)= 0.00524021 Iteration 48 RMS(Cart)= 0.00002387 RMS(Int)= 0.00522210 Iteration 49 RMS(Cart)= 0.00002371 RMS(Int)= 0.00520411 Iteration 50 RMS(Cart)= 0.00002354 RMS(Int)= 0.00518625 Iteration 51 RMS(Cart)= 0.00002338 RMS(Int)= 0.00516852 Iteration 52 RMS(Cart)= 0.00002321 RMS(Int)= 0.00515091 Iteration 53 RMS(Cart)= 0.00002305 RMS(Int)= 0.00513342 Iteration 54 RMS(Cart)= 0.00002289 RMS(Int)= 0.00511605 Iteration 55 RMS(Cart)= 0.00002274 RMS(Int)= 0.00509880 Iteration 56 RMS(Cart)= 0.00002258 RMS(Int)= 0.00508167 Iteration 57 RMS(Cart)= 0.00002243 RMS(Int)= 0.00506466 Iteration 58 RMS(Cart)= 0.00002227 RMS(Int)= 0.00504776 Iteration 59 RMS(Cart)= 0.00002212 RMS(Int)= 0.00503098 Iteration 60 RMS(Cart)= 0.00002197 RMS(Int)= 0.00501431 Iteration 61 RMS(Cart)= 0.00002182 RMS(Int)= 0.00499775 Iteration 62 RMS(Cart)= 0.00002168 RMS(Int)= 0.00498130 Iteration 63 RMS(Cart)= 0.00002153 RMS(Int)= 0.00496496 Iteration 64 RMS(Cart)= 0.00002139 RMS(Int)= 0.00494874 Iteration 65 RMS(Cart)= 0.00002125 RMS(Int)= 0.00493262 Iteration 66 RMS(Cart)= 0.00002111 RMS(Int)= 0.00491660 Iteration 67 RMS(Cart)= 0.00002097 RMS(Int)= 0.00490069 Iteration 68 RMS(Cart)= 0.00002083 RMS(Int)= 0.00488489 Iteration 69 RMS(Cart)= 0.00002069 RMS(Int)= 0.00486919 Iteration 70 RMS(Cart)= 0.00002056 RMS(Int)= 0.00485359 Iteration 71 RMS(Cart)= 0.00002042 RMS(Int)= 0.00483810 Iteration 72 RMS(Cart)= 0.00002029 RMS(Int)= 0.00482270 Iteration 73 RMS(Cart)= 0.00002016 RMS(Int)= 0.00480740 Iteration 74 RMS(Cart)= 0.00002003 RMS(Int)= 0.00479220 Iteration 75 RMS(Cart)= 0.00001990 RMS(Int)= 0.00477710 Iteration 76 RMS(Cart)= 0.00001977 RMS(Int)= 0.00476210 Iteration 77 RMS(Cart)= 0.00001965 RMS(Int)= 0.00474719 Iteration 78 RMS(Cart)= 0.00001952 RMS(Int)= 0.00473238 Iteration 79 RMS(Cart)= 0.00001940 RMS(Int)= 0.00471766 Iteration 80 RMS(Cart)= 0.00001928 RMS(Int)= 0.00470303 Iteration 81 RMS(Cart)= 0.00001916 RMS(Int)= 0.00468849 Iteration 82 RMS(Cart)= 0.00001904 RMS(Int)= 0.00467405 Iteration 83 RMS(Cart)= 0.00001892 RMS(Int)= 0.00465970 Iteration 84 RMS(Cart)= 0.00001880 RMS(Int)= 0.00464543 Iteration 85 RMS(Cart)= 0.00001868 RMS(Int)= 0.00463126 Iteration 86 RMS(Cart)= 0.00001857 RMS(Int)= 0.00461717 Iteration 87 RMS(Cart)= 0.00001845 RMS(Int)= 0.00460317 Iteration 88 RMS(Cart)= 0.00001834 RMS(Int)= 0.00458925 Iteration 89 RMS(Cart)= 0.00001823 RMS(Int)= 0.00457542 Iteration 90 RMS(Cart)= 0.00001811 RMS(Int)= 0.00456168 Iteration 91 RMS(Cart)= 0.00001800 RMS(Int)= 0.00454802 Iteration 92 RMS(Cart)= 0.00001789 RMS(Int)= 0.00453444 Iteration 93 RMS(Cart)= 0.00001779 RMS(Int)= 0.00452094 Iteration 94 RMS(Cart)= 0.00001768 RMS(Int)= 0.00450752 Iteration 95 RMS(Cart)= 0.00001757 RMS(Int)= 0.00449419 Iteration 96 RMS(Cart)= 0.00001747 RMS(Int)= 0.00448094 Iteration 97 RMS(Cart)= 0.00001736 RMS(Int)= 0.00446776 Iteration 98 RMS(Cart)= 0.00001726 RMS(Int)= 0.00445466 Iteration 99 RMS(Cart)= 0.00001716 RMS(Int)= 0.00444164 Iteration100 RMS(Cart)= 0.00001705 RMS(Int)= 0.00442870 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00089624 RMS(Int)= 0.00602890 Iteration 2 RMS(Cart)= 0.00003256 RMS(Int)= 0.00600454 Iteration 3 RMS(Cart)= 0.00003229 RMS(Int)= 0.00598038 Iteration 4 RMS(Cart)= 0.00003202 RMS(Int)= 0.00595642 Iteration 5 RMS(Cart)= 0.00003176 RMS(Int)= 0.00593266 Iteration 6 RMS(Cart)= 0.00003150 RMS(Int)= 0.00590909 Iteration 7 RMS(Cart)= 0.00003125 RMS(Int)= 0.00588571 Iteration 8 RMS(Cart)= 0.00003099 RMS(Int)= 0.00586252 Iteration 9 RMS(Cart)= 0.00003074 RMS(Int)= 0.00583951 Iteration 10 RMS(Cart)= 0.00003050 RMS(Int)= 0.00581670 Iteration 11 RMS(Cart)= 0.00003025 RMS(Int)= 0.00579406 Iteration 12 RMS(Cart)= 0.00003001 RMS(Int)= 0.00577160 Iteration 13 RMS(Cart)= 0.00002978 RMS(Int)= 0.00574932 Iteration 14 RMS(Cart)= 0.00002954 RMS(Int)= 0.00572722 Iteration 15 RMS(Cart)= 0.00002931 RMS(Int)= 0.00570529 Iteration 16 RMS(Cart)= 0.00002908 RMS(Int)= 0.00568353 Iteration 17 RMS(Cart)= 0.00002885 RMS(Int)= 0.00566194 Iteration 18 RMS(Cart)= 0.00002863 RMS(Int)= 0.00564052 Iteration 19 RMS(Cart)= 0.00002841 RMS(Int)= 0.00561926 Iteration 20 RMS(Cart)= 0.00002819 RMS(Int)= 0.00559817 Iteration 21 RMS(Cart)= 0.00002797 RMS(Int)= 0.00557723 Iteration 22 RMS(Cart)= 0.00002776 RMS(Int)= 0.00555646 Iteration 23 RMS(Cart)= 0.00002755 RMS(Int)= 0.00553585 Iteration 24 RMS(Cart)= 0.00002734 RMS(Int)= 0.00551539 Iteration 25 RMS(Cart)= 0.00002714 RMS(Int)= 0.00549508 Iteration 26 RMS(Cart)= 0.00002693 RMS(Int)= 0.00547493 Iteration 27 RMS(Cart)= 0.00002673 RMS(Int)= 0.00545493 Iteration 28 RMS(Cart)= 0.00002653 RMS(Int)= 0.00543507 Iteration 29 RMS(Cart)= 0.00002633 RMS(Int)= 0.00541537 Iteration 30 RMS(Cart)= 0.00002614 RMS(Int)= 0.00539581 Iteration 31 RMS(Cart)= 0.00002595 RMS(Int)= 0.00537639 Iteration 32 RMS(Cart)= 0.00002576 RMS(Int)= 0.00535712 Iteration 33 RMS(Cart)= 0.00002557 RMS(Int)= 0.00533798 Iteration 34 RMS(Cart)= 0.00002538 RMS(Int)= 0.00531899 Iteration 35 RMS(Cart)= 0.00002520 RMS(Int)= 0.00530013 Iteration 36 RMS(Cart)= 0.00002502 RMS(Int)= 0.00528141 Iteration 37 RMS(Cart)= 0.00002484 RMS(Int)= 0.00526283 Iteration 38 RMS(Cart)= 0.00002466 RMS(Int)= 0.00524437 Iteration 39 RMS(Cart)= 0.00002448 RMS(Int)= 0.00522605 Iteration 40 RMS(Cart)= 0.00002431 RMS(Int)= 0.00520786 Iteration 41 RMS(Cart)= 0.00002414 RMS(Int)= 0.00518980 Iteration 42 RMS(Cart)= 0.00002396 RMS(Int)= 0.00517186 Iteration 43 RMS(Cart)= 0.00002380 RMS(Int)= 0.00515406 Iteration 44 RMS(Cart)= 0.00002363 RMS(Int)= 0.00513637 Iteration 45 RMS(Cart)= 0.00002346 RMS(Int)= 0.00511881 Iteration 46 RMS(Cart)= 0.00002330 RMS(Int)= 0.00510137 Iteration 47 RMS(Cart)= 0.00002314 RMS(Int)= 0.00508405 Iteration 48 RMS(Cart)= 0.00002298 RMS(Int)= 0.00506686 Iteration 49 RMS(Cart)= 0.00002282 RMS(Int)= 0.00504978 Iteration 50 RMS(Cart)= 0.00002266 RMS(Int)= 0.00503281 Iteration 51 RMS(Cart)= 0.00002251 RMS(Int)= 0.00501597 Iteration 52 RMS(Cart)= 0.00002236 RMS(Int)= 0.00499924 Iteration 53 RMS(Cart)= 0.00002220 RMS(Int)= 0.00498262 Iteration 54 RMS(Cart)= 0.00002205 RMS(Int)= 0.00496611 Iteration 55 RMS(Cart)= 0.00002191 RMS(Int)= 0.00494972 Iteration 56 RMS(Cart)= 0.00002176 RMS(Int)= 0.00493343 Iteration 57 RMS(Cart)= 0.00002161 RMS(Int)= 0.00491725 Iteration 58 RMS(Cart)= 0.00002147 RMS(Int)= 0.00490119 Iteration 59 RMS(Cart)= 0.00002133 RMS(Int)= 0.00488522 Iteration 60 RMS(Cart)= 0.00002119 RMS(Int)= 0.00486937 Iteration 61 RMS(Cart)= 0.00002105 RMS(Int)= 0.00485362 Iteration 62 RMS(Cart)= 0.00002091 RMS(Int)= 0.00483797 Iteration 63 RMS(Cart)= 0.00002077 RMS(Int)= 0.00482242 Iteration 64 RMS(Cart)= 0.00002063 RMS(Int)= 0.00480698 Iteration 65 RMS(Cart)= 0.00002050 RMS(Int)= 0.00479163 Iteration 66 RMS(Cart)= 0.00002037 RMS(Int)= 0.00477639 Iteration 67 RMS(Cart)= 0.00002024 RMS(Int)= 0.00476124 Iteration 68 RMS(Cart)= 0.00002011 RMS(Int)= 0.00474619 Iteration 69 RMS(Cart)= 0.00001998 RMS(Int)= 0.00473124 Iteration 70 RMS(Cart)= 0.00001985 RMS(Int)= 0.00471639 Iteration 71 RMS(Cart)= 0.00001972 RMS(Int)= 0.00470162 Iteration 72 RMS(Cart)= 0.00001960 RMS(Int)= 0.00468696 Iteration 73 RMS(Cart)= 0.00001947 RMS(Int)= 0.00467238 Iteration 74 RMS(Cart)= 0.00001935 RMS(Int)= 0.00465790 Iteration 75 RMS(Cart)= 0.00001923 RMS(Int)= 0.00464351 Iteration 76 RMS(Cart)= 0.00001911 RMS(Int)= 0.00462921 Iteration 77 RMS(Cart)= 0.00001899 RMS(Int)= 0.00461499 Iteration 78 RMS(Cart)= 0.00001887 RMS(Int)= 0.00460087 Iteration 79 RMS(Cart)= 0.00001875 RMS(Int)= 0.00458683 Iteration 80 RMS(Cart)= 0.00001864 RMS(Int)= 0.00457289 Iteration 81 RMS(Cart)= 0.00001852 RMS(Int)= 0.00455902 Iteration 82 RMS(Cart)= 0.00001841 RMS(Int)= 0.00454524 Iteration 83 RMS(Cart)= 0.00001829 RMS(Int)= 0.00453155 Iteration 84 RMS(Cart)= 0.00001818 RMS(Int)= 0.00451794 Iteration 85 RMS(Cart)= 0.00001807 RMS(Int)= 0.00450441 Iteration 86 RMS(Cart)= 0.00001796 RMS(Int)= 0.00449097 Iteration 87 RMS(Cart)= 0.00001785 RMS(Int)= 0.00447761 Iteration 88 RMS(Cart)= 0.00001774 RMS(Int)= 0.00446432 Iteration 89 RMS(Cart)= 0.00001764 RMS(Int)= 0.00445112 Iteration 90 RMS(Cart)= 0.00001753 RMS(Int)= 0.00443800 Iteration 91 RMS(Cart)= 0.00001743 RMS(Int)= 0.00442495 Iteration 92 RMS(Cart)= 0.00001732 RMS(Int)= 0.00441199 Iteration 93 RMS(Cart)= 0.00001722 RMS(Int)= 0.00439910 Iteration 94 RMS(Cart)= 0.00001712 RMS(Int)= 0.00438628 Iteration 95 RMS(Cart)= 0.00001702 RMS(Int)= 0.00437354 Iteration 96 RMS(Cart)= 0.00001692 RMS(Int)= 0.00436088 Iteration 97 RMS(Cart)= 0.00001682 RMS(Int)= 0.00434829 Iteration 98 RMS(Cart)= 0.00001672 RMS(Int)= 0.00433578 Iteration 99 RMS(Cart)= 0.00001662 RMS(Int)= 0.00432333 Iteration100 RMS(Cart)= 0.00001652 RMS(Int)= 0.00431096 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00087772 RMS(Int)= 0.00582246 Iteration 2 RMS(Cart)= 0.00003106 RMS(Int)= 0.00579954 Iteration 3 RMS(Cart)= 0.00003081 RMS(Int)= 0.00577681 Iteration 4 RMS(Cart)= 0.00003056 RMS(Int)= 0.00575427 Iteration 5 RMS(Cart)= 0.00003032 RMS(Int)= 0.00573190 Iteration 6 RMS(Cart)= 0.00003008 RMS(Int)= 0.00570971 Iteration 7 RMS(Cart)= 0.00002984 RMS(Int)= 0.00568769 Iteration 8 RMS(Cart)= 0.00002960 RMS(Int)= 0.00566585 Iteration 9 RMS(Cart)= 0.00002937 RMS(Int)= 0.00564418 Iteration 10 RMS(Cart)= 0.00002914 RMS(Int)= 0.00562268 Iteration 11 RMS(Cart)= 0.00002891 RMS(Int)= 0.00560135 Iteration 12 RMS(Cart)= 0.00002869 RMS(Int)= 0.00558018 Iteration 13 RMS(Cart)= 0.00002847 RMS(Int)= 0.00555917 Iteration 14 RMS(Cart)= 0.00002825 RMS(Int)= 0.00553833 Iteration 15 RMS(Cart)= 0.00002803 RMS(Int)= 0.00551765 Iteration 16 RMS(Cart)= 0.00002782 RMS(Int)= 0.00549712 Iteration 17 RMS(Cart)= 0.00002761 RMS(Int)= 0.00547675 Iteration 18 RMS(Cart)= 0.00002740 RMS(Int)= 0.00545653 Iteration 19 RMS(Cart)= 0.00002719 RMS(Int)= 0.00543647 Iteration 20 RMS(Cart)= 0.00002699 RMS(Int)= 0.00541655 Iteration 21 RMS(Cart)= 0.00002679 RMS(Int)= 0.00539679 Iteration 22 RMS(Cart)= 0.00002659 RMS(Int)= 0.00537717 Iteration 23 RMS(Cart)= 0.00002639 RMS(Int)= 0.00535770 Iteration 24 RMS(Cart)= 0.00002620 RMS(Int)= 0.00533837 Iteration 25 RMS(Cart)= 0.00002600 RMS(Int)= 0.00531918 Iteration 26 RMS(Cart)= 0.00002581 RMS(Int)= 0.00530014 Iteration 27 RMS(Cart)= 0.00002562 RMS(Int)= 0.00528123 Iteration 28 RMS(Cart)= 0.00002544 RMS(Int)= 0.00526246 Iteration 29 RMS(Cart)= 0.00002525 RMS(Int)= 0.00524382 Iteration 30 RMS(Cart)= 0.00002507 RMS(Int)= 0.00522532 Iteration 31 RMS(Cart)= 0.00002489 RMS(Int)= 0.00520696 Iteration 32 RMS(Cart)= 0.00002471 RMS(Int)= 0.00518872 Iteration 33 RMS(Cart)= 0.00002453 RMS(Int)= 0.00517062 Iteration 34 RMS(Cart)= 0.00002436 RMS(Int)= 0.00515264 Iteration 35 RMS(Cart)= 0.00002419 RMS(Int)= 0.00513479 Iteration 36 RMS(Cart)= 0.00002402 RMS(Int)= 0.00511707 Iteration 37 RMS(Cart)= 0.00002385 RMS(Int)= 0.00509947 Iteration 38 RMS(Cart)= 0.00002368 RMS(Int)= 0.00508200 Iteration 39 RMS(Cart)= 0.00002352 RMS(Int)= 0.00506464 Iteration 40 RMS(Cart)= 0.00002335 RMS(Int)= 0.00504741 Iteration 41 RMS(Cart)= 0.00002319 RMS(Int)= 0.00503030 Iteration 42 RMS(Cart)= 0.00002303 RMS(Int)= 0.00501330 Iteration 43 RMS(Cart)= 0.00002287 RMS(Int)= 0.00499642 Iteration 44 RMS(Cart)= 0.00002271 RMS(Int)= 0.00497966 Iteration 45 RMS(Cart)= 0.00002256 RMS(Int)= 0.00496301 Iteration 46 RMS(Cart)= 0.00002241 RMS(Int)= 0.00494648 Iteration 47 RMS(Cart)= 0.00002225 RMS(Int)= 0.00493005 Iteration 48 RMS(Cart)= 0.00002210 RMS(Int)= 0.00491374 Iteration 49 RMS(Cart)= 0.00002195 RMS(Int)= 0.00489754 Iteration 50 RMS(Cart)= 0.00002181 RMS(Int)= 0.00488144 Iteration 51 RMS(Cart)= 0.00002166 RMS(Int)= 0.00486546 Iteration 52 RMS(Cart)= 0.00002152 RMS(Int)= 0.00484958 Iteration 53 RMS(Cart)= 0.00002137 RMS(Int)= 0.00483380 Iteration 54 RMS(Cart)= 0.00002123 RMS(Int)= 0.00481813 Iteration 55 RMS(Cart)= 0.00002109 RMS(Int)= 0.00480257 Iteration 56 RMS(Cart)= 0.00002095 RMS(Int)= 0.00478710 Iteration 57 RMS(Cart)= 0.00002082 RMS(Int)= 0.00477174 Iteration 58 RMS(Cart)= 0.00002068 RMS(Int)= 0.00475647 Iteration 59 RMS(Cart)= 0.00002055 RMS(Int)= 0.00474131 Iteration 60 RMS(Cart)= 0.00002041 RMS(Int)= 0.00472624 Iteration 61 RMS(Cart)= 0.00002028 RMS(Int)= 0.00471128 Iteration 62 RMS(Cart)= 0.00002015 RMS(Int)= 0.00469640 Iteration 63 RMS(Cart)= 0.00002002 RMS(Int)= 0.00468163 Iteration 64 RMS(Cart)= 0.00001989 RMS(Int)= 0.00466694 Iteration 65 RMS(Cart)= 0.00001977 RMS(Int)= 0.00465235 Iteration 66 RMS(Cart)= 0.00001964 RMS(Int)= 0.00463786 Iteration 67 RMS(Cart)= 0.00001952 RMS(Int)= 0.00462345 Iteration 68 RMS(Cart)= 0.00001939 RMS(Int)= 0.00460914 Iteration 69 RMS(Cart)= 0.00001927 RMS(Int)= 0.00459492 Iteration 70 RMS(Cart)= 0.00001915 RMS(Int)= 0.00458078 Iteration 71 RMS(Cart)= 0.00001903 RMS(Int)= 0.00456674 Iteration 72 RMS(Cart)= 0.00001891 RMS(Int)= 0.00455278 Iteration 73 RMS(Cart)= 0.00001879 RMS(Int)= 0.00453890 Iteration 74 RMS(Cart)= 0.00001868 RMS(Int)= 0.00452512 Iteration 75 RMS(Cart)= 0.00001856 RMS(Int)= 0.00451142 Iteration 76 RMS(Cart)= 0.00001845 RMS(Int)= 0.00449780 Iteration 77 RMS(Cart)= 0.00001834 RMS(Int)= 0.00448427 Iteration 78 RMS(Cart)= 0.00001822 RMS(Int)= 0.00447081 Iteration 79 RMS(Cart)= 0.00001811 RMS(Int)= 0.00445745 Iteration 80 RMS(Cart)= 0.00001800 RMS(Int)= 0.00444416 Iteration 81 RMS(Cart)= 0.00001789 RMS(Int)= 0.00443095 Iteration 82 RMS(Cart)= 0.00001779 RMS(Int)= 0.00441782 Iteration 83 RMS(Cart)= 0.00001768 RMS(Int)= 0.00440477 Iteration 84 RMS(Cart)= 0.00001757 RMS(Int)= 0.00439180 Iteration 85 RMS(Cart)= 0.00001747 RMS(Int)= 0.00437891 Iteration 86 RMS(Cart)= 0.00001736 RMS(Int)= 0.00436609 Iteration 87 RMS(Cart)= 0.00001726 RMS(Int)= 0.00435335 Iteration 88 RMS(Cart)= 0.00001716 RMS(Int)= 0.00434068 Iteration 89 RMS(Cart)= 0.00001706 RMS(Int)= 0.00432809 Iteration 90 RMS(Cart)= 0.00001696 RMS(Int)= 0.00431558 Iteration 91 RMS(Cart)= 0.00001686 RMS(Int)= 0.00430313 Iteration 92 RMS(Cart)= 0.00001676 RMS(Int)= 0.00429076 Iteration 93 RMS(Cart)= 0.00001666 RMS(Int)= 0.00427846 Iteration 94 RMS(Cart)= 0.00001656 RMS(Int)= 0.00426624 Iteration 95 RMS(Cart)= 0.00001647 RMS(Int)= 0.00425408 Iteration 96 RMS(Cart)= 0.00001637 RMS(Int)= 0.00424200 Iteration 97 RMS(Cart)= 0.00001628 RMS(Int)= 0.00422998 Iteration 98 RMS(Cart)= 0.00001618 RMS(Int)= 0.00421803 Iteration 99 RMS(Cart)= 0.00001609 RMS(Int)= 0.00420615 Iteration100 RMS(Cart)= 0.00001600 RMS(Int)= 0.00419434 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00085949 RMS(Int)= 0.00562065 Iteration 2 RMS(Cart)= 0.00002961 RMS(Int)= 0.00559912 Iteration 3 RMS(Cart)= 0.00002938 RMS(Int)= 0.00557776 Iteration 4 RMS(Cart)= 0.00002915 RMS(Int)= 0.00555656 Iteration 5 RMS(Cart)= 0.00002892 RMS(Int)= 0.00553552 Iteration 6 RMS(Cart)= 0.00002870 RMS(Int)= 0.00551465 Iteration 7 RMS(Cart)= 0.00002848 RMS(Int)= 0.00549394 Iteration 8 RMS(Cart)= 0.00002826 RMS(Int)= 0.00547339 Iteration 9 RMS(Cart)= 0.00002804 RMS(Int)= 0.00545300 Iteration 10 RMS(Cart)= 0.00002783 RMS(Int)= 0.00543276 Iteration 11 RMS(Cart)= 0.00002762 RMS(Int)= 0.00541267 Iteration 12 RMS(Cart)= 0.00002741 RMS(Int)= 0.00539274 Iteration 13 RMS(Cart)= 0.00002720 RMS(Int)= 0.00537295 Iteration 14 RMS(Cart)= 0.00002700 RMS(Int)= 0.00535332 Iteration 15 RMS(Cart)= 0.00002679 RMS(Int)= 0.00533383 Iteration 16 RMS(Cart)= 0.00002660 RMS(Int)= 0.00531448 Iteration 17 RMS(Cart)= 0.00002640 RMS(Int)= 0.00529528 Iteration 18 RMS(Cart)= 0.00002620 RMS(Int)= 0.00527622 Iteration 19 RMS(Cart)= 0.00002601 RMS(Int)= 0.00525730 Iteration 20 RMS(Cart)= 0.00002582 RMS(Int)= 0.00523852 Iteration 21 RMS(Cart)= 0.00002563 RMS(Int)= 0.00521988 Iteration 22 RMS(Cart)= 0.00002545 RMS(Int)= 0.00520137 Iteration 23 RMS(Cart)= 0.00002526 RMS(Int)= 0.00518299 Iteration 24 RMS(Cart)= 0.00002508 RMS(Int)= 0.00516475 Iteration 25 RMS(Cart)= 0.00002490 RMS(Int)= 0.00514664 Iteration 26 RMS(Cart)= 0.00002472 RMS(Int)= 0.00512866 Iteration 27 RMS(Cart)= 0.00002455 RMS(Int)= 0.00511080 Iteration 28 RMS(Cart)= 0.00002437 RMS(Int)= 0.00509307 Iteration 29 RMS(Cart)= 0.00002420 RMS(Int)= 0.00507547 Iteration 30 RMS(Cart)= 0.00002403 RMS(Int)= 0.00505799 Iteration 31 RMS(Cart)= 0.00002386 RMS(Int)= 0.00504064 Iteration 32 RMS(Cart)= 0.00002369 RMS(Int)= 0.00502340 Iteration 33 RMS(Cart)= 0.00002353 RMS(Int)= 0.00500629 Iteration 34 RMS(Cart)= 0.00002336 RMS(Int)= 0.00498929 Iteration 35 RMS(Cart)= 0.00002320 RMS(Int)= 0.00497242 Iteration 36 RMS(Cart)= 0.00002304 RMS(Int)= 0.00495565 Iteration 37 RMS(Cart)= 0.00002288 RMS(Int)= 0.00493901 Iteration 38 RMS(Cart)= 0.00002273 RMS(Int)= 0.00492248 Iteration 39 RMS(Cart)= 0.00002257 RMS(Int)= 0.00490606 Iteration 40 RMS(Cart)= 0.00002242 RMS(Int)= 0.00488975 Iteration 41 RMS(Cart)= 0.00002227 RMS(Int)= 0.00487355 Iteration 42 RMS(Cart)= 0.00002212 RMS(Int)= 0.00485746 Iteration 43 RMS(Cart)= 0.00002197 RMS(Int)= 0.00484148 Iteration 44 RMS(Cart)= 0.00002182 RMS(Int)= 0.00482561 Iteration 45 RMS(Cart)= 0.00002167 RMS(Int)= 0.00480984 Iteration 46 RMS(Cart)= 0.00002153 RMS(Int)= 0.00479418 Iteration 47 RMS(Cart)= 0.00002139 RMS(Int)= 0.00477862 Iteration 48 RMS(Cart)= 0.00002125 RMS(Int)= 0.00476316 Iteration 49 RMS(Cart)= 0.00002111 RMS(Int)= 0.00474781 Iteration 50 RMS(Cart)= 0.00002097 RMS(Int)= 0.00473255 Iteration 51 RMS(Cart)= 0.00002083 RMS(Int)= 0.00471740 Iteration 52 RMS(Cart)= 0.00002069 RMS(Int)= 0.00470234 Iteration 53 RMS(Cart)= 0.00002056 RMS(Int)= 0.00468738 Iteration 54 RMS(Cart)= 0.00002043 RMS(Int)= 0.00467252 Iteration 55 RMS(Cart)= 0.00002030 RMS(Int)= 0.00465776 Iteration 56 RMS(Cart)= 0.00002016 RMS(Int)= 0.00464309 Iteration 57 RMS(Cart)= 0.00002004 RMS(Int)= 0.00462851 Iteration 58 RMS(Cart)= 0.00001991 RMS(Int)= 0.00461403 Iteration 59 RMS(Cart)= 0.00001978 RMS(Int)= 0.00459964 Iteration 60 RMS(Cart)= 0.00001966 RMS(Int)= 0.00458533 Iteration 61 RMS(Cart)= 0.00001953 RMS(Int)= 0.00457113 Iteration 62 RMS(Cart)= 0.00001941 RMS(Int)= 0.00455700 Iteration 63 RMS(Cart)= 0.00001929 RMS(Int)= 0.00454297 Iteration 64 RMS(Cart)= 0.00001917 RMS(Int)= 0.00452903 Iteration 65 RMS(Cart)= 0.00001905 RMS(Int)= 0.00451517 Iteration 66 RMS(Cart)= 0.00001893 RMS(Int)= 0.00450140 Iteration 67 RMS(Cart)= 0.00001881 RMS(Int)= 0.00448772 Iteration 68 RMS(Cart)= 0.00001869 RMS(Int)= 0.00447412 Iteration 69 RMS(Cart)= 0.00001858 RMS(Int)= 0.00446060 Iteration 70 RMS(Cart)= 0.00001846 RMS(Int)= 0.00444716 Iteration 71 RMS(Cart)= 0.00001835 RMS(Int)= 0.00443381 Iteration 72 RMS(Cart)= 0.00001824 RMS(Int)= 0.00442054 Iteration 73 RMS(Cart)= 0.00001813 RMS(Int)= 0.00440735 Iteration 74 RMS(Cart)= 0.00001802 RMS(Int)= 0.00439424 Iteration 75 RMS(Cart)= 0.00001791 RMS(Int)= 0.00438121 Iteration 76 RMS(Cart)= 0.00001780 RMS(Int)= 0.00436826 Iteration 77 RMS(Cart)= 0.00001769 RMS(Int)= 0.00435538 Iteration 78 RMS(Cart)= 0.00001759 RMS(Int)= 0.00434259 Iteration 79 RMS(Cart)= 0.00001748 RMS(Int)= 0.00432986 Iteration 80 RMS(Cart)= 0.00001738 RMS(Int)= 0.00431722 Iteration 81 RMS(Cart)= 0.00001728 RMS(Int)= 0.00430465 Iteration 82 RMS(Cart)= 0.00001717 RMS(Int)= 0.00429215 Iteration 83 RMS(Cart)= 0.00001707 RMS(Int)= 0.00427973 Iteration 84 RMS(Cart)= 0.00001697 RMS(Int)= 0.00426738 Iteration 85 RMS(Cart)= 0.00001687 RMS(Int)= 0.00425510 Iteration 86 RMS(Cart)= 0.00001677 RMS(Int)= 0.00424289 Iteration 87 RMS(Cart)= 0.00001668 RMS(Int)= 0.00423076 Iteration 88 RMS(Cart)= 0.00001658 RMS(Int)= 0.00421869 Iteration 89 RMS(Cart)= 0.00001648 RMS(Int)= 0.00420670 Iteration 90 RMS(Cart)= 0.00001639 RMS(Int)= 0.00419477 Iteration 91 RMS(Cart)= 0.00001629 RMS(Int)= 0.00418292 Iteration 92 RMS(Cart)= 0.00001620 RMS(Int)= 0.00417113 Iteration 93 RMS(Cart)= 0.00001611 RMS(Int)= 0.00415941 Iteration 94 RMS(Cart)= 0.00001602 RMS(Int)= 0.00414775 Iteration 95 RMS(Cart)= 0.00001593 RMS(Int)= 0.00413616 Iteration 96 RMS(Cart)= 0.00001584 RMS(Int)= 0.00412464 Iteration 97 RMS(Cart)= 0.00001575 RMS(Int)= 0.00411318 Iteration 98 RMS(Cart)= 0.00001566 RMS(Int)= 0.00410179 Iteration 99 RMS(Cart)= 0.00001557 RMS(Int)= 0.00409046 Iteration100 RMS(Cart)= 0.00001548 RMS(Int)= 0.00407919 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00084158 RMS(Int)= 0.00542400 Iteration 2 RMS(Cart)= 0.00002821 RMS(Int)= 0.00540378 Iteration 3 RMS(Cart)= 0.00002799 RMS(Int)= 0.00538372 Iteration 4 RMS(Cart)= 0.00002778 RMS(Int)= 0.00536380 Iteration 5 RMS(Cart)= 0.00002757 RMS(Int)= 0.00534404 Iteration 6 RMS(Cart)= 0.00002736 RMS(Int)= 0.00532443 Iteration 7 RMS(Cart)= 0.00002716 RMS(Int)= 0.00530496 Iteration 8 RMS(Cart)= 0.00002695 RMS(Int)= 0.00528564 Iteration 9 RMS(Cart)= 0.00002675 RMS(Int)= 0.00526647 Iteration 10 RMS(Cart)= 0.00002655 RMS(Int)= 0.00524743 Iteration 11 RMS(Cart)= 0.00002636 RMS(Int)= 0.00522854 Iteration 12 RMS(Cart)= 0.00002616 RMS(Int)= 0.00520978 Iteration 13 RMS(Cart)= 0.00002597 RMS(Int)= 0.00519117 Iteration 14 RMS(Cart)= 0.00002578 RMS(Int)= 0.00517269 Iteration 15 RMS(Cart)= 0.00002559 RMS(Int)= 0.00515434 Iteration 16 RMS(Cart)= 0.00002541 RMS(Int)= 0.00513613 Iteration 17 RMS(Cart)= 0.00002523 RMS(Int)= 0.00511804 Iteration 18 RMS(Cart)= 0.00002504 RMS(Int)= 0.00510009 Iteration 19 RMS(Cart)= 0.00002486 RMS(Int)= 0.00508227 Iteration 20 RMS(Cart)= 0.00002469 RMS(Int)= 0.00506457 Iteration 21 RMS(Cart)= 0.00002451 RMS(Int)= 0.00504700 Iteration 22 RMS(Cart)= 0.00002434 RMS(Int)= 0.00502955 Iteration 23 RMS(Cart)= 0.00002417 RMS(Int)= 0.00501223 Iteration 24 RMS(Cart)= 0.00002400 RMS(Int)= 0.00499503 Iteration 25 RMS(Cart)= 0.00002383 RMS(Int)= 0.00497795 Iteration 26 RMS(Cart)= 0.00002366 RMS(Int)= 0.00496098 Iteration 27 RMS(Cart)= 0.00002350 RMS(Int)= 0.00494414 Iteration 28 RMS(Cart)= 0.00002333 RMS(Int)= 0.00492741 Iteration 29 RMS(Cart)= 0.00002317 RMS(Int)= 0.00491080 Iteration 30 RMS(Cart)= 0.00002301 RMS(Int)= 0.00489430 Iteration 31 RMS(Cart)= 0.00002286 RMS(Int)= 0.00487792 Iteration 32 RMS(Cart)= 0.00002270 RMS(Int)= 0.00486164 Iteration 33 RMS(Cart)= 0.00002255 RMS(Int)= 0.00484548 Iteration 34 RMS(Cart)= 0.00002239 RMS(Int)= 0.00482943 Iteration 35 RMS(Cart)= 0.00002224 RMS(Int)= 0.00481348 Iteration 36 RMS(Cart)= 0.00002209 RMS(Int)= 0.00479765 Iteration 37 RMS(Cart)= 0.00002194 RMS(Int)= 0.00478191 Iteration 38 RMS(Cart)= 0.00002180 RMS(Int)= 0.00476629 Iteration 39 RMS(Cart)= 0.00002165 RMS(Int)= 0.00475077 Iteration 40 RMS(Cart)= 0.00002151 RMS(Int)= 0.00473535 Iteration 41 RMS(Cart)= 0.00002136 RMS(Int)= 0.00472003 Iteration 42 RMS(Cart)= 0.00002122 RMS(Int)= 0.00470481 Iteration 43 RMS(Cart)= 0.00002108 RMS(Int)= 0.00468970 Iteration 44 RMS(Cart)= 0.00002095 RMS(Int)= 0.00467468 Iteration 45 RMS(Cart)= 0.00002081 RMS(Int)= 0.00465976 Iteration 46 RMS(Cart)= 0.00002067 RMS(Int)= 0.00464494 Iteration 47 RMS(Cart)= 0.00002054 RMS(Int)= 0.00463021 Iteration 48 RMS(Cart)= 0.00002041 RMS(Int)= 0.00461558 Iteration 49 RMS(Cart)= 0.00002028 RMS(Int)= 0.00460104 Iteration 50 RMS(Cart)= 0.00002015 RMS(Int)= 0.00458660 Iteration 51 RMS(Cart)= 0.00002002 RMS(Int)= 0.00457225 Iteration 52 RMS(Cart)= 0.00001989 RMS(Int)= 0.00455799 Iteration 53 RMS(Cart)= 0.00001976 RMS(Int)= 0.00454382 Iteration 54 RMS(Cart)= 0.00001964 RMS(Int)= 0.00452974 Iteration 55 RMS(Cart)= 0.00001951 RMS(Int)= 0.00451574 Iteration 56 RMS(Cart)= 0.00001939 RMS(Int)= 0.00450184 Iteration 57 RMS(Cart)= 0.00001927 RMS(Int)= 0.00448802 Iteration 58 RMS(Cart)= 0.00001915 RMS(Int)= 0.00447429 Iteration 59 RMS(Cart)= 0.00001903 RMS(Int)= 0.00446065 Iteration 60 RMS(Cart)= 0.00001891 RMS(Int)= 0.00444709 Iteration 61 RMS(Cart)= 0.00001880 RMS(Int)= 0.00443361 Iteration 62 RMS(Cart)= 0.00001868 RMS(Int)= 0.00442022 Iteration 63 RMS(Cart)= 0.00001857 RMS(Int)= 0.00440691 Iteration 64 RMS(Cart)= 0.00001845 RMS(Int)= 0.00439368 Iteration 65 RMS(Cart)= 0.00001834 RMS(Int)= 0.00438053 Iteration 66 RMS(Cart)= 0.00001823 RMS(Int)= 0.00436746 Iteration 67 RMS(Cart)= 0.00001812 RMS(Int)= 0.00435447 Iteration 68 RMS(Cart)= 0.00001801 RMS(Int)= 0.00434156 Iteration 69 RMS(Cart)= 0.00001790 RMS(Int)= 0.00432872 Iteration 70 RMS(Cart)= 0.00001779 RMS(Int)= 0.00431597 Iteration 71 RMS(Cart)= 0.00001768 RMS(Int)= 0.00430329 Iteration 72 RMS(Cart)= 0.00001758 RMS(Int)= 0.00429068 Iteration 73 RMS(Cart)= 0.00001747 RMS(Int)= 0.00427815 Iteration 74 RMS(Cart)= 0.00001737 RMS(Int)= 0.00426570 Iteration 75 RMS(Cart)= 0.00001727 RMS(Int)= 0.00425332 Iteration 76 RMS(Cart)= 0.00001717 RMS(Int)= 0.00424101 Iteration 77 RMS(Cart)= 0.00001706 RMS(Int)= 0.00422877 Iteration 78 RMS(Cart)= 0.00001696 RMS(Int)= 0.00421661 Iteration 79 RMS(Cart)= 0.00001687 RMS(Int)= 0.00420451 Iteration 80 RMS(Cart)= 0.00001677 RMS(Int)= 0.00419249 Iteration 81 RMS(Cart)= 0.00001667 RMS(Int)= 0.00418054 Iteration 82 RMS(Cart)= 0.00001657 RMS(Int)= 0.00416865 Iteration 83 RMS(Cart)= 0.00001648 RMS(Int)= 0.00415684 Iteration 84 RMS(Cart)= 0.00001638 RMS(Int)= 0.00414509 Iteration 85 RMS(Cart)= 0.00001629 RMS(Int)= 0.00413341 Iteration 86 RMS(Cart)= 0.00001620 RMS(Int)= 0.00412180 Iteration 87 RMS(Cart)= 0.00001610 RMS(Int)= 0.00411025 Iteration 88 RMS(Cart)= 0.00001601 RMS(Int)= 0.00409877 Iteration 89 RMS(Cart)= 0.00001592 RMS(Int)= 0.00408735 Iteration 90 RMS(Cart)= 0.00001583 RMS(Int)= 0.00407600 Iteration 91 RMS(Cart)= 0.00001574 RMS(Int)= 0.00406471 Iteration 92 RMS(Cart)= 0.00001565 RMS(Int)= 0.00405349 Iteration 93 RMS(Cart)= 0.00001556 RMS(Int)= 0.00404233 Iteration 94 RMS(Cart)= 0.00001548 RMS(Int)= 0.00403123 Iteration 95 RMS(Cart)= 0.00001539 RMS(Int)= 0.00402019 Iteration 96 RMS(Cart)= 0.00001531 RMS(Int)= 0.00400921 Iteration 97 RMS(Cart)= 0.00001522 RMS(Int)= 0.00399830 Iteration 98 RMS(Cart)= 0.00001514 RMS(Int)= 0.00398744 Iteration 99 RMS(Cart)= 0.00001505 RMS(Int)= 0.00397665 Iteration100 RMS(Cart)= 0.00001497 RMS(Int)= 0.00396591 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00082401 RMS(Int)= 0.00523308 Iteration 2 RMS(Cart)= 0.00002686 RMS(Int)= 0.00521411 Iteration 3 RMS(Cart)= 0.00002666 RMS(Int)= 0.00519528 Iteration 4 RMS(Cart)= 0.00002646 RMS(Int)= 0.00517659 Iteration 5 RMS(Cart)= 0.00002627 RMS(Int)= 0.00515803 Iteration 6 RMS(Cart)= 0.00002608 RMS(Int)= 0.00513962 Iteration 7 RMS(Cart)= 0.00002589 RMS(Int)= 0.00512133 Iteration 8 RMS(Cart)= 0.00002570 RMS(Int)= 0.00510318 Iteration 9 RMS(Cart)= 0.00002551 RMS(Int)= 0.00508517 Iteration 10 RMS(Cart)= 0.00002533 RMS(Int)= 0.00506728 Iteration 11 RMS(Cart)= 0.00002514 RMS(Int)= 0.00504952 Iteration 12 RMS(Cart)= 0.00002496 RMS(Int)= 0.00503189 Iteration 13 RMS(Cart)= 0.00002478 RMS(Int)= 0.00501438 Iteration 14 RMS(Cart)= 0.00002461 RMS(Int)= 0.00499700 Iteration 15 RMS(Cart)= 0.00002443 RMS(Int)= 0.00497975 Iteration 16 RMS(Cart)= 0.00002426 RMS(Int)= 0.00496261 Iteration 17 RMS(Cart)= 0.00002409 RMS(Int)= 0.00494559 Iteration 18 RMS(Cart)= 0.00002392 RMS(Int)= 0.00492870 Iteration 19 RMS(Cart)= 0.00002375 RMS(Int)= 0.00491192 Iteration 20 RMS(Cart)= 0.00002359 RMS(Int)= 0.00489526 Iteration 21 RMS(Cart)= 0.00002343 RMS(Int)= 0.00487871 Iteration 22 RMS(Cart)= 0.00002326 RMS(Int)= 0.00486228 Iteration 23 RMS(Cart)= 0.00002310 RMS(Int)= 0.00484596 Iteration 24 RMS(Cart)= 0.00002294 RMS(Int)= 0.00482975 Iteration 25 RMS(Cart)= 0.00002279 RMS(Int)= 0.00481366 Iteration 26 RMS(Cart)= 0.00002263 RMS(Int)= 0.00479767 Iteration 27 RMS(Cart)= 0.00002248 RMS(Int)= 0.00478179 Iteration 28 RMS(Cart)= 0.00002233 RMS(Int)= 0.00476602 Iteration 29 RMS(Cart)= 0.00002218 RMS(Int)= 0.00475035 Iteration 30 RMS(Cart)= 0.00002203 RMS(Int)= 0.00473479 Iteration 31 RMS(Cart)= 0.00002188 RMS(Int)= 0.00471934 Iteration 32 RMS(Cart)= 0.00002173 RMS(Int)= 0.00470398 Iteration 33 RMS(Cart)= 0.00002159 RMS(Int)= 0.00468873 Iteration 34 RMS(Cart)= 0.00002145 RMS(Int)= 0.00467358 Iteration 35 RMS(Cart)= 0.00002131 RMS(Int)= 0.00465853 Iteration 36 RMS(Cart)= 0.00002117 RMS(Int)= 0.00464358 Iteration 37 RMS(Cart)= 0.00002103 RMS(Int)= 0.00462873 Iteration 38 RMS(Cart)= 0.00002089 RMS(Int)= 0.00461397 Iteration 39 RMS(Cart)= 0.00002075 RMS(Int)= 0.00459931 Iteration 40 RMS(Cart)= 0.00002062 RMS(Int)= 0.00458474 Iteration 41 RMS(Cart)= 0.00002049 RMS(Int)= 0.00457027 Iteration 42 RMS(Cart)= 0.00002035 RMS(Int)= 0.00455589 Iteration 43 RMS(Cart)= 0.00002022 RMS(Int)= 0.00454160 Iteration 44 RMS(Cart)= 0.00002009 RMS(Int)= 0.00452741 Iteration 45 RMS(Cart)= 0.00001997 RMS(Int)= 0.00451330 Iteration 46 RMS(Cart)= 0.00001984 RMS(Int)= 0.00449929 Iteration 47 RMS(Cart)= 0.00001971 RMS(Int)= 0.00448536 Iteration 48 RMS(Cart)= 0.00001959 RMS(Int)= 0.00447152 Iteration 49 RMS(Cart)= 0.00001947 RMS(Int)= 0.00445777 Iteration 50 RMS(Cart)= 0.00001934 RMS(Int)= 0.00444410 Iteration 51 RMS(Cart)= 0.00001922 RMS(Int)= 0.00443052 Iteration 52 RMS(Cart)= 0.00001910 RMS(Int)= 0.00441703 Iteration 53 RMS(Cart)= 0.00001899 RMS(Int)= 0.00440361 Iteration 54 RMS(Cart)= 0.00001887 RMS(Int)= 0.00439028 Iteration 55 RMS(Cart)= 0.00001875 RMS(Int)= 0.00437704 Iteration 56 RMS(Cart)= 0.00001864 RMS(Int)= 0.00436387 Iteration 57 RMS(Cart)= 0.00001852 RMS(Int)= 0.00435078 Iteration 58 RMS(Cart)= 0.00001841 RMS(Int)= 0.00433778 Iteration 59 RMS(Cart)= 0.00001830 RMS(Int)= 0.00432485 Iteration 60 RMS(Cart)= 0.00001819 RMS(Int)= 0.00431200 Iteration 61 RMS(Cart)= 0.00001808 RMS(Int)= 0.00429923 Iteration 62 RMS(Cart)= 0.00001797 RMS(Int)= 0.00428654 Iteration 63 RMS(Cart)= 0.00001786 RMS(Int)= 0.00427392 Iteration 64 RMS(Cart)= 0.00001775 RMS(Int)= 0.00426138 Iteration 65 RMS(Cart)= 0.00001765 RMS(Int)= 0.00424891 Iteration 66 RMS(Cart)= 0.00001754 RMS(Int)= 0.00423652 Iteration 67 RMS(Cart)= 0.00001744 RMS(Int)= 0.00422420 Iteration 68 RMS(Cart)= 0.00001733 RMS(Int)= 0.00421195 Iteration 69 RMS(Cart)= 0.00001723 RMS(Int)= 0.00419978 Iteration 70 RMS(Cart)= 0.00001713 RMS(Int)= 0.00418768 Iteration 71 RMS(Cart)= 0.00001703 RMS(Int)= 0.00417565 Iteration 72 RMS(Cart)= 0.00001693 RMS(Int)= 0.00416368 Iteration 73 RMS(Cart)= 0.00001683 RMS(Int)= 0.00415179 Iteration 74 RMS(Cart)= 0.00001673 RMS(Int)= 0.00413997 Iteration 75 RMS(Cart)= 0.00001664 RMS(Int)= 0.00412821 Iteration 76 RMS(Cart)= 0.00001654 RMS(Int)= 0.00411653 Iteration 77 RMS(Cart)= 0.00001645 RMS(Int)= 0.00410491 Iteration 78 RMS(Cart)= 0.00001635 RMS(Int)= 0.00409336 Iteration 79 RMS(Cart)= 0.00001626 RMS(Int)= 0.00408187 Iteration 80 RMS(Cart)= 0.00001616 RMS(Int)= 0.00407045 Iteration 81 RMS(Cart)= 0.00001607 RMS(Int)= 0.00405909 Iteration 82 RMS(Cart)= 0.00001598 RMS(Int)= 0.00404780 Iteration 83 RMS(Cart)= 0.00001589 RMS(Int)= 0.00403657 Iteration 84 RMS(Cart)= 0.00001580 RMS(Int)= 0.00402541 Iteration 85 RMS(Cart)= 0.00001571 RMS(Int)= 0.00401430 Iteration 86 RMS(Cart)= 0.00001562 RMS(Int)= 0.00400326 Iteration 87 RMS(Cart)= 0.00001554 RMS(Int)= 0.00399229 Iteration 88 RMS(Cart)= 0.00001545 RMS(Int)= 0.00398137 Iteration 89 RMS(Cart)= 0.00001537 RMS(Int)= 0.00397051 Iteration 90 RMS(Cart)= 0.00001528 RMS(Int)= 0.00395972 Iteration 91 RMS(Cart)= 0.00001520 RMS(Int)= 0.00394898 Iteration 92 RMS(Cart)= 0.00001511 RMS(Int)= 0.00393830 Iteration 93 RMS(Cart)= 0.00001503 RMS(Int)= 0.00392768 Iteration 94 RMS(Cart)= 0.00001495 RMS(Int)= 0.00391712 Iteration 95 RMS(Cart)= 0.00001487 RMS(Int)= 0.00390662 Iteration 96 RMS(Cart)= 0.00001478 RMS(Int)= 0.00389617 Iteration 97 RMS(Cart)= 0.00001470 RMS(Int)= 0.00388578 Iteration 98 RMS(Cart)= 0.00001462 RMS(Int)= 0.00387545 Iteration 99 RMS(Cart)= 0.00001455 RMS(Int)= 0.00386517 Iteration100 RMS(Cart)= 0.00001447 RMS(Int)= 0.00385495 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00080680 RMS(Int)= 0.00504853 Iteration 2 RMS(Cart)= 0.00002556 RMS(Int)= 0.00503075 Iteration 3 RMS(Cart)= 0.00002538 RMS(Int)= 0.00501308 Iteration 4 RMS(Cart)= 0.00002520 RMS(Int)= 0.00499555 Iteration 5 RMS(Cart)= 0.00002502 RMS(Int)= 0.00497814 Iteration 6 RMS(Cart)= 0.00002484 RMS(Int)= 0.00496086 Iteration 7 RMS(Cart)= 0.00002466 RMS(Int)= 0.00494370 Iteration 8 RMS(Cart)= 0.00002449 RMS(Int)= 0.00492666 Iteration 9 RMS(Cart)= 0.00002431 RMS(Int)= 0.00490974 Iteration 10 RMS(Cart)= 0.00002414 RMS(Int)= 0.00489294 Iteration 11 RMS(Cart)= 0.00002397 RMS(Int)= 0.00487626 Iteration 12 RMS(Cart)= 0.00002380 RMS(Int)= 0.00485969 Iteration 13 RMS(Cart)= 0.00002364 RMS(Int)= 0.00484324 Iteration 14 RMS(Cart)= 0.00002348 RMS(Int)= 0.00482690 Iteration 15 RMS(Cart)= 0.00002331 RMS(Int)= 0.00481068 Iteration 16 RMS(Cart)= 0.00002315 RMS(Int)= 0.00479457 Iteration 17 RMS(Cart)= 0.00002299 RMS(Int)= 0.00477856 Iteration 18 RMS(Cart)= 0.00002284 RMS(Int)= 0.00476267 Iteration 19 RMS(Cart)= 0.00002268 RMS(Int)= 0.00474689 Iteration 20 RMS(Cart)= 0.00002253 RMS(Int)= 0.00473121 Iteration 21 RMS(Cart)= 0.00002238 RMS(Int)= 0.00471564 Iteration 22 RMS(Cart)= 0.00002222 RMS(Int)= 0.00470017 Iteration 23 RMS(Cart)= 0.00002208 RMS(Int)= 0.00468481 Iteration 24 RMS(Cart)= 0.00002193 RMS(Int)= 0.00466955 Iteration 25 RMS(Cart)= 0.00002178 RMS(Int)= 0.00465439 Iteration 26 RMS(Cart)= 0.00002164 RMS(Int)= 0.00463933 Iteration 27 RMS(Cart)= 0.00002149 RMS(Int)= 0.00462437 Iteration 28 RMS(Cart)= 0.00002135 RMS(Int)= 0.00460951 Iteration 29 RMS(Cart)= 0.00002121 RMS(Int)= 0.00459475 Iteration 30 RMS(Cart)= 0.00002107 RMS(Int)= 0.00458008 Iteration 31 RMS(Cart)= 0.00002094 RMS(Int)= 0.00456551 Iteration 32 RMS(Cart)= 0.00002080 RMS(Int)= 0.00455103 Iteration 33 RMS(Cart)= 0.00002066 RMS(Int)= 0.00453665 Iteration 34 RMS(Cart)= 0.00002053 RMS(Int)= 0.00452236 Iteration 35 RMS(Cart)= 0.00002040 RMS(Int)= 0.00450816 Iteration 36 RMS(Cart)= 0.00002027 RMS(Int)= 0.00449406 Iteration 37 RMS(Cart)= 0.00002014 RMS(Int)= 0.00448004 Iteration 38 RMS(Cart)= 0.00002001 RMS(Int)= 0.00446611 Iteration 39 RMS(Cart)= 0.00001988 RMS(Int)= 0.00445227 Iteration 40 RMS(Cart)= 0.00001976 RMS(Int)= 0.00443852 Iteration 41 RMS(Cart)= 0.00001963 RMS(Int)= 0.00442486 Iteration 42 RMS(Cart)= 0.00001951 RMS(Int)= 0.00441128 Iteration 43 RMS(Cart)= 0.00001939 RMS(Int)= 0.00439778 Iteration 44 RMS(Cart)= 0.00001927 RMS(Int)= 0.00438437 Iteration 45 RMS(Cart)= 0.00001915 RMS(Int)= 0.00437105 Iteration 46 RMS(Cart)= 0.00001903 RMS(Int)= 0.00435780 Iteration 47 RMS(Cart)= 0.00001891 RMS(Int)= 0.00434464 Iteration 48 RMS(Cart)= 0.00001879 RMS(Int)= 0.00433156 Iteration 49 RMS(Cart)= 0.00001868 RMS(Int)= 0.00431856 Iteration 50 RMS(Cart)= 0.00001856 RMS(Int)= 0.00430564 Iteration 51 RMS(Cart)= 0.00001845 RMS(Int)= 0.00429279 Iteration 52 RMS(Cart)= 0.00001834 RMS(Int)= 0.00428003 Iteration 53 RMS(Cart)= 0.00001823 RMS(Int)= 0.00426734 Iteration 54 RMS(Cart)= 0.00001812 RMS(Int)= 0.00425473 Iteration 55 RMS(Cart)= 0.00001801 RMS(Int)= 0.00424220 Iteration 56 RMS(Cart)= 0.00001790 RMS(Int)= 0.00422974 Iteration 57 RMS(Cart)= 0.00001779 RMS(Int)= 0.00421735 Iteration 58 RMS(Cart)= 0.00001769 RMS(Int)= 0.00420504 Iteration 59 RMS(Cart)= 0.00001758 RMS(Int)= 0.00419281 Iteration 60 RMS(Cart)= 0.00001748 RMS(Int)= 0.00418064 Iteration 61 RMS(Cart)= 0.00001737 RMS(Int)= 0.00416855 Iteration 62 RMS(Cart)= 0.00001727 RMS(Int)= 0.00415653 Iteration 63 RMS(Cart)= 0.00001717 RMS(Int)= 0.00414457 Iteration 64 RMS(Cart)= 0.00001707 RMS(Int)= 0.00413269 Iteration 65 RMS(Cart)= 0.00001697 RMS(Int)= 0.00412088 Iteration 66 RMS(Cart)= 0.00001687 RMS(Int)= 0.00410914 Iteration 67 RMS(Cart)= 0.00001677 RMS(Int)= 0.00409746 Iteration 68 RMS(Cart)= 0.00001668 RMS(Int)= 0.00408585 Iteration 69 RMS(Cart)= 0.00001658 RMS(Int)= 0.00407431 Iteration 70 RMS(Cart)= 0.00001648 RMS(Int)= 0.00406284 Iteration 71 RMS(Cart)= 0.00001639 RMS(Int)= 0.00405143 Iteration 72 RMS(Cart)= 0.00001630 RMS(Int)= 0.00404009 Iteration 73 RMS(Cart)= 0.00001620 RMS(Int)= 0.00402881 Iteration 74 RMS(Cart)= 0.00001611 RMS(Int)= 0.00401759 Iteration 75 RMS(Cart)= 0.00001602 RMS(Int)= 0.00400644 Iteration 76 RMS(Cart)= 0.00001593 RMS(Int)= 0.00399535 Iteration 77 RMS(Cart)= 0.00001584 RMS(Int)= 0.00398433 Iteration 78 RMS(Cart)= 0.00001575 RMS(Int)= 0.00397336 Iteration 79 RMS(Cart)= 0.00001566 RMS(Int)= 0.00396246 Iteration 80 RMS(Cart)= 0.00001557 RMS(Int)= 0.00395162 Iteration 81 RMS(Cart)= 0.00001549 RMS(Int)= 0.00394083 Iteration 82 RMS(Cart)= 0.00001540 RMS(Int)= 0.00393011 Iteration 83 RMS(Cart)= 0.00001532 RMS(Int)= 0.00391945 Iteration 84 RMS(Cart)= 0.00001523 RMS(Int)= 0.00390885 Iteration 85 RMS(Cart)= 0.00001515 RMS(Int)= 0.00389830 Iteration 86 RMS(Cart)= 0.00001507 RMS(Int)= 0.00388781 Iteration 87 RMS(Cart)= 0.00001498 RMS(Int)= 0.00387738 Iteration 88 RMS(Cart)= 0.00001490 RMS(Int)= 0.00386701 Iteration 89 RMS(Cart)= 0.00001482 RMS(Int)= 0.00385669 Iteration 90 RMS(Cart)= 0.00001474 RMS(Int)= 0.00384643 Iteration 91 RMS(Cart)= 0.00001466 RMS(Int)= 0.00383622 Iteration 92 RMS(Cart)= 0.00001458 RMS(Int)= 0.00382607 Iteration 93 RMS(Cart)= 0.00001450 RMS(Int)= 0.00381598 Iteration 94 RMS(Cart)= 0.00001442 RMS(Int)= 0.00380594 Iteration 95 RMS(Cart)= 0.00001435 RMS(Int)= 0.00379595 Iteration 96 RMS(Cart)= 0.00001427 RMS(Int)= 0.00378601 Iteration 97 RMS(Cart)= 0.00001420 RMS(Int)= 0.00377613 Iteration 98 RMS(Cart)= 0.00001412 RMS(Int)= 0.00376630 Iteration 99 RMS(Cart)= 0.00001405 RMS(Int)= 0.00375652 Iteration100 RMS(Cart)= 0.00001397 RMS(Int)= 0.00374680 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00078997 RMS(Int)= 0.00487110 Iteration 2 RMS(Cart)= 0.00002432 RMS(Int)= 0.00485442 Iteration 3 RMS(Cart)= 0.00002415 RMS(Int)= 0.00483786 Iteration 4 RMS(Cart)= 0.00002398 RMS(Int)= 0.00482142 Iteration 5 RMS(Cart)= 0.00002381 RMS(Int)= 0.00480509 Iteration 6 RMS(Cart)= 0.00002365 RMS(Int)= 0.00478887 Iteration 7 RMS(Cart)= 0.00002349 RMS(Int)= 0.00477277 Iteration 8 RMS(Cart)= 0.00002332 RMS(Int)= 0.00475678 Iteration 9 RMS(Cart)= 0.00002316 RMS(Int)= 0.00474089 Iteration 10 RMS(Cart)= 0.00002300 RMS(Int)= 0.00472512 Iteration 11 RMS(Cart)= 0.00002285 RMS(Int)= 0.00470945 Iteration 12 RMS(Cart)= 0.00002269 RMS(Int)= 0.00469389 Iteration 13 RMS(Cart)= 0.00002254 RMS(Int)= 0.00467844 Iteration 14 RMS(Cart)= 0.00002239 RMS(Int)= 0.00466309 Iteration 15 RMS(Cart)= 0.00002223 RMS(Int)= 0.00464784 Iteration 16 RMS(Cart)= 0.00002209 RMS(Int)= 0.00463269 Iteration 17 RMS(Cart)= 0.00002194 RMS(Int)= 0.00461765 Iteration 18 RMS(Cart)= 0.00002179 RMS(Int)= 0.00460270 Iteration 19 RMS(Cart)= 0.00002165 RMS(Int)= 0.00458786 Iteration 20 RMS(Cart)= 0.00002150 RMS(Int)= 0.00457311 Iteration 21 RMS(Cart)= 0.00002136 RMS(Int)= 0.00455846 Iteration 22 RMS(Cart)= 0.00002122 RMS(Int)= 0.00454391 Iteration 23 RMS(Cart)= 0.00002108 RMS(Int)= 0.00452945 Iteration 24 RMS(Cart)= 0.00002095 RMS(Int)= 0.00451509 Iteration 25 RMS(Cart)= 0.00002081 RMS(Int)= 0.00450081 Iteration 26 RMS(Cart)= 0.00002068 RMS(Int)= 0.00448664 Iteration 27 RMS(Cart)= 0.00002054 RMS(Int)= 0.00447255 Iteration 28 RMS(Cart)= 0.00002041 RMS(Int)= 0.00445855 Iteration 29 RMS(Cart)= 0.00002028 RMS(Int)= 0.00444464 Iteration 30 RMS(Cart)= 0.00002015 RMS(Int)= 0.00443082 Iteration 31 RMS(Cart)= 0.00002002 RMS(Int)= 0.00441709 Iteration 32 RMS(Cart)= 0.00001989 RMS(Int)= 0.00440345 Iteration 33 RMS(Cart)= 0.00001977 RMS(Int)= 0.00438989 Iteration 34 RMS(Cart)= 0.00001964 RMS(Int)= 0.00437642 Iteration 35 RMS(Cart)= 0.00001952 RMS(Int)= 0.00436303 Iteration 36 RMS(Cart)= 0.00001940 RMS(Int)= 0.00434973 Iteration 37 RMS(Cart)= 0.00001928 RMS(Int)= 0.00433651 Iteration 38 RMS(Cart)= 0.00001916 RMS(Int)= 0.00432337 Iteration 39 RMS(Cart)= 0.00001904 RMS(Int)= 0.00431031 Iteration 40 RMS(Cart)= 0.00001892 RMS(Int)= 0.00429733 Iteration 41 RMS(Cart)= 0.00001881 RMS(Int)= 0.00428444 Iteration 42 RMS(Cart)= 0.00001869 RMS(Int)= 0.00427162 Iteration 43 RMS(Cart)= 0.00001858 RMS(Int)= 0.00425888 Iteration 44 RMS(Cart)= 0.00001846 RMS(Int)= 0.00424621 Iteration 45 RMS(Cart)= 0.00001835 RMS(Int)= 0.00423363 Iteration 46 RMS(Cart)= 0.00001824 RMS(Int)= 0.00422112 Iteration 47 RMS(Cart)= 0.00001813 RMS(Int)= 0.00420869 Iteration 48 RMS(Cart)= 0.00001802 RMS(Int)= 0.00419633 Iteration 49 RMS(Cart)= 0.00001791 RMS(Int)= 0.00418404 Iteration 50 RMS(Cart)= 0.00001780 RMS(Int)= 0.00417183 Iteration 51 RMS(Cart)= 0.00001770 RMS(Int)= 0.00415969 Iteration 52 RMS(Cart)= 0.00001759 RMS(Int)= 0.00414762 Iteration 53 RMS(Cart)= 0.00001749 RMS(Int)= 0.00413563 Iteration 54 RMS(Cart)= 0.00001739 RMS(Int)= 0.00412370 Iteration 55 RMS(Cart)= 0.00001728 RMS(Int)= 0.00411185 Iteration 56 RMS(Cart)= 0.00001718 RMS(Int)= 0.00410007 Iteration 57 RMS(Cart)= 0.00001708 RMS(Int)= 0.00408835 Iteration 58 RMS(Cart)= 0.00001698 RMS(Int)= 0.00407670 Iteration 59 RMS(Cart)= 0.00001688 RMS(Int)= 0.00406512 Iteration 60 RMS(Cart)= 0.00001679 RMS(Int)= 0.00405361 Iteration 61 RMS(Cart)= 0.00001669 RMS(Int)= 0.00404216 Iteration 62 RMS(Cart)= 0.00001659 RMS(Int)= 0.00403078 Iteration 63 RMS(Cart)= 0.00001650 RMS(Int)= 0.00401947 Iteration 64 RMS(Cart)= 0.00001640 RMS(Int)= 0.00400821 Iteration 65 RMS(Cart)= 0.00001631 RMS(Int)= 0.00399703 Iteration 66 RMS(Cart)= 0.00001622 RMS(Int)= 0.00398591 Iteration 67 RMS(Cart)= 0.00001612 RMS(Int)= 0.00397485 Iteration 68 RMS(Cart)= 0.00001603 RMS(Int)= 0.00396385 Iteration 69 RMS(Cart)= 0.00001594 RMS(Int)= 0.00395291 Iteration 70 RMS(Cart)= 0.00001585 RMS(Int)= 0.00394204 Iteration 71 RMS(Cart)= 0.00001576 RMS(Int)= 0.00393123 Iteration 72 RMS(Cart)= 0.00001568 RMS(Int)= 0.00392047 Iteration 73 RMS(Cart)= 0.00001559 RMS(Int)= 0.00390978 Iteration 74 RMS(Cart)= 0.00001550 RMS(Int)= 0.00389915 Iteration 75 RMS(Cart)= 0.00001542 RMS(Int)= 0.00388857 Iteration 76 RMS(Cart)= 0.00001533 RMS(Int)= 0.00387806 Iteration 77 RMS(Cart)= 0.00001525 RMS(Int)= 0.00386760 Iteration 78 RMS(Cart)= 0.00001516 RMS(Int)= 0.00385720 Iteration 79 RMS(Cart)= 0.00001508 RMS(Int)= 0.00384686 Iteration 80 RMS(Cart)= 0.00001500 RMS(Int)= 0.00383657 Iteration 81 RMS(Cart)= 0.00001492 RMS(Int)= 0.00382634 Iteration 82 RMS(Cart)= 0.00001483 RMS(Int)= 0.00381616 Iteration 83 RMS(Cart)= 0.00001475 RMS(Int)= 0.00380604 Iteration 84 RMS(Cart)= 0.00001467 RMS(Int)= 0.00379598 Iteration 85 RMS(Cart)= 0.00001460 RMS(Int)= 0.00378596 Iteration 86 RMS(Cart)= 0.00001452 RMS(Int)= 0.00377601 Iteration 87 RMS(Cart)= 0.00001444 RMS(Int)= 0.00376610 Iteration 88 RMS(Cart)= 0.00001436 RMS(Int)= 0.00375625 Iteration 89 RMS(Cart)= 0.00001429 RMS(Int)= 0.00374645 Iteration 90 RMS(Cart)= 0.00001421 RMS(Int)= 0.00373670 Iteration 91 RMS(Cart)= 0.00001413 RMS(Int)= 0.00372701 Iteration 92 RMS(Cart)= 0.00001406 RMS(Int)= 0.00371736 Iteration 93 RMS(Cart)= 0.00001399 RMS(Int)= 0.00370777 Iteration 94 RMS(Cart)= 0.00001391 RMS(Int)= 0.00369822 Iteration 95 RMS(Cart)= 0.00001384 RMS(Int)= 0.00368873 Iteration 96 RMS(Cart)= 0.00001377 RMS(Int)= 0.00367929 Iteration 97 RMS(Cart)= 0.00001370 RMS(Int)= 0.00366989 Iteration 98 RMS(Cart)= 0.00001362 RMS(Int)= 0.00366054 Iteration 99 RMS(Cart)= 0.00001355 RMS(Int)= 0.00365125 Iteration100 RMS(Cart)= 0.00001348 RMS(Int)= 0.00364200 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00077354 RMS(Int)= 0.00470158 Iteration 2 RMS(Cart)= 0.00002314 RMS(Int)= 0.00468595 Iteration 3 RMS(Cart)= 0.00002298 RMS(Int)= 0.00467041 Iteration 4 RMS(Cart)= 0.00002282 RMS(Int)= 0.00465499 Iteration 5 RMS(Cart)= 0.00002267 RMS(Int)= 0.00463967 Iteration 6 RMS(Cart)= 0.00002252 RMS(Int)= 0.00462445 Iteration 7 RMS(Cart)= 0.00002236 RMS(Int)= 0.00460933 Iteration 8 RMS(Cart)= 0.00002221 RMS(Int)= 0.00459432 Iteration 9 RMS(Cart)= 0.00002206 RMS(Int)= 0.00457941 Iteration 10 RMS(Cart)= 0.00002192 RMS(Int)= 0.00456460 Iteration 11 RMS(Cart)= 0.00002177 RMS(Int)= 0.00454988 Iteration 12 RMS(Cart)= 0.00002163 RMS(Int)= 0.00453526 Iteration 13 RMS(Cart)= 0.00002148 RMS(Int)= 0.00452074 Iteration 14 RMS(Cart)= 0.00002134 RMS(Int)= 0.00450632 Iteration 15 RMS(Cart)= 0.00002120 RMS(Int)= 0.00449199 Iteration 16 RMS(Cart)= 0.00002106 RMS(Int)= 0.00447775 Iteration 17 RMS(Cart)= 0.00002093 RMS(Int)= 0.00446360 Iteration 18 RMS(Cart)= 0.00002079 RMS(Int)= 0.00444955 Iteration 19 RMS(Cart)= 0.00002066 RMS(Int)= 0.00443559 Iteration 20 RMS(Cart)= 0.00002052 RMS(Int)= 0.00442172 Iteration 21 RMS(Cart)= 0.00002039 RMS(Int)= 0.00440793 Iteration 22 RMS(Cart)= 0.00002026 RMS(Int)= 0.00439424 Iteration 23 RMS(Cart)= 0.00002013 RMS(Int)= 0.00438063 Iteration 24 RMS(Cart)= 0.00002000 RMS(Int)= 0.00436711 Iteration 25 RMS(Cart)= 0.00001988 RMS(Int)= 0.00435367 Iteration 26 RMS(Cart)= 0.00001975 RMS(Int)= 0.00434032 Iteration 27 RMS(Cart)= 0.00001963 RMS(Int)= 0.00432706 Iteration 28 RMS(Cart)= 0.00001950 RMS(Int)= 0.00431387 Iteration 29 RMS(Cart)= 0.00001938 RMS(Int)= 0.00430077 Iteration 30 RMS(Cart)= 0.00001926 RMS(Int)= 0.00428775 Iteration 31 RMS(Cart)= 0.00001914 RMS(Int)= 0.00427481 Iteration 32 RMS(Cart)= 0.00001902 RMS(Int)= 0.00426195 Iteration 33 RMS(Cart)= 0.00001891 RMS(Int)= 0.00424917 Iteration 34 RMS(Cart)= 0.00001879 RMS(Int)= 0.00423647 Iteration 35 RMS(Cart)= 0.00001867 RMS(Int)= 0.00422385 Iteration 36 RMS(Cart)= 0.00001856 RMS(Int)= 0.00421130 Iteration 37 RMS(Cart)= 0.00001845 RMS(Int)= 0.00419883 Iteration 38 RMS(Cart)= 0.00001834 RMS(Int)= 0.00418644 Iteration 39 RMS(Cart)= 0.00001822 RMS(Int)= 0.00417412 Iteration 40 RMS(Cart)= 0.00001811 RMS(Int)= 0.00416187 Iteration 41 RMS(Cart)= 0.00001801 RMS(Int)= 0.00414970 Iteration 42 RMS(Cart)= 0.00001790 RMS(Int)= 0.00413760 Iteration 43 RMS(Cart)= 0.00001779 RMS(Int)= 0.00412557 Iteration 44 RMS(Cart)= 0.00001769 RMS(Int)= 0.00411362 Iteration 45 RMS(Cart)= 0.00001758 RMS(Int)= 0.00410173 Iteration 46 RMS(Cart)= 0.00001748 RMS(Int)= 0.00408992 Iteration 47 RMS(Cart)= 0.00001737 RMS(Int)= 0.00407817 Iteration 48 RMS(Cart)= 0.00001727 RMS(Int)= 0.00406650 Iteration 49 RMS(Cart)= 0.00001717 RMS(Int)= 0.00405489 Iteration 50 RMS(Cart)= 0.00001707 RMS(Int)= 0.00404335 Iteration 51 RMS(Cart)= 0.00001697 RMS(Int)= 0.00403188 Iteration 52 RMS(Cart)= 0.00001687 RMS(Int)= 0.00402047 Iteration 53 RMS(Cart)= 0.00001677 RMS(Int)= 0.00400913 Iteration 54 RMS(Cart)= 0.00001668 RMS(Int)= 0.00399786 Iteration 55 RMS(Cart)= 0.00001658 RMS(Int)= 0.00398665 Iteration 56 RMS(Cart)= 0.00001649 RMS(Int)= 0.00397550 Iteration 57 RMS(Cart)= 0.00001639 RMS(Int)= 0.00396442 Iteration 58 RMS(Cart)= 0.00001630 RMS(Int)= 0.00395340 Iteration 59 RMS(Cart)= 0.00001621 RMS(Int)= 0.00394244 Iteration 60 RMS(Cart)= 0.00001611 RMS(Int)= 0.00393155 Iteration 61 RMS(Cart)= 0.00001602 RMS(Int)= 0.00392072 Iteration 62 RMS(Cart)= 0.00001593 RMS(Int)= 0.00390995 Iteration 63 RMS(Cart)= 0.00001584 RMS(Int)= 0.00389923 Iteration 64 RMS(Cart)= 0.00001576 RMS(Int)= 0.00388858 Iteration 65 RMS(Cart)= 0.00001567 RMS(Int)= 0.00387799 Iteration 66 RMS(Cart)= 0.00001558 RMS(Int)= 0.00386746 Iteration 67 RMS(Cart)= 0.00001549 RMS(Int)= 0.00385698 Iteration 68 RMS(Cart)= 0.00001541 RMS(Int)= 0.00384657 Iteration 69 RMS(Cart)= 0.00001532 RMS(Int)= 0.00383621 Iteration 70 RMS(Cart)= 0.00001524 RMS(Int)= 0.00382590 Iteration 71 RMS(Cart)= 0.00001516 RMS(Int)= 0.00381566 Iteration 72 RMS(Cart)= 0.00001507 RMS(Int)= 0.00380547 Iteration 73 RMS(Cart)= 0.00001499 RMS(Int)= 0.00379533 Iteration 74 RMS(Cart)= 0.00001491 RMS(Int)= 0.00378525 Iteration 75 RMS(Cart)= 0.00001483 RMS(Int)= 0.00377523 Iteration 76 RMS(Cart)= 0.00001475 RMS(Int)= 0.00376526 Iteration 77 RMS(Cart)= 0.00001467 RMS(Int)= 0.00375534 Iteration 78 RMS(Cart)= 0.00001459 RMS(Int)= 0.00374548 Iteration 79 RMS(Cart)= 0.00001451 RMS(Int)= 0.00373567 Iteration 80 RMS(Cart)= 0.00001443 RMS(Int)= 0.00372591 Iteration 81 RMS(Cart)= 0.00001436 RMS(Int)= 0.00371620 Iteration 82 RMS(Cart)= 0.00001428 RMS(Int)= 0.00370655 Iteration 83 RMS(Cart)= 0.00001420 RMS(Int)= 0.00369694 Iteration 84 RMS(Cart)= 0.00001413 RMS(Int)= 0.00368739 Iteration 85 RMS(Cart)= 0.00001406 RMS(Int)= 0.00367789 Iteration 86 RMS(Cart)= 0.00001398 RMS(Int)= 0.00366843 Iteration 87 RMS(Cart)= 0.00001391 RMS(Int)= 0.00365903 Iteration 88 RMS(Cart)= 0.00001384 RMS(Int)= 0.00364967 Iteration 89 RMS(Cart)= 0.00001376 RMS(Int)= 0.00364037 Iteration 90 RMS(Cart)= 0.00001369 RMS(Int)= 0.00363111 Iteration 91 RMS(Cart)= 0.00001362 RMS(Int)= 0.00362190 Iteration 92 RMS(Cart)= 0.00001355 RMS(Int)= 0.00361274 Iteration 93 RMS(Cart)= 0.00001348 RMS(Int)= 0.00360363 Iteration 94 RMS(Cart)= 0.00001341 RMS(Int)= 0.00359456 Iteration 95 RMS(Cart)= 0.00001334 RMS(Int)= 0.00358554 Iteration 96 RMS(Cart)= 0.00001327 RMS(Int)= 0.00357656 Iteration 97 RMS(Cart)= 0.00001321 RMS(Int)= 0.00356763 Iteration 98 RMS(Cart)= 0.00001314 RMS(Int)= 0.00355875 Iteration 99 RMS(Cart)= 0.00001307 RMS(Int)= 0.00354991 Iteration100 RMS(Cart)= 0.00001301 RMS(Int)= 0.00354111 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00934112 RMS(Int)= 0.60613861 Iteration 2 RMS(Cart)= 0.00715789 RMS(Int)= 0.29274460 Iteration 3 RMS(Cart)= 0.00505405 RMS(Int)= 0.39830207 Iteration 4 RMS(Cart)= 0.00473419 RMS(Int)= 0.54115902 Iteration 5 RMS(Cart)= 0.00668221 RMS(Int)= 0.34903409 Iteration 6 RMS(Cart)= 0.00449366 RMS(Int)= 0.52240190 Iteration 7 RMS(Cart)= 0.00608664 RMS(Int)= 0.42017070 Iteration 8 RMS(Cart)= 0.00462289 RMS(Int)= 0.61627096 Iteration 9 RMS(Cart)= 0.00713177 RMS(Int)= 0.41171324 Iteration 10 RMS(Cart)= 0.00453213 RMS(Int)= 0.52800640 Iteration 11 RMS(Cart)= 0.00687919 RMS(Int)= 0.44086682 Iteration 12 RMS(Cart)= 0.00496840 RMS(Int)= 0.53878874 Iteration 13 RMS(Cart)= 0.00677978 RMS(Int)= 0.37148689 Iteration 14 RMS(Cart)= 0.00452248 RMS(Int)= 0.57174064 Iteration 15 RMS(Cart)= 0.00666992 RMS(Int)= 0.40993546 Iteration 16 RMS(Cart)= 0.00449537 RMS(Int)= 0.55556341 Iteration 17 RMS(Cart)= 0.00722229 RMS(Int)= 0.38313331 Iteration 18 RMS(Cart)= 0.00452469 RMS(Int)= 0.56713235 Iteration 19 RMS(Cart)= 0.00655895 RMS(Int)= 0.41508640 Iteration 20 RMS(Cart)= 0.00454883 RMS(Int)= 0.56544217 Iteration 21 RMS(Cart)= 0.00738420 RMS(Int)= 0.37479328 Iteration 22 RMS(Cart)= 0.00447773 RMS(Int)= 0.53735854 Iteration 23 RMS(Cart)= 0.00618309 RMS(Int)= 0.42403285 Iteration 24 RMS(Cart)= 0.00467566 RMS(Int)= 0.60680937 Iteration 25 RMS(Cart)= 0.00792950 RMS(Int)= 0.34500947 Iteration 26 RMS(Cart)= 0.00444854 RMS(Int)= 0.44846707 Iteration 27 RMS(Cart)= 0.00512981 RMS(Int)= 0.48731548 Iteration 28 RMS(Cart)= 0.00584183 RMS(Int)= 0.41350952 Iteration 29 RMS(Cart)= 0.00486492 RMS(Int)= 0.51827928 Iteration 30 RMS(Cart)= 0.00633670 RMS(Int)= 0.36627801 Iteration 31 RMS(Cart)= 0.00454032 RMS(Int)= 0.59202908 Iteration 32 RMS(Cart)= 0.00697162 RMS(Int)= 0.40334712 Iteration 33 RMS(Cart)= 0.00445766 RMS(Int)= 0.53535861 Iteration 34 RMS(Cart)= 0.00691043 RMS(Int)= 0.41071347 Iteration 35 RMS(Cart)= 0.00472152 RMS(Int)= 0.58646476 Iteration 36 RMS(Cart)= 0.00746998 RMS(Int)= 0.34041371 Iteration 37 RMS(Cart)= 0.00448740 RMS(Int)= 0.46001428 Iteration 38 RMS(Cart)= 0.00530062 RMS(Int)= 0.46328834 Iteration 39 RMS(Cart)= 0.00539765 RMS(Int)= 0.45502495 Iteration 40 RMS(Cart)= 0.00528124 RMS(Int)= 0.46474857 Iteration 41 RMS(Cart)= 0.00542345 RMS(Int)= 0.44737494 Iteration 42 RMS(Cart)= 0.00520688 RMS(Int)= 0.47009552 Iteration 43 RMS(Cart)= 0.00551919 RMS(Int)= 0.43217583 Iteration 44 RMS(Cart)= 0.00505837 RMS(Int)= 0.48449588 Iteration 45 RMS(Cart)= 0.00577071 RMS(Int)= 0.40268519 Iteration 46 RMS(Cart)= 0.00479226 RMS(Int)= 0.52826136 Iteration 47 RMS(Cart)= 0.00648088 RMS(Int)= 0.35610631 Iteration 48 RMS(Cart)= 0.00450735 RMS(Int)= 0.55482396 Iteration 49 RMS(Cart)= 0.00649616 RMS(Int)= 0.41050895 Iteration 50 RMS(Cart)= 0.00449739 RMS(Int)= 0.56925846 Iteration 51 RMS(Cart)= 0.00739440 RMS(Int)= 0.36716611 Iteration 52 RMS(Cart)= 0.00445776 RMS(Int)= 0.51914702 Iteration 53 RMS(Cart)= 0.00596852 RMS(Int)= 0.43002285 Iteration 54 RMS(Cart)= 0.00477859 RMS(Int)= 0.59347519 Iteration 55 RMS(Cart)= 0.00683357 RMS(Int)= 0.41622074 Iteration 56 RMS(Cart)= 0.00456425 RMS(Int)= 0.54653003 Iteration 57 RMS(Cart)= 0.00716171 RMS(Int)= 0.40414781 Iteration 58 RMS(Cart)= 0.00464988 RMS(Int)= 0.61742301 Iteration 59 RMS(Cart)= 0.00719318 RMS(Int)= 0.40657647 Iteration 60 RMS(Cart)= 0.00450008 RMS(Int)= 0.52379063 Iteration 61 RMS(Cart)= 0.00677672 RMS(Int)= 0.44458564 Iteration 62 RMS(Cart)= 0.00501185 RMS(Int)= 0.52959831 Iteration 63 RMS(Cart)= 0.00662423 RMS(Int)= 0.37864551 Iteration 64 RMS(Cart)= 0.00456384 RMS(Int)= 0.60028746 Iteration 65 RMS(Cart)= 0.00704334 RMS(Int)= 0.40437860 Iteration 66 RMS(Cart)= 0.00447105 RMS(Int)= 0.53155139 Iteration 67 RMS(Cart)= 0.00686675 RMS(Int)= 0.42055344 Iteration 68 RMS(Cart)= 0.00480027 RMS(Int)= 0.56702716 Iteration 69 RMS(Cart)= 0.00719177 RMS(Int)= 0.34979571 Iteration 70 RMS(Cart)= 0.00446953 RMS(Int)= 0.49310003 Iteration 71 RMS(Cart)= 0.00569439 RMS(Int)= 0.43745854 Iteration 72 RMS(Cart)= 0.00491701 RMS(Int)= 0.54475208 Iteration 73 RMS(Cart)= 0.00627197 RMS(Int)= 0.42452169 Iteration 74 RMS(Cart)= 0.00468127 RMS(Int)= 0.59977784 Iteration 75 RMS(Cart)= 0.00785573 RMS(Int)= 0.34977415 Iteration 76 RMS(Cart)= 0.00443342 RMS(Int)= 0.45985550 Iteration 77 RMS(Cart)= 0.00525684 RMS(Int)= 0.47327810 Iteration 78 RMS(Cart)= 0.00558743 RMS(Int)= 0.44075843 Iteration 79 RMS(Cart)= 0.00512475 RMS(Int)= 0.48079621 Iteration 80 RMS(Cart)= 0.00571198 RMS(Int)= 0.41349493 Iteration 81 RMS(Cart)= 0.00488012 RMS(Int)= 0.51141731 Iteration 82 RMS(Cart)= 0.00621874 RMS(Int)= 0.37008301 Iteration 83 RMS(Cart)= 0.00456273 RMS(Int)= 0.61062756 Iteration 84 RMS(Cart)= 0.00722039 RMS(Int)= 0.40029100 Iteration 85 RMS(Cart)= 0.00446595 RMS(Int)= 0.52279503 Iteration 86 RMS(Cart)= 0.00671343 RMS(Int)= 0.43711771 Iteration 87 RMS(Cart)= 0.00495314 RMS(Int)= 0.53553441 Iteration 88 RMS(Cart)= 0.00670659 RMS(Int)= 0.37080205 Iteration 89 RMS(Cart)= 0.00452623 RMS(Int)= 0.57535983 Iteration 90 RMS(Cart)= 0.00672279 RMS(Int)= 0.40869770 Iteration 91 RMS(Cart)= 0.00448537 RMS(Int)= 0.55153779 Iteration 92 RMS(Cart)= 0.00716215 RMS(Int)= 0.38779832 Iteration 93 RMS(Cart)= 0.00455279 RMS(Int)= 0.58186148 Iteration 94 RMS(Cart)= 0.00674654 RMS(Int)= 0.41176561 Iteration 95 RMS(Cart)= 0.00451574 RMS(Int)= 0.55034863 Iteration 96 RMS(Cart)= 0.00717168 RMS(Int)= 0.39266731 Iteration 97 RMS(Cart)= 0.00457792 RMS(Int)= 0.59221589 Iteration 98 RMS(Cart)= 0.00687378 RMS(Int)= 0.41014293 Iteration 99 RMS(Cart)= 0.00450510 RMS(Int)= 0.54164893 Iteration100 RMS(Cart)= 0.00704723 RMS(Int)= 0.40629789 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67706 -0.00019 -0.00005 -0.00033 -0.00037 2.67669 R2 2.51462 0.00024 0.00016 0.00036 0.00054 2.51515 R3 2.05183 0.00002 -0.00002 0.00000 -0.00001 2.05182 R4 6.31618 0.00000 0.01043 0.00141 0.01184 6.32802 R5 2.66514 0.00020 -0.00002 0.00023 0.00023 2.66537 R6 2.05064 0.00000 0.00001 0.00000 0.00001 2.05065 R7 2.66581 -0.00003 0.00004 -0.00010 -0.00004 2.66577 R8 2.05285 0.00001 -0.00001 0.00000 0.00000 2.05285 R9 2.67624 0.00020 -0.00008 0.00021 0.00014 2.67638 R10 2.05074 -0.00001 0.00001 -0.00002 0.00000 2.05074 R11 2.51611 -0.00054 0.00012 -0.00042 -0.00029 2.51582 R12 2.05353 0.00003 -0.00005 0.00004 -0.00001 2.05352 R13 6.41722 0.00015 -0.01931 0.00404 -0.01511 6.40211 R14 4.81452 -0.00004 0.00811 0.00135 0.00948 4.82400 R15 7.80480 -0.00006 -0.00443 0.00638 0.00204 7.80684 R16 1.41440 0.00007 -0.00001 0.00006 0.00035 1.41475 R17 1.40832 0.00000 0.00000 -0.00001 0.00021 1.40853 A1 1.99986 0.00008 -0.00003 0.00006 0.00001 1.99988 A2 2.17835 0.00012 -0.00009 0.00056 0.00048 2.17882 A3 2.10497 -0.00020 0.00012 -0.00062 -0.00049 2.10448 A4 1.35316 -0.00022 0.00097 -0.00067 0.00031 1.35347 A5 2.07573 -0.00009 0.00008 -0.00003 0.00006 2.07578 A6 2.06836 0.00011 -0.00014 0.00022 0.00007 2.06844 A7 2.13910 -0.00002 0.00006 -0.00019 -0.00013 2.13897 A8 2.11275 0.00004 -0.00009 0.00008 -0.00001 2.11274 A9 2.08542 -0.00003 0.00009 -0.00010 -0.00002 2.08540 A10 2.08502 -0.00001 0.00000 0.00002 0.00002 2.08504 A11 2.07732 -0.00014 0.00013 -0.00020 -0.00007 2.07725 A12 2.13736 0.00005 -0.00009 0.00010 0.00002 2.13738 A13 2.06850 0.00009 -0.00005 0.00010 0.00005 2.06855 A14 1.99821 0.00015 -0.00008 0.00021 0.00012 1.99833 A15 2.18136 -0.00008 0.00012 -0.00010 0.00002 2.18139 A16 2.10361 -0.00006 -0.00004 -0.00011 -0.00015 2.10346 A17 0.10485 -0.00015 -0.00743 -0.00160 -0.00905 0.09580 A18 2.30251 -0.00003 -0.00002 -0.00012 -0.00012 2.30239 A19 3.13546 0.00004 0.00666 0.00111 0.00451 3.13997 A20 1.95745 0.00011 -0.00169 0.00016 -0.00154 1.95591 A21 1.12145 0.00012 0.00474 0.00112 0.00583 1.12728 A22 1.67160 -0.00014 -0.00870 -0.00390 -0.01256 1.65903 A23 1.64340 -0.00015 -0.00580 -0.00038 -0.00618 1.63722 A24 1.51186 -0.00004 -0.00664 -0.00135 -0.00792 1.50395 A25 1.71571 -0.00009 -0.00518 -0.00100 -0.00616 1.70954 A26 3.03075 0.00002 0.00004 -0.00001 0.00003 3.03078 A27 3.11702 -0.00001 0.00242 0.00070 0.00335 3.12038 D1 -0.00173 0.00003 0.00034 0.00020 0.00056 -0.00117 D2 3.14067 0.00002 0.00060 0.00027 0.00089 3.14156 D3 3.13939 0.00001 -0.00081 -0.00003 -0.00085 3.13855 D4 -0.00139 0.00000 -0.00055 0.00004 -0.00052 -0.00191 D5 1.61839 -0.00001 0.00807 0.00979 0.01784 1.63623 D6 -1.61593 0.00000 0.00805 0.00983 0.01787 -1.59806 D7 0.00143 -0.00003 -0.00044 -0.00011 -0.00062 0.00081 D8 2.96312 -0.00001 -0.00782 -0.00250 -3.10105 -0.13793 D9 -3.13972 -0.00001 0.00065 0.00011 0.00072 -3.13899 D10 -0.17802 0.00001 -0.00673 -0.00229 -3.09971 3.00545 D11 -1.49117 -0.00002 0.00777 0.00945 0.01722 -1.47395 D12 0.00067 -0.00001 -0.00017 0.00001 -0.00014 0.00052 D13 -3.14049 -0.00002 -0.00010 -0.00021 -0.00031 -3.14080 D14 3.14142 0.00000 -0.00044 -0.00006 -0.00049 3.14093 D15 0.00026 0.00000 -0.00037 -0.00028 -0.00066 -0.00040 D16 0.00094 -0.00002 0.00002 -0.00031 -0.00032 0.00062 D17 3.14139 0.00000 -0.00020 -0.00015 -0.00038 3.14101 D18 -3.14109 -0.00001 -0.00005 -0.00010 -0.00015 -3.14124 D19 -0.00064 0.00000 -0.00028 0.00007 -0.00022 -0.00086 D20 -0.00134 0.00003 -0.00006 0.00039 0.00033 -0.00101 D21 3.13878 0.00001 -0.00082 0.00001 -0.00087 3.13791 D22 3.14135 0.00001 0.00016 0.00023 0.00039 -3.14144 D23 -0.00172 0.00000 -0.00060 -0.00015 -0.00080 -0.00252 D24 2.29986 0.00000 0.00552 0.00308 0.00860 2.30847 D25 -0.84142 -0.00002 0.00730 0.00310 0.01048 -0.83094 D26 0.00013 0.00000 0.00030 -0.00019 0.00017 0.00030 D27 2.98927 -0.00002 -0.00062 -0.00042 -0.00105 2.98821 D28 -3.14005 0.00001 0.00103 0.00017 0.00130 -3.13875 D29 -0.15092 0.00000 0.00011 -0.00006 0.00008 -0.15084 D30 -0.79075 0.00001 0.00713 0.00284 0.00986 -0.78089 D31 1.60425 0.00003 0.00984 0.01007 0.01991 1.62416 D32 1.47658 0.00003 0.01131 0.01026 0.02157 1.49815 D33 2.49559 0.00000 0.01832 0.00598 3.11503 -0.67257 D34 2.15836 0.00002 0.01078 0.00354 0.01433 2.17269 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.050101 0.001800 NO RMS Displacement 0.009341 0.001200 NO Predicted change in Energy=-1.437405D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:42:17 2008, MaxMem= 62914560 cpu: 0.7 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052779 0.052552 -0.264699 2 6 0 0.042582 0.071921 1.148399 3 6 0 1.318635 0.019469 1.746990 4 6 0 2.488397 -0.050689 0.961681 5 6 0 2.368554 -0.067411 -0.449417 6 7 0 1.116114 -0.014184 -0.897703 7 1 0 1.402148 0.033051 2.830014 8 1 0 -0.982749 0.085966 -0.824117 9 1 0 -0.872823 0.125646 1.728668 10 1 0 3.481241 -0.091452 1.397883 11 1 0 3.202038 -0.116299 -1.144961 12 1 0 1.016111 0.312206 -3.427524 13 1 0 0.977111 -0.421576 -3.570794 14 1 0 4.747457 -0.220462 -2.856683 15 1 0 5.104917 0.304646 -2.466748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416444 0.000000 3 C 2.434905 1.410452 0.000000 4 C 2.823516 2.455994 1.410665 0.000000 5 C 2.431330 2.825345 2.435997 1.416277 0.000000 6 N 1.330961 2.312232 2.652649 2.311234 1.331315 7 H 3.419713 2.162813 1.086324 2.162780 3.420336 8 H 1.085776 2.223133 3.451287 3.905970 3.375671 9 H 2.156694 1.085157 2.194106 3.452125 3.909968 10 H 3.908224 3.451567 2.193410 1.085207 2.156657 11 H 3.375975 3.908592 3.453842 2.225204 1.086677 12 H 3.348643 4.684503 5.191610 4.643753 3.292770 13 H 3.495102 4.836080 5.346961 4.792168 3.435774 14 H 5.462159 6.185630 5.745276 4.439829 3.387851 15 H 5.613769 6.225005 5.672111 4.327421 3.419903 6 7 8 9 10 6 N 0.000000 7 H 3.738972 0.000000 8 H 2.102538 4.363852 0.000000 9 H 3.297460 2.529235 2.555459 0.000000 10 H 3.296895 2.527673 4.989586 4.372005 0.000000 11 H 2.103009 4.366044 4.201939 4.992072 2.558248 12 H 2.552749 6.275646 3.290039 5.494470 5.433633 13 H 2.707528 6.430994 3.412167 5.639682 5.573814 14 H 4.131200 6.602566 6.087732 7.261735 4.440864 15 H 4.298152 6.468381 6.309178 7.305268 4.210533 11 12 13 14 15 11 H 0.000000 12 H 3.189355 0.000000 13 H 3.305777 0.748654 0.000000 14 H 2.308498 3.812157 3.842644 0.000000 15 H 2.354838 4.200177 4.334178 0.745362 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9306987 3.4908148 2.0523521 Leave Link 202 at Thu Jun 5 22:42:18 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9644781849 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:42:20 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5963. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:42:22 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:42:23 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.310719526018 Leave Link 401 at Thu Jun 5 22:42:25 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264264712998 DIIS: error= 3.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264264712998 IErMin= 1 ErrMin= 3.88D-04 ErrMax= 3.88D-04 EMaxC= 1.00D-01 BMatC= 2.58D-05 BMatP= 2.58D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.29D-05 MaxDP=7.08D-04 OVMax= 9.10D-04 Cycle 2 Pass 0 IDiag 1: E= -250.264277463660 Delta-E= -0.000012750663 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264277463660 IErMin= 2 ErrMin= 3.18D-05 ErrMax= 3.18D-05 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 2.58D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.655D-01 0.107D+01 Coeff: -0.655D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.12D-05 MaxDP=1.47D-04 DE=-1.28D-05 OVMax= 3.23D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264277503724 Delta-E= -0.000000040064 Rises=F Damp=F DIIS: error= 4.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264277503724 IErMin= 2 ErrMin= 3.18D-05 ErrMax= 4.01D-05 EMaxC= 1.00D-01 BMatC= 3.90D-07 BMatP= 2.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-01 0.668D+00 0.379D+00 Coeff: -0.472D-01 0.668D+00 0.379D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=9.32D-05 DE=-4.01D-08 OVMax= 1.87D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -250.264284832053 Delta-E= -0.000007328329 Rises=F Damp=F DIIS: error= 2.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264284832053 IErMin= 1 ErrMin= 2.14D-05 ErrMax= 2.14D-05 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=9.32D-05 DE=-7.33D-06 OVMax= 1.52D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264284879869 Delta-E= -0.000000047815 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264284879869 IErMin= 2 ErrMin= 1.50D-05 ErrMax= 1.50D-05 EMaxC= 1.00D-01 BMatC= 3.97D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.308D+00 0.692D+00 Coeff: 0.308D+00 0.692D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.16D-06 MaxDP=5.00D-05 DE=-4.78D-08 OVMax= 1.07D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264284878129 Delta-E= 0.000000001740 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264284879869 IErMin= 2 ErrMin= 1.50D-05 ErrMax= 1.78D-05 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 3.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-01 0.533D+00 0.502D+00 Coeff: -0.351D-01 0.533D+00 0.502D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.71D-06 MaxDP=2.72D-05 DE= 1.74D-09 OVMax= 6.11D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264284892763 Delta-E= -0.000000014635 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264284892763 IErMin= 4 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 3.14D-10 BMatP= 3.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-01 0.200D+00 0.204D+00 0.616D+00 Coeff: -0.204D-01 0.200D+00 0.204D+00 0.616D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.53D-07 MaxDP=4.29D-06 DE=-1.46D-08 OVMax= 1.60D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264284892911 Delta-E= -0.000000000148 Rises=F Damp=F DIIS: error= 7.75D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264284892911 IErMin= 5 ErrMin= 7.75D-07 ErrMax= 7.75D-07 EMaxC= 1.00D-01 BMatC= 8.45D-11 BMatP= 3.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.615D-02 0.425D-01 0.495D-01 0.335D+00 0.579D+00 Coeff: -0.615D-02 0.425D-01 0.495D-01 0.335D+00 0.579D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.59D-07 MaxDP=3.31D-06 DE=-1.48D-10 OVMax= 1.20D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264284892969 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 5.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264284892969 IErMin= 6 ErrMin= 5.24D-07 ErrMax= 5.24D-07 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 8.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.351D-02-0.534D-01-0.491D-01-0.194D-01 0.401D+00 0.717D+00 Coeff: 0.351D-02-0.534D-01-0.491D-01-0.194D-01 0.401D+00 0.717D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=3.76D-06 DE=-5.78D-11 OVMax= 1.33D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264284893000 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264284893000 IErMin= 7 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 2.13D-12 BMatP= 2.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.205D-02-0.196D-01-0.200D-01-0.781D-01-0.386D-01 0.153D+00 Coeff-Com: 0.100D+01 Coeff: 0.205D-02-0.196D-01-0.200D-01-0.781D-01-0.386D-01 0.153D+00 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.42D-08 MaxDP=2.43D-06 DE=-3.15D-11 OVMax= 8.56D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264284893009 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 9.06D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264284893009 IErMin= 8 ErrMin= 9.06D-08 ErrMax= 9.06D-08 EMaxC= 1.00D-01 BMatC= 5.56D-13 BMatP= 2.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.460D-03-0.213D-02-0.306D-02-0.319D-01-0.680D-01-0.239D-01 Coeff-Com: 0.417D+00 0.712D+00 Coeff: 0.460D-03-0.213D-02-0.306D-02-0.319D-01-0.680D-01-0.239D-01 Coeff: 0.417D+00 0.712D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.89D-08 MaxDP=7.26D-07 DE=-9.09D-12 OVMax= 2.57D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264284893011 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.77D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264284893011 IErMin= 9 ErrMin= 3.77D-08 ErrMax= 3.77D-08 EMaxC= 1.00D-01 BMatC= 1.83D-13 BMatP= 5.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-03 0.634D-02 0.580D-02 0.107D-01-0.240D-01-0.683D-01 Coeff-Com: -0.118D+00 0.393D+00 0.795D+00 Coeff: -0.503D-03 0.634D-02 0.580D-02 0.107D-01-0.240D-01-0.683D-01 Coeff: -0.118D+00 0.393D+00 0.795D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.62D-08 MaxDP=4.07D-07 DE=-2.22D-12 OVMax= 1.42D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264284893011 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 7.32D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.264284893011 IErMin=10 ErrMin= 7.32D-09 ErrMax= 7.32D-09 EMaxC= 1.00D-01 BMatC= 5.82D-15 BMatP= 1.83D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-03 0.945D-03 0.927D-03 0.441D-02 0.341D-02-0.579D-02 Coeff-Com: -0.527D-01-0.272D-01 0.100D+00 0.976D+00 Coeff: -0.103D-03 0.945D-03 0.927D-03 0.441D-02 0.341D-02-0.579D-02 Coeff: -0.527D-01-0.272D-01 0.100D+00 0.976D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.35D-09 MaxDP=7.92D-08 DE= 7.96D-13 OVMax= 2.66D-07 SCF Done: E(UB+HF-LYP) = -250.264284893 A.U. after 13 cycles Convg = 0.3352D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487080933479D+02 PE=-1.025529684603D+03 EE= 2.985928281769D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:42:47 2008, MaxMem= 62914560 cpu: 42.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5963. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:42:49 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:42:51 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:42:57 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.35426288D+00-6.78654263D-03 3.93512789D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005297 -0.000098883 0.000434163 2 6 -0.000263114 -0.000019102 -0.000164734 3 6 0.000166081 -0.000007242 -0.000096276 4 6 0.000201749 0.000002681 0.000265932 5 6 -0.000809416 0.000017467 -0.000075250 6 7 0.000549885 0.000004427 -0.000146707 7 1 -0.000012497 -0.000001360 0.000008243 8 1 0.000097344 0.000041156 -0.000202325 9 1 0.000040672 -0.000000800 0.000050212 10 1 -0.000020857 -0.000001422 0.000006930 11 1 0.000020704 0.000089427 -0.000046356 12 1 -0.000040115 0.000010732 -0.000171659 13 1 -0.000035580 0.000035368 0.000219243 14 1 0.000190117 -0.000026560 -0.000078060 15 1 -0.000090270 -0.000045889 -0.000003356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809416 RMS 0.000190377 Leave Link 716 at Thu Jun 5 22:43:00 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000473568 RMS 0.000086496 Search for a local minimum. Step number 31 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 30 31 Trust test= 2.41D-05 RLast= 5.38D+00 DXMaxT set to 5.00D-01 Maximum step size ( 0.500) exceeded in linear search. -- Step size scaled by 0.132 Quartic linear search produced a step of 0.09296. Iteration 1 RMS(Cart)= 0.00064820 RMS(Int)= 0.02358906 Iteration 2 RMS(Cart)= 0.00012969 RMS(Int)= 0.00022023 Iteration 3 RMS(Cart)= 0.00005174 RMS(Int)= 0.00017495 Iteration 4 RMS(Cart)= 0.00000332 RMS(Int)= 0.00017494 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67669 -0.00011 -0.00003 0.00000 -0.00002 2.67667 R2 2.51515 0.00009 0.00005 0.00000 0.00014 2.51529 R3 2.05182 0.00002 0.00000 0.00000 0.00000 2.05182 R4 6.32802 -0.00004 0.00110 0.00000 0.00079 6.32881 R5 2.66537 0.00014 0.00002 0.00000 0.00016 2.66553 R6 2.05065 -0.00001 0.00000 0.00000 0.00000 2.05065 R7 2.66577 -0.00006 0.00000 0.00000 0.00013 2.66590 R8 2.05285 0.00001 0.00000 0.00000 0.00000 2.05285 R9 2.67638 0.00019 0.00001 0.00000 0.00000 2.67637 R10 2.05074 -0.00002 0.00000 0.00000 0.00000 2.05074 R11 2.51582 -0.00047 -0.00003 0.00000 -0.00007 2.51575 R12 2.05352 0.00004 0.00000 0.00000 0.00000 2.05352 R13 6.40211 0.00016 -0.00140 0.00000 -0.00103 6.40108 R14 4.82400 -0.00001 0.00088 0.00000 0.00117 4.82516 R15 7.80684 -0.00003 0.00019 0.00000 -0.00015 7.80669 R16 1.41475 -0.00007 0.00003 0.00000 0.00003 1.41478 R17 1.40853 -0.00008 0.00002 0.00000 0.00002 1.40855 A1 1.99988 0.00008 0.00000 0.00000 -0.00030 1.99958 A2 2.17882 0.00009 0.00004 0.00000 0.00016 2.17899 A3 2.10448 -0.00017 -0.00005 0.00000 0.00014 2.10462 A4 1.35347 -0.00020 0.00003 0.00000 -0.00003 1.35343 A5 2.07578 -0.00009 0.00001 0.00000 0.00000 2.07578 A6 2.06844 0.00011 0.00001 0.00000 0.00000 2.06844 A7 2.13897 -0.00002 -0.00001 0.00000 0.00000 2.13896 A8 2.11274 0.00003 0.00000 0.00000 0.00011 2.11285 A9 2.08540 -0.00003 0.00000 0.00000 -0.00006 2.08535 A10 2.08504 0.00000 0.00000 0.00000 -0.00005 2.08499 A11 2.07725 -0.00013 -0.00001 0.00000 -0.00005 2.07719 A12 2.13738 0.00005 0.00000 0.00000 0.00003 2.13741 A13 2.06855 0.00008 0.00000 0.00000 0.00003 2.06858 A14 1.99833 0.00014 0.00001 0.00000 -0.00021 1.99812 A15 2.18139 -0.00010 0.00000 0.00000 0.00028 2.18167 A16 2.10346 -0.00004 -0.00001 0.00000 -0.00007 2.10340 A17 0.09580 -0.00011 -0.00084 0.00000 -0.00054 0.09526 A18 2.30239 -0.00003 -0.00001 0.00000 0.00046 2.30285 A19 3.13997 -0.00003 0.00042 0.00000 -0.00008 3.13989 A20 1.95591 0.00008 -0.00014 0.00000 -0.00029 1.95562 A21 1.12728 0.00008 0.00054 0.00000 0.00010 1.12738 A22 1.65903 -0.00014 -0.00117 0.00000 -0.00111 1.65792 A23 1.63722 -0.00015 -0.00057 0.00000 -0.00060 1.63662 A24 1.50395 -0.00002 -0.00074 0.00000 -0.00073 1.50322 A25 1.70954 -0.00007 -0.00057 0.00000 -0.00053 1.70901 A26 3.03078 0.00001 0.00000 0.00000 -0.00001 3.03077 A27 3.12038 -0.00001 0.00031 0.00000 0.00051 3.12089 D1 -0.00117 0.00002 0.00005 0.00000 0.00017 -0.00100 D2 3.14156 0.00001 0.00008 0.00000 0.00022 -3.14140 D3 3.13855 0.00002 -0.00008 0.00000 -0.00012 3.13843 D4 -0.00191 0.00001 -0.00005 0.00000 -0.00008 -0.00198 D5 1.63623 -0.00001 0.00166 0.00000 0.00160 1.63783 D6 -1.59806 -0.00001 0.00166 0.00000 0.00160 -1.59647 D7 0.00081 -0.00002 -0.00006 0.00000 -0.00038 0.00043 D8 -0.13793 0.00000 -0.28827 0.00000 -0.28832 -0.42624 D9 -3.13899 -0.00002 0.00007 0.00000 -0.00010 -3.13910 D10 3.00545 0.00000 -0.28814 0.00000 -0.28804 2.71742 D11 -1.47395 -0.00003 0.00160 0.00000 0.00161 -1.47235 D12 0.00052 -0.00001 -0.00001 0.00000 0.00008 0.00060 D13 -3.14080 -0.00001 -0.00003 0.00000 -0.00005 -3.14085 D14 3.14093 0.00000 -0.00005 0.00000 0.00003 3.14096 D15 -0.00040 0.00000 -0.00006 0.00000 -0.00010 -0.00050 D16 0.00062 -0.00001 -0.00003 0.00000 -0.00018 0.00044 D17 3.14101 0.00000 -0.00004 0.00000 -0.00019 3.14082 D18 -3.14124 -0.00001 -0.00001 0.00000 -0.00005 -3.14129 D19 -0.00086 0.00000 -0.00002 0.00000 -0.00005 -0.00091 D20 -0.00101 0.00001 0.00003 0.00000 0.00003 -0.00098 D21 3.13791 0.00001 -0.00008 0.00000 -0.00033 3.13759 D22 -3.14144 0.00000 0.00004 0.00000 0.00003 -3.14141 D23 -0.00252 0.00001 -0.00007 0.00000 -0.00032 -0.00284 D24 2.30847 0.00000 0.00080 0.00000 0.00057 2.30904 D25 -0.83094 -0.00002 0.00097 0.00000 0.00104 -0.82990 D26 0.00030 0.00001 0.00002 0.00000 0.00028 0.00058 D27 2.98821 0.00000 -0.00010 0.00000 -0.00023 2.98799 D28 -3.13875 0.00000 0.00012 0.00000 0.00062 -3.13814 D29 -0.15084 -0.00001 0.00001 0.00000 0.00011 -0.15073 D30 -0.78089 0.00001 0.00092 0.00000 0.00098 -0.77992 D31 1.62416 0.00003 0.00185 0.00000 0.00191 1.62608 D32 1.49815 0.00003 0.00201 0.00000 0.00208 1.50023 D33 -0.67257 -0.00001 0.28957 0.00000 0.28961 -0.38295 D34 2.17269 0.00002 0.00133 0.00000 0.00138 2.17406 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.002952 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-9.171795D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:43:01 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052902 0.052588 -0.264743 2 6 0 0.042636 0.072024 1.148329 3 6 0 1.318838 0.019466 1.746800 4 6 0 2.488640 -0.050767 0.961436 5 6 0 2.368687 -0.067686 -0.449650 6 7 0 1.116151 -0.014518 -0.897568 7 1 0 1.402430 0.033153 2.829816 8 1 0 -0.982852 0.085953 -0.824196 9 1 0 -0.872690 0.125830 1.728716 10 1 0 3.481507 -0.091436 1.397595 11 1 0 3.201937 -0.116349 -1.145490 12 1 0 1.016121 0.312162 -3.427974 13 1 0 0.975739 -0.421647 -3.570808 14 1 0 4.747701 -0.219948 -2.856088 15 1 0 5.105011 0.304557 -2.465186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416431 0.000000 3 C 2.434969 1.410539 0.000000 4 C 2.823762 2.456204 1.410732 0.000000 5 C 2.431615 2.825521 2.436015 1.416276 0.000000 6 N 1.331036 2.312059 2.652342 2.311046 1.331280 7 H 3.419746 2.162857 1.086324 2.162808 3.420339 8 H 1.085775 2.223213 3.451408 3.906204 3.375901 9 H 2.156686 1.085158 2.194182 3.452310 3.910147 10 H 3.908473 3.451765 2.193486 1.085207 2.156674 11 H 3.376127 3.908743 3.453961 2.225361 1.086677 12 H 3.349062 4.684857 5.191877 4.644023 3.293043 13 H 3.494720 4.835767 5.346892 4.792458 3.436164 14 H 5.462155 6.185324 5.744649 4.439084 3.387305 15 H 5.613333 6.224082 5.670733 4.325898 3.418833 6 7 8 9 10 6 N 0.000000 7 H 3.738666 0.000000 8 H 2.102687 4.363962 0.000000 9 H 3.297356 2.529265 2.555599 0.000000 10 H 3.296756 2.527715 4.989822 4.372171 0.000000 11 H 2.102936 4.366192 4.201977 4.992224 2.558527 12 H 2.553366 6.275908 3.290398 5.494886 5.433887 13 H 2.707707 6.430933 3.411395 5.639271 5.574310 14 H 4.131120 6.601848 6.087807 7.261458 4.439997 15 H 4.297701 6.466824 6.308939 7.304359 4.208759 11 12 13 14 15 11 H 0.000000 12 H 3.189224 0.000000 13 H 3.306256 0.748671 0.000000 14 H 2.307870 3.812465 3.844373 0.000000 15 H 2.353816 4.200719 4.335972 0.745372 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9299650 3.4912814 2.0523914 Leave Link 202 at Thu Jun 5 22:43:04 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9621370774 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:43:05 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5963. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:43:07 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:43:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 22:43:10 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264284739576 DIIS: error= 1.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264284739576 IErMin= 1 ErrMin= 1.73D-05 ErrMax= 1.73D-05 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.90D-06 MaxDP=7.55D-05 OVMax= 1.16D-04 Cycle 2 Pass 1 IDiag 1: E= -250.264284856202 Delta-E= -0.000000116626 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264284856202 IErMin= 2 ErrMin= 3.63D-06 ErrMax= 3.63D-06 EMaxC= 1.00D-01 BMatC= 5.80D-09 BMatP= 1.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.371D-01 0.104D+01 Coeff: -0.371D-01 0.104D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.52D-06 MaxDP=2.66D-05 DE=-1.17D-07 OVMax= 5.91D-05 Cycle 3 Pass 1 IDiag 1: E= -250.264284856266 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 6.55D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264284856266 IErMin= 2 ErrMin= 3.63D-06 ErrMax= 6.55D-06 EMaxC= 1.00D-01 BMatC= 9.79D-09 BMatP= 5.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.489D-01 0.615D+00 0.434D+00 Coeff: -0.489D-01 0.615D+00 0.434D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.54D-07 MaxDP=2.19D-05 DE=-6.38D-11 OVMax= 3.02D-05 Cycle 4 Pass 1 IDiag 1: E= -250.264284859084 Delta-E= -0.000000002818 Rises=F Damp=F DIIS: error= 1.59D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264284859084 IErMin= 4 ErrMin= 1.59D-06 ErrMax= 1.59D-06 EMaxC= 1.00D-01 BMatC= 4.21D-10 BMatP= 5.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.180D+00 0.210D+00 0.627D+00 Coeff: -0.170D-01 0.180D+00 0.210D+00 0.627D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.64D-07 MaxDP=4.32D-06 DE=-2.82D-09 OVMax= 1.44D-05 Cycle 5 Pass 1 IDiag 1: E= -250.264284859248 Delta-E= -0.000000000164 Rises=F Damp=F DIIS: error= 6.09D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264284859248 IErMin= 5 ErrMin= 6.09D-07 ErrMax= 6.09D-07 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 4.21D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02-0.763D-02 0.466D-01 0.368D+00 0.595D+00 Coeff: -0.121D-02-0.763D-02 0.466D-01 0.368D+00 0.595D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=2.74D-06 DE=-1.64D-10 OVMax= 9.87D-06 Cycle 6 Pass 1 IDiag 1: E= -250.264284859298 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264284859298 IErMin= 6 ErrMin= 3.11D-07 ErrMax= 3.11D-07 EMaxC= 1.00D-01 BMatC= 1.38D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-02-0.401D-01-0.206D-01 0.586D-01 0.290D+00 0.709D+00 Coeff: 0.298D-02-0.401D-01-0.206D-01 0.586D-01 0.290D+00 0.709D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.11D-08 MaxDP=2.17D-06 DE=-5.03D-11 OVMax= 7.68D-06 Cycle 7 Pass 1 IDiag 1: E= -250.264284859313 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264284859313 IErMin= 7 ErrMin= 1.77D-07 ErrMax= 1.77D-07 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 1.38D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-02-0.124D-01-0.190D-01-0.661D-01-0.449D-01 0.223D+00 Coeff-Com: 0.918D+00 Coeff: 0.130D-02-0.124D-01-0.190D-01-0.661D-01-0.449D-01 0.223D+00 Coeff: 0.918D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.96D-08 MaxDP=1.75D-06 DE=-1.56D-11 OVMax= 6.10D-06 Cycle 8 Pass 1 IDiag 1: E= -250.264284859319 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.01D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264284859319 IErMin= 8 ErrMin= 8.01D-08 ErrMax= 8.01D-08 EMaxC= 1.00D-01 BMatC= 6.94D-13 BMatP= 2.12D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.706D-04 0.177D-02-0.428D-02-0.373D-01-0.624D-01-0.166D-01 Coeff-Com: 0.427D+00 0.692D+00 Coeff: 0.706D-04 0.177D-02-0.428D-02-0.373D-01-0.624D-01-0.166D-01 Coeff: 0.427D+00 0.692D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.57D-08 MaxDP=6.22D-07 DE=-5.91D-12 OVMax= 2.13D-06 Cycle 9 Pass 1 IDiag 1: E= -250.264284859322 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.38D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264284859322 IErMin= 9 ErrMin= 6.38D-08 ErrMax= 6.38D-08 EMaxC= 1.00D-01 BMatC= 3.78D-13 BMatP= 6.94D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-03 0.588D-02 0.417D-02-0.365D-02-0.303D-01-0.107D+00 Coeff-Com: -0.691D-01 0.521D+00 0.680D+00 Coeff: -0.444D-03 0.588D-02 0.417D-02-0.365D-02-0.303D-01-0.107D+00 Coeff: -0.691D-01 0.521D+00 0.680D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.01D-08 MaxDP=5.03D-07 DE=-2.22D-12 OVMax= 1.71D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264284859320 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.18D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.264284859322 IErMin=10 ErrMin= 2.18D-08 ErrMax= 2.18D-08 EMaxC= 1.00D-01 BMatC= 3.96D-14 BMatP= 3.78D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-03 0.247D-02 0.254D-02 0.367D-02-0.498D-02-0.491D-01 Coeff-Com: -0.914D-01 0.155D+00 0.327D+00 0.655D+00 Coeff: -0.216D-03 0.247D-02 0.254D-02 0.367D-02-0.498D-02-0.491D-01 Coeff: -0.914D-01 0.155D+00 0.327D+00 0.655D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.61D-09 MaxDP=1.02D-07 DE= 1.36D-12 OVMax= 3.27D-07 SCF Done: E(UB+HF-LYP) = -250.264284859 A.U. after 10 cycles Convg = 0.4608D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487076984357D+02 PE=-1.025524765914D+03 EE= 2.985906455412D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:43:31 2008, MaxMem= 62914560 cpu: 38.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5963. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:43:32 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:43:33 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:43:40 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.35446813D+00-6.76324526D-03 3.93223381D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130254 -0.000131299 0.000449700 2 6 -0.000218178 -0.000019307 -0.000137287 3 6 0.000162393 0.000001494 -0.000127535 4 6 0.000164509 -0.000008313 0.000302266 5 6 -0.000862883 0.000038124 -0.000045574 6 7 0.000451941 0.000028017 -0.000242654 7 1 -0.000012773 -0.000001939 0.000007580 8 1 0.000106328 0.000042969 -0.000206877 9 1 0.000044345 0.000001325 0.000057006 10 1 -0.000024011 -0.000001210 0.000013689 11 1 0.000031126 0.000076230 -0.000033824 12 1 -0.000042239 -0.000005634 -0.000174825 13 1 -0.000033087 0.000051701 0.000222003 14 1 0.000194137 -0.000021570 -0.000074798 15 1 -0.000091860 -0.000050590 -0.000008872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862883 RMS 0.000193606 Leave Link 716 at Thu Jun 5 22:43:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000468285 RMS 0.000088552 Search for a local minimum. Step number 32 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 31 Eigenvalues --- 0.00000 0.00027 0.00152 0.00195 0.00376 Eigenvalues --- 0.01048 0.01493 0.01586 0.01679 0.01857 Eigenvalues --- 0.01990 0.02117 0.03342 0.03781 0.05830 Eigenvalues --- 0.06496 0.08343 0.14335 0.14945 0.15889 Eigenvalues --- 0.15966 0.16016 0.16335 0.17301 0.21853 Eigenvalues --- 0.25278 0.35251 0.35349 0.35358 0.35396 Eigenvalues --- 0.35542 0.38515 0.38934 0.39811 0.42634 Eigenvalues --- 0.44826 0.45737 0.59642 0.730631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.14497158D-06. Quartic linear search produced a step of -0.67427. Iteration 1 RMS(Cart)= 0.00157251 RMS(Int)= 0.00127153 Iteration 2 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000802 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67667 -0.00008 0.00002 -0.00019 -0.00018 2.67649 R2 2.51529 0.00000 -0.00010 0.00010 0.00000 2.51530 R3 2.05182 0.00002 0.00000 0.00001 0.00001 2.05182 R4 6.32881 -0.00005 -0.00053 0.00034 -0.00018 6.32863 R5 2.66553 0.00008 -0.00011 0.00006 -0.00005 2.66548 R6 2.05065 -0.00001 0.00000 -0.00001 -0.00001 2.05064 R7 2.66590 -0.00012 -0.00009 -0.00016 -0.00025 2.66565 R8 2.05285 0.00001 0.00000 0.00000 0.00000 2.05285 R9 2.67637 0.00021 0.00000 0.00017 0.00017 2.67655 R10 2.05074 -0.00002 0.00000 -0.00002 -0.00002 2.05072 R11 2.51575 -0.00047 0.00005 -0.00030 -0.00025 2.51550 R12 2.05352 0.00004 0.00000 0.00004 0.00004 2.05356 R13 6.40108 0.00021 0.00070 0.00508 0.00577 6.40685 R14 4.82516 -0.00001 -0.00079 0.00229 0.00150 4.82666 R15 7.80669 -0.00007 0.00010 0.00472 0.00483 7.81151 R16 1.41478 -0.00009 -0.00002 -0.00030 -0.00032 1.41447 R17 1.40855 -0.00008 -0.00001 -0.00022 -0.00023 1.40832 A1 1.99958 0.00010 0.00020 0.00020 0.00041 1.99999 A2 2.17899 0.00009 -0.00011 0.00033 0.00021 2.17920 A3 2.10462 -0.00019 -0.00009 -0.00053 -0.00063 2.10399 A4 1.35343 -0.00020 0.00002 -0.00147 -0.00144 1.35199 A5 2.07578 -0.00008 0.00000 -0.00004 -0.00004 2.07574 A6 2.06844 0.00011 0.00000 0.00017 0.00017 2.06861 A7 2.13896 -0.00003 0.00000 -0.00013 -0.00013 2.13883 A8 2.11285 0.00002 -0.00007 0.00002 -0.00006 2.11279 A9 2.08535 -0.00003 0.00004 -0.00006 -0.00002 2.08533 A10 2.08499 0.00000 0.00004 0.00004 0.00008 2.08506 A11 2.07719 -0.00013 0.00004 -0.00014 -0.00010 2.07709 A12 2.13741 0.00004 -0.00002 0.00009 0.00007 2.13748 A13 2.06858 0.00009 -0.00002 0.00005 0.00003 2.06861 A14 1.99812 0.00015 0.00014 0.00026 0.00041 1.99853 A15 2.18167 -0.00011 -0.00019 -0.00026 -0.00046 2.18121 A16 2.10340 -0.00005 0.00005 0.00000 0.00005 2.10345 A17 0.09526 -0.00007 0.00036 -0.00003 0.00033 0.09558 A18 2.30285 -0.00007 -0.00031 -0.00030 -0.00062 2.30223 A19 3.13989 -0.00004 0.00005 -0.00014 -0.00008 3.13981 A20 1.95562 0.00009 0.00019 0.00143 0.00163 1.95726 A21 1.12738 0.00006 -0.00007 0.00117 0.00112 1.12850 A22 1.65792 -0.00014 0.00075 -0.00207 -0.00132 1.65660 A23 1.63662 -0.00015 0.00040 -0.00032 0.00009 1.63671 A24 1.50322 -0.00002 0.00049 -0.00041 0.00008 1.50330 A25 1.70901 -0.00006 0.00036 -0.00033 0.00002 1.70904 A26 3.03077 0.00000 0.00001 0.00025 0.00026 3.03102 A27 3.12089 -0.00001 -0.00034 0.00080 0.00044 3.12133 D1 -0.00100 0.00002 -0.00011 0.00005 -0.00007 -0.00107 D2 -3.14140 0.00001 -0.00015 0.00004 -0.00012 -3.14152 D3 3.13843 0.00001 0.00008 0.00012 0.00021 3.13863 D4 -0.00198 0.00001 0.00005 0.00011 0.00016 -0.00182 D5 1.63783 -0.00001 -0.00108 0.00440 0.00332 1.64115 D6 -1.59647 -0.00002 -0.00108 0.00469 0.00362 -1.59285 D7 0.00043 -0.00003 0.00026 -0.00003 0.00025 0.00068 D8 -0.42624 0.00000 0.19441 -0.03836 0.15605 -0.27020 D9 -3.13910 -0.00003 0.00007 -0.00009 -0.00001 -3.13911 D10 2.71742 0.00000 0.19422 -0.03843 0.15578 2.87320 D11 -1.47235 -0.00003 -0.00108 0.00405 0.00297 -1.46937 D12 0.00060 0.00000 -0.00005 -0.00008 -0.00014 0.00046 D13 -3.14085 -0.00001 0.00004 0.00002 0.00006 -3.14080 D14 3.14096 0.00001 -0.00002 -0.00006 -0.00009 3.14087 D15 -0.00050 0.00000 0.00007 0.00004 0.00011 -0.00039 D16 0.00044 -0.00001 0.00012 0.00008 0.00021 0.00065 D17 3.14082 -0.00001 0.00013 0.00003 0.00016 3.14098 D18 -3.14129 -0.00001 0.00003 -0.00002 0.00001 -3.14128 D19 -0.00091 0.00000 0.00004 -0.00008 -0.00004 -0.00095 D20 -0.00098 0.00000 -0.00002 -0.00004 -0.00006 -0.00105 D21 3.13759 0.00000 0.00022 -0.00011 0.00013 3.13772 D22 -3.14141 0.00000 -0.00002 0.00000 -0.00002 -3.14143 D23 -0.00284 0.00000 0.00022 -0.00006 0.00018 -0.00267 D24 2.30904 -0.00001 -0.00039 0.00076 0.00038 2.30942 D25 -0.82990 -0.00001 -0.00070 0.00104 0.00033 -0.82957 D26 0.00058 0.00002 -0.00019 0.00002 -0.00018 0.00040 D27 2.98799 -0.00001 0.00015 0.00041 0.00057 2.98856 D28 -3.13814 0.00002 -0.00042 0.00008 -0.00037 -3.13850 D29 -0.15073 0.00000 -0.00007 0.00047 0.00039 -0.15034 D30 -0.77992 0.00001 -0.00066 0.00037 -0.00029 -0.78021 D31 1.62608 0.00004 -0.00129 0.00462 0.00333 1.62940 D32 1.50023 0.00003 -0.00140 0.00511 0.00371 1.50393 D33 -0.38295 0.00000 -0.19528 0.03960 -0.15568 -0.53863 D34 2.17406 0.00002 -0.00093 0.00190 0.00097 2.17503 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.009012 0.001800 NO RMS Displacement 0.001579 0.001200 NO Predicted change in Energy=-1.122647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:43:46 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052398 0.052649 -0.264798 2 6 0 0.042587 0.071909 1.148220 3 6 0 1.318562 0.019421 1.747113 4 6 0 2.488479 -0.050736 0.962154 5 6 0 2.368791 -0.067384 -0.449048 6 7 0 1.116651 -0.014152 -0.897666 7 1 0 1.401754 0.032920 2.830163 8 1 0 -0.982010 0.086155 -0.824811 9 1 0 -0.872864 0.125579 1.728412 10 1 0 3.481238 -0.091502 1.398522 11 1 0 3.202503 -0.116094 -1.144364 12 1 0 1.013954 0.311695 -3.428872 13 1 0 0.970970 -0.421872 -3.571310 14 1 0 4.750715 -0.219705 -2.856901 15 1 0 5.108021 0.304500 -2.465826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416338 0.000000 3 C 2.434836 1.410511 0.000000 4 C 2.823501 2.456023 1.410599 0.000000 5 C 2.431155 2.825225 2.435907 1.416367 0.000000 6 N 1.331038 2.312287 2.652688 2.311316 1.331145 7 H 3.419610 2.162819 1.086324 2.162736 3.420299 8 H 1.085778 2.223253 3.451359 3.905929 3.375299 9 H 2.156704 1.085152 2.194075 3.452081 3.909846 10 H 3.908197 3.451619 2.193396 1.085195 2.156765 11 H 3.375869 3.908498 3.453729 2.225202 1.086698 12 H 3.348966 4.685170 5.193171 4.646148 3.295244 13 H 3.493633 4.835254 5.348007 4.795088 3.439198 14 H 5.464712 6.188094 5.747504 4.442009 3.390357 15 H 5.615860 6.226882 5.673635 4.328885 3.421853 6 7 8 9 10 6 N 0.000000 7 H 3.739012 0.000000 8 H 2.102320 4.363943 0.000000 9 H 3.297573 2.529096 2.555859 0.000000 10 H 3.296928 2.527712 4.989525 4.371974 0.000000 11 H 2.102862 4.365978 4.201568 4.991980 2.558236 12 H 2.554158 6.277230 3.288750 5.494752 5.436340 13 H 2.708473 6.432050 3.408150 5.637950 5.577618 14 H 4.133675 6.604699 6.089916 7.264225 4.442593 15 H 4.300198 6.469751 6.311030 7.307164 4.211465 11 12 13 14 15 11 H 0.000000 12 H 3.192448 0.000000 13 H 3.311088 0.748503 0.000000 14 H 2.310947 3.817449 3.851976 0.000000 15 H 2.356727 4.205817 4.343374 0.745250 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9281350 3.4907104 2.0518685 Leave Link 202 at Thu Jun 5 22:43:48 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9575515910 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:43:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5963. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:43:52 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:43:57 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 22:43:59 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264286500751 DIIS: error= 5.14D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264286500751 IErMin= 1 ErrMin= 5.14D-05 ErrMax= 5.14D-05 EMaxC= 1.00D-01 BMatC= 6.64D-07 BMatP= 6.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=1.18D-04 OVMax= 1.86D-04 Cycle 2 Pass 1 IDiag 1: E= -250.264286861904 Delta-E= -0.000000361153 Rises=F Damp=F DIIS: error= 7.94D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264286861904 IErMin= 2 ErrMin= 7.94D-06 ErrMax= 7.94D-06 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 6.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-01 0.103D+01 Coeff: -0.325D-01 0.103D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=4.73D-05 DE=-3.61D-07 OVMax= 6.59D-05 Cycle 3 Pass 1 IDiag 1: E= -250.264286855927 Delta-E= 0.000000005977 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264286861904 IErMin= 2 ErrMin= 7.94D-06 ErrMax= 1.83D-05 EMaxC= 1.00D-01 BMatC= 4.84D-08 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.442D-01 0.665D+00 0.379D+00 Coeff: -0.442D-01 0.665D+00 0.379D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=3.30D-05 DE= 5.98D-09 OVMax= 5.27D-05 Cycle 4 Pass 1 IDiag 1: E= -250.264286869625 Delta-E= -0.000000013698 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264286869625 IErMin= 4 ErrMin= 2.68D-06 ErrMax= 2.68D-06 EMaxC= 1.00D-01 BMatC= 9.96D-10 BMatP= 1.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-01 0.137D+00 0.155D+00 0.721D+00 Coeff: -0.121D-01 0.137D+00 0.155D+00 0.721D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.46D-07 MaxDP=5.63D-06 DE=-1.37D-08 OVMax= 1.28D-05 Cycle 5 Pass 1 IDiag 1: E= -250.264286869915 Delta-E= -0.000000000290 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264286869915 IErMin= 5 ErrMin= 1.06D-06 ErrMax= 1.06D-06 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 9.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.678D-03-0.152D-01 0.396D-01 0.403D+00 0.573D+00 Coeff: -0.678D-03-0.152D-01 0.396D-01 0.403D+00 0.573D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.72D-07 MaxDP=3.43D-06 DE=-2.90D-10 OVMax= 6.99D-06 Cycle 6 Pass 1 IDiag 1: E= -250.264286869999 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 4.75D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264286869999 IErMin= 6 ErrMin= 4.75D-07 ErrMax= 4.75D-07 EMaxC= 1.00D-01 BMatC= 3.45D-11 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.319D-01-0.464D-02 0.782D-01 0.302D+00 0.655D+00 Coeff: 0.181D-02-0.319D-01-0.464D-02 0.782D-01 0.302D+00 0.655D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.69D-08 MaxDP=1.56D-06 DE=-8.38D-11 OVMax= 5.01D-06 Cycle 7 Pass 1 IDiag 1: E= -250.264286870018 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264286870018 IErMin= 7 ErrMin= 2.27D-07 ErrMax= 2.27D-07 EMaxC= 1.00D-01 BMatC= 7.96D-12 BMatP= 3.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-02-0.139D-01-0.105D-01-0.406D-01 0.533D-01 0.369D+00 Coeff-Com: 0.642D+00 Coeff: 0.107D-02-0.139D-01-0.105D-01-0.406D-01 0.533D-01 0.369D+00 Coeff: 0.642D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=1.04D-06 DE=-1.97D-11 OVMax= 3.07D-06 Cycle 8 Pass 1 IDiag 1: E= -250.264286870023 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264286870023 IErMin= 8 ErrMin= 1.20D-07 ErrMax= 1.20D-07 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 7.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-03-0.179D-02-0.609D-02-0.437D-01-0.375D-01 0.844D-01 Coeff-Com: 0.404D+00 0.601D+00 Coeff: 0.283D-03-0.179D-02-0.609D-02-0.437D-01-0.375D-01 0.844D-01 Coeff: 0.404D+00 0.601D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.84D-08 MaxDP=6.45D-07 DE=-4.89D-12 OVMax= 1.87D-06 Cycle 9 Pass 1 IDiag 1: E= -250.264286870025 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 6.68D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264286870025 IErMin= 9 ErrMin= 6.68D-08 ErrMax= 6.68D-08 EMaxC= 1.00D-01 BMatC= 2.39D-13 BMatP= 2.44D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-03 0.472D-02 0.228D-02 0.547D-02-0.273D-01-0.110D+00 Coeff-Com: -0.134D+00 0.106D+00 0.115D+01 Coeff: -0.325D-03 0.472D-02 0.228D-02 0.547D-02-0.273D-01-0.110D+00 Coeff: -0.134D+00 0.106D+00 0.115D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=6.54D-07 DE=-1.82D-12 OVMax= 1.88D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264286870026 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.69D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264286870026 IErMin=10 ErrMin= 1.69D-08 ErrMax= 1.69D-08 EMaxC= 1.00D-01 BMatC= 3.32D-14 BMatP= 2.39D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.892D-04 0.101D-02 0.111D-02 0.536D-02-0.770D-03-0.306D-01 Coeff-Com: -0.717D-01-0.468D-01 0.199D+00 0.944D+00 Coeff: -0.892D-04 0.101D-02 0.111D-02 0.536D-02-0.770D-03-0.306D-01 Coeff: -0.717D-01-0.468D-01 0.199D+00 0.944D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.91D-09 MaxDP=1.71D-07 DE=-7.39D-13 OVMax= 4.65D-07 SCF Done: E(UB+HF-LYP) = -250.264286870 A.U. after 10 cycles Convg = 0.7909D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487085422198D+02 PE=-1.025515568220D+03 EE= 2.985851875392D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:44:19 2008, MaxMem= 62914560 cpu: 38.2 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5963. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:44:21 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:44:22 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:44:28 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.35442652D+00-6.75697656D-03 3.94418157D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002302 -0.000105764 0.000304735 2 6 -0.000222801 -0.000015924 -0.000118055 3 6 0.000127177 -0.000015939 -0.000073454 4 6 0.000176875 0.000005316 0.000202968 5 6 -0.000635271 0.000017126 -0.000056384 6 7 0.000434184 0.000018755 -0.000088520 7 1 -0.000009327 0.000001146 0.000009592 8 1 0.000073392 0.000039903 -0.000162610 9 1 0.000030570 0.000001755 0.000039127 10 1 -0.000014260 -0.000001904 0.000004244 11 1 0.000021804 0.000081174 -0.000042044 12 1 -0.000035997 0.000108463 -0.000148465 13 1 -0.000035539 -0.000061931 0.000203170 14 1 0.000146451 -0.000082485 -0.000114618 15 1 -0.000054957 0.000010310 0.000040312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635271 RMS 0.000151929 Leave Link 716 at Thu Jun 5 22:44:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000369085 RMS 0.000069781 Search for a local minimum. Step number 33 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 31 33 Trust test= 1.76D+00 RLast= 2.31D-01 DXMaxT set to 6.92D-01 Eigenvalues --- 0.00000 0.00027 0.00139 0.00159 0.00318 Eigenvalues --- 0.00971 0.01125 0.01524 0.01612 0.01730 Eigenvalues --- 0.01990 0.02023 0.02143 0.03990 0.05285 Eigenvalues --- 0.06597 0.08901 0.13754 0.15337 0.15961 Eigenvalues --- 0.15984 0.16011 0.16078 0.17770 0.21826 Eigenvalues --- 0.24039 0.35252 0.35342 0.35356 0.35390 Eigenvalues --- 0.35500 0.38540 0.39644 0.41332 0.43885 Eigenvalues --- 0.44887 0.47115 0.58666 0.668501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15479627D-05. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01165831 RMS(Int)= 0.00047642 Iteration 2 RMS(Cart)= 0.00021164 RMS(Int)= 0.00001854 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67649 -0.00007 -0.00040 -0.00084 -0.00124 2.67525 R2 2.51530 0.00008 0.00029 0.00057 0.00088 2.51618 R3 2.05182 0.00002 0.00001 0.00007 0.00008 2.05190 R4 6.32863 -0.00006 0.00122 -0.00107 0.00011 6.32874 R5 2.66548 0.00013 0.00022 0.00064 0.00087 2.66635 R6 2.05064 0.00000 -0.00002 -0.00002 -0.00004 2.05060 R7 2.66565 -0.00002 -0.00025 -0.00047 -0.00071 2.66494 R8 2.05285 0.00001 0.00000 0.00003 0.00003 2.05289 R9 2.67655 0.00015 0.00034 0.00077 0.00111 2.67765 R10 2.05072 -0.00001 -0.00004 -0.00008 -0.00012 2.05060 R11 2.51550 -0.00037 -0.00064 -0.00148 -0.00212 2.51338 R12 2.05356 0.00004 0.00008 0.00027 0.00035 2.05391 R13 6.40685 0.00014 0.00947 0.03161 0.04110 6.44794 R14 4.82666 0.00000 0.00532 0.01281 0.01817 4.84483 R15 7.81151 -0.00001 0.00936 0.03050 0.03984 7.85136 R16 1.41447 0.00002 -0.00057 -0.00038 -0.00095 1.41351 R17 1.40832 0.00000 -0.00042 -0.00023 -0.00065 1.40767 A1 1.99999 0.00005 0.00022 0.00010 0.00031 2.00030 A2 2.17920 0.00008 0.00076 0.00172 0.00249 2.18169 A3 2.10399 -0.00012 -0.00098 -0.00182 -0.00279 2.10120 A4 1.35199 -0.00017 -0.00296 -0.00856 -0.01151 1.34047 A5 2.07574 -0.00008 -0.00008 -0.00018 -0.00026 2.07549 A6 2.06861 0.00009 0.00035 0.00079 0.00113 2.06975 A7 2.13883 -0.00001 -0.00027 -0.00061 -0.00088 2.13795 A8 2.11279 0.00004 0.00010 0.00038 0.00049 2.11328 A9 2.08533 -0.00003 -0.00015 -0.00045 -0.00061 2.08472 A10 2.08506 -0.00001 0.00005 0.00007 0.00012 2.08518 A11 2.07709 -0.00011 -0.00031 -0.00081 -0.00112 2.07597 A12 2.13748 0.00004 0.00019 0.00059 0.00079 2.13826 A13 2.06861 0.00007 0.00012 0.00022 0.00033 2.06895 A14 1.99853 0.00010 0.00040 0.00064 0.00103 1.99956 A15 2.18121 -0.00007 -0.00036 -0.00051 -0.00086 2.18035 A16 2.10345 -0.00003 -0.00004 -0.00013 -0.00017 2.10327 A17 0.09558 -0.00008 -0.00043 -0.00082 -0.00123 0.09436 A18 2.30223 0.00000 -0.00033 -0.00013 -0.00045 2.30178 A19 3.13981 0.00000 -0.00032 0.00081 0.00047 3.14029 A20 1.95726 0.00007 0.00269 0.00844 0.01110 1.96835 A21 1.12850 0.00007 0.00243 0.00721 0.00961 1.13811 A22 1.65660 -0.00014 -0.00487 -0.01162 -0.01650 1.64010 A23 1.63671 -0.00015 -0.00102 -0.00748 -0.00847 1.62825 A24 1.50330 -0.00003 -0.00130 -0.00397 -0.00528 1.49802 A25 1.70904 -0.00006 -0.00101 -0.00460 -0.00562 1.70342 A26 3.03102 0.00000 0.00049 0.00171 0.00222 3.03324 A27 3.12133 -0.00002 0.00190 0.00688 0.00881 3.13014 D1 -0.00107 0.00001 0.00020 -0.00003 0.00019 -0.00088 D2 -3.14152 0.00001 0.00020 -0.00066 -0.00045 3.14122 D3 3.13863 0.00001 0.00017 0.00180 0.00197 3.14061 D4 -0.00182 0.00001 0.00017 0.00117 0.00134 -0.00048 D5 1.64115 -0.00001 0.00985 0.00739 0.01720 1.65835 D6 -1.59285 -0.00001 0.01044 0.00907 0.01948 -1.57337 D7 0.00068 -0.00002 -0.00026 0.00054 0.00024 0.00092 D8 -0.27020 0.00000 -0.26454 0.25436 -0.01019 -0.28039 D9 -3.13911 -0.00002 -0.00023 -0.00121 -0.00146 -3.14057 D10 2.87320 0.00000 -0.26451 0.25261 -0.01189 2.86131 D11 -1.46937 -0.00003 0.00915 0.00434 0.01350 -1.45588 D12 0.00046 0.00000 -0.00012 -0.00003 -0.00015 0.00031 D13 -3.14080 -0.00001 0.00001 -0.00008 -0.00008 -3.14087 D14 3.14087 0.00000 -0.00012 0.00063 0.00051 3.14138 D15 -0.00039 0.00000 0.00001 0.00058 0.00058 0.00019 D16 0.00065 -0.00001 0.00005 -0.00031 -0.00027 0.00038 D17 3.14098 0.00000 -0.00005 0.00045 0.00039 3.14137 D18 -3.14128 0.00000 -0.00008 -0.00026 -0.00034 3.14156 D19 -0.00095 0.00000 -0.00018 0.00050 0.00031 -0.00064 D20 -0.00105 0.00001 -0.00007 0.00069 0.00061 -0.00044 D21 3.13772 0.00001 -0.00039 0.00158 0.00115 3.13886 D22 -3.14143 0.00000 0.00003 -0.00005 -0.00002 -3.14145 D23 -0.00267 0.00001 -0.00029 0.00085 0.00052 -0.00215 D24 2.30942 0.00000 0.00191 0.00214 0.00405 2.31347 D25 -0.82957 -0.00002 0.00275 0.00071 0.00348 -0.82609 D26 0.00040 0.00001 0.00020 -0.00087 -0.00065 -0.00025 D27 2.98856 0.00000 0.00068 0.00323 0.00391 2.99247 D28 -3.13850 0.00000 0.00050 -0.00172 -0.00116 -3.13966 D29 -0.15034 -0.00001 0.00099 0.00238 0.00340 -0.14694 D30 -0.78021 0.00001 0.00137 -0.00605 -0.00466 -0.78487 D31 1.62940 0.00003 0.01048 0.00929 0.01980 1.64920 D32 1.50393 0.00003 0.01157 0.01227 0.02386 1.52780 D33 -0.53863 -0.00001 0.26787 -0.25205 0.01582 -0.52281 D34 2.17503 0.00001 0.00469 0.00675 0.01140 2.18643 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.066627 0.001800 NO RMS Displacement 0.011861 0.001200 NO Predicted change in Energy=-7.701577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:44:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050174 0.053964 -0.265666 2 6 0 0.041871 0.071337 1.146915 3 6 0 1.317196 0.018281 1.748219 4 6 0 2.488595 -0.050741 0.966048 5 6 0 2.370476 -0.065976 -0.445891 6 7 0 1.120388 -0.011986 -0.896806 7 1 0 1.397793 0.030433 2.831499 8 1 0 -0.977201 0.089682 -0.829892 9 1 0 -0.874075 0.124620 1.726324 10 1 0 3.480633 -0.092261 1.403824 11 1 0 3.205684 -0.114780 -1.139690 12 1 0 0.994551 0.308041 -3.437412 13 1 0 0.935713 -0.425709 -3.570264 14 1 0 4.775489 -0.216322 -2.861623 15 1 0 5.130014 0.304799 -2.464597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415683 0.000000 3 C 2.434483 1.410970 0.000000 4 C 2.823726 2.456435 1.410223 0.000000 5 C 2.430310 2.824586 2.435285 1.416953 0.000000 6 N 1.331504 2.312345 2.652510 2.311648 1.330022 7 H 3.419005 2.162874 1.086342 2.162485 3.420042 8 H 1.085820 2.224097 3.451957 3.906002 3.373221 9 H 2.156810 1.085131 2.193959 3.452002 3.909214 10 H 3.908346 3.452224 2.193464 1.085132 2.157448 11 H 3.375352 3.908058 3.453130 2.225410 1.086882 12 H 3.349026 4.688250 5.203732 4.663834 3.313949 13 H 3.481728 4.826779 5.350600 4.809384 3.456829 14 H 5.486262 6.209531 5.767623 4.461880 3.412105 15 H 5.633166 6.243935 5.689243 4.344287 3.439142 6 7 8 9 10 6 N 0.000000 7 H 3.738852 0.000000 8 H 2.101117 4.364618 0.000000 9 H 3.298084 2.528176 2.558533 0.000000 10 H 3.296983 2.528147 4.989476 4.372016 0.000000 11 H 2.101908 4.365764 4.199322 4.991571 2.558430 12 H 2.563773 6.287998 3.276377 5.494504 5.456959 13 H 2.711577 6.434606 3.381495 5.624237 5.597263 14 H 4.154759 6.624300 6.108601 7.285813 4.459381 15 H 4.316876 6.484857 6.325868 7.324299 4.224073 11 12 13 14 15 11 H 0.000000 12 H 3.216739 0.000000 13 H 3.340230 0.747998 0.000000 14 H 2.332307 3.860308 3.910230 0.000000 15 H 2.373704 4.248344 4.398671 0.744906 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9116865 3.4881778 2.0481325 Leave Link 202 at Thu Jun 5 22:44:34 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9039768805 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:44:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5962. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:44:37 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:44:38 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.310971903063 Leave Link 401 at Thu Jun 5 22:44:40 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264274306392 DIIS: error= 3.19D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264274306392 IErMin= 1 ErrMin= 3.19D-04 ErrMax= 3.19D-04 EMaxC= 1.00D-01 BMatC= 2.36D-05 BMatP= 2.36D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.47D-05 MaxDP=7.13D-04 OVMax= 1.24D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264287508704 Delta-E= -0.000013202312 Rises=F Damp=F DIIS: error= 4.70D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264287508704 IErMin= 2 ErrMin= 4.70D-05 ErrMax= 4.70D-05 EMaxC= 1.00D-01 BMatC= 5.50D-07 BMatP= 2.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-01 0.104D+01 Coeff: -0.385D-01 0.104D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=2.60D-04 DE=-1.32D-05 OVMax= 4.46D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264287358810 Delta-E= 0.000000149894 Rises=F Damp=F DIIS: error= 1.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264287508704 IErMin= 2 ErrMin= 4.70D-05 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 5.50D-07 IDIUse=3 WtCom= 4.78D-01 WtEn= 5.22D-01 Coeff-Com: -0.447D-01 0.682D+00 0.363D+00 Coeff-En: 0.000D+00 0.626D+00 0.374D+00 Coeff: -0.213D-01 0.653D+00 0.369D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.78D-06 MaxDP=2.08D-04 DE= 1.50D-07 OVMax= 2.93D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -250.264296168579 Delta-E= -0.000008809769 Rises=F Damp=F DIIS: error= 2.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264296168579 IErMin= 1 ErrMin= 2.11D-05 ErrMax= 2.11D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.78D-06 MaxDP=2.08D-04 DE=-8.81D-06 OVMax= 1.92D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264296187119 Delta-E= -0.000000018539 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264296187119 IErMin= 1 ErrMin= 2.11D-05 ErrMax= 4.34D-05 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D+00 0.457D+00 Coeff: 0.543D+00 0.457D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.22D-06 MaxDP=9.75D-05 DE=-1.85D-08 OVMax= 1.29D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264296230988 Delta-E= -0.000000043869 Rises=F Damp=F DIIS: error= 1.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264296230988 IErMin= 3 ErrMin= 1.87D-05 ErrMax= 1.87D-05 EMaxC= 1.00D-01 BMatC= 3.67D-08 BMatP= 1.40D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-01 0.305D+00 0.738D+00 Coeff: -0.437D-01 0.305D+00 0.738D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=2.85D-05 DE=-4.39D-08 OVMax= 5.95D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264296242466 Delta-E= -0.000000011478 Rises=F Damp=F DIIS: error= 1.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264296242466 IErMin= 4 ErrMin= 1.82D-06 ErrMax= 1.82D-06 EMaxC= 1.00D-01 BMatC= 4.43D-10 BMatP= 3.67D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-01 0.110D+00 0.278D+00 0.636D+00 Coeff: -0.233D-01 0.110D+00 0.278D+00 0.636D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.72D-07 MaxDP=7.09D-06 DE=-1.15D-08 OVMax= 1.97D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264296242785 Delta-E= -0.000000000319 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264296242785 IErMin= 5 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 4.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-03-0.333D-01-0.733D-01 0.401D+00 0.705D+00 Coeff: 0.189D-03-0.333D-01-0.733D-01 0.401D+00 0.705D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.50D-07 MaxDP=7.97D-06 DE=-3.19D-10 OVMax= 2.03D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264296243025 Delta-E= -0.000000000240 Rises=F Damp=F DIIS: error= 7.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264296243025 IErMin= 6 ErrMin= 7.28D-07 ErrMax= 7.28D-07 EMaxC= 1.00D-01 BMatC= 5.77D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.816D-02-0.573D-01-0.139D+00-0.237D-01 0.395D+00 0.817D+00 Coeff: 0.816D-02-0.573D-01-0.139D+00-0.237D-01 0.395D+00 0.817D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=6.70D-06 DE=-2.40D-10 OVMax= 1.64D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264296243117 Delta-E= -0.000000000092 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264296243117 IErMin= 7 ErrMin= 2.65D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 9.63D-12 BMatP= 5.77D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-02-0.204D-01-0.510D-01-0.976D-01 0.362D-01 0.369D+00 Coeff-Com: 0.760D+00 Coeff: 0.384D-02-0.204D-01-0.510D-01-0.976D-01 0.362D-01 0.369D+00 Coeff: 0.760D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=2.96D-06 DE=-9.22D-11 OVMax= 7.33D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264296243131 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264296243131 IErMin= 8 ErrMin= 1.07D-07 ErrMax= 1.07D-07 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 9.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.220D-03 0.185D-02 0.428D-02-0.411D-01-0.629D-01 0.157D-01 Coeff-Com: 0.374D+00 0.708D+00 Coeff: 0.220D-03 0.185D-02 0.428D-02-0.411D-01-0.629D-01 0.157D-01 Coeff: 0.374D+00 0.708D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.77D-08 MaxDP=1.04D-06 DE=-1.40D-11 OVMax= 2.60D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264296243133 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 4.49D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264296243133 IErMin= 9 ErrMin= 4.49D-08 ErrMax= 4.49D-08 EMaxC= 1.00D-01 BMatC= 2.56D-13 BMatP= 2.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.863D-03 0.540D-02 0.137D-01 0.100D-01-0.320D-01-0.809D-01 Coeff-Com: -0.519D-01 0.236D+00 0.900D+00 Coeff: -0.863D-03 0.540D-02 0.137D-01 0.100D-01-0.320D-01-0.809D-01 Coeff: -0.519D-01 0.236D+00 0.900D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=5.04D-07 DE=-2.33D-12 OVMax= 1.26D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264296243132 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.264296243133 IErMin=10 ErrMin= 1.49D-08 ErrMax= 1.49D-08 EMaxC= 1.00D-01 BMatC= 1.80D-14 BMatP= 2.56D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.114D-03 0.425D-03 0.113D-02 0.441D-02 0.192D-02-0.115D-01 Coeff-Com: -0.375D-01-0.277D-01 0.117D+00 0.952D+00 Coeff: -0.114D-03 0.425D-03 0.113D-02 0.441D-02 0.192D-02-0.115D-01 Coeff: -0.375D-01-0.277D-01 0.117D+00 0.952D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.27D-09 MaxDP=1.16D-07 DE= 1.08D-12 OVMax= 2.90D-07 SCF Done: E(UB+HF-LYP) = -250.264296243 A.U. after 13 cycles Convg = 0.4266D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487102697076D+02 PE=-1.025406450361D+03 EE= 2.985279075299D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:45:03 2008, MaxMem= 62914560 cpu: 42.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5962. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:45:04 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:45:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:45:12 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.35432457D+00-5.91440456D-03 4.00573293D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013732 -0.000026909 -0.000427052 2 6 0.000066672 -0.000018807 0.000204359 3 6 -0.000140040 -0.000011568 0.000083066 4 6 0.000001353 -0.000011705 -0.000207144 5 6 0.000468578 -0.000025926 0.000097487 6 7 -0.000351708 0.000025741 0.000091527 7 1 0.000012435 0.000004367 0.000005985 8 1 -0.000049142 0.000001228 0.000086106 9 1 -0.000023692 -0.000000488 -0.000028912 10 1 0.000011569 -0.000000666 0.000003172 11 1 0.000010063 0.000086315 0.000014898 12 1 -0.000007391 0.000423433 -0.000064353 13 1 -0.000036219 -0.000374211 0.000156087 14 1 -0.000015157 -0.000253844 -0.000204307 15 1 0.000038947 0.000183041 0.000189083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468578 RMS 0.000163826 Leave Link 716 at Thu Jun 5 22:45:13 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000342222 RMS 0.000078089 Search for a local minimum. Step number 34 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 31 33 34 Trust test= 1.22D+00 RLast= 8.37D-02 DXMaxT set to 6.92D-01 Eigenvalues --- 0.00000 0.00027 0.00137 0.00157 0.00295 Eigenvalues --- 0.00771 0.01084 0.01521 0.01606 0.01717 Eigenvalues --- 0.01977 0.01993 0.02139 0.04040 0.05232 Eigenvalues --- 0.06558 0.08873 0.13847 0.15356 0.15964 Eigenvalues --- 0.15991 0.16014 0.16294 0.18010 0.21947 Eigenvalues --- 0.24273 0.35252 0.35343 0.35357 0.35390 Eigenvalues --- 0.35508 0.38540 0.39674 0.41678 0.44202 Eigenvalues --- 0.45108 0.48473 0.60340 0.721421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.31972223D-06. Quartic linear search produced a step of 0.30613. Iteration 1 RMS(Cart)= 0.00469856 RMS(Int)= 0.00073521 Iteration 2 RMS(Cart)= 0.00115927 RMS(Int)= 0.00001167 Iteration 3 RMS(Cart)= 0.00000538 RMS(Int)= 0.00000740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67525 0.00015 -0.00038 0.00009 -0.00029 2.67496 R2 2.51618 0.00000 0.00027 0.00005 0.00033 2.51650 R3 2.05190 0.00000 0.00002 -0.00006 -0.00003 2.05187 R4 6.32874 -0.00012 0.00004 -0.00640 -0.00638 6.32236 R5 2.66635 -0.00002 0.00027 -0.00003 0.00023 2.66658 R6 2.05060 0.00000 -0.00001 0.00001 0.00000 2.05060 R7 2.66494 0.00015 -0.00022 0.00002 -0.00019 2.66474 R8 2.05289 0.00001 0.00001 0.00000 0.00001 2.05290 R9 2.67765 -0.00010 0.00034 0.00004 0.00038 2.67803 R10 2.05060 0.00001 -0.00004 0.00001 -0.00003 2.05057 R11 2.51338 0.00032 -0.00065 0.00014 -0.00051 2.51287 R12 2.05391 -0.00001 0.00011 -0.00002 0.00009 2.05400 R13 6.44794 -0.00007 0.01258 0.00193 0.01450 6.46245 R14 4.84483 0.00003 0.00556 0.00032 0.00590 4.85072 R15 7.85136 0.00010 0.01220 0.00179 0.01399 7.86535 R16 1.41351 0.00034 -0.00029 0.00042 0.00013 1.41364 R17 1.40767 0.00025 -0.00020 0.00027 0.00008 1.40774 A1 2.00030 -0.00005 0.00009 -0.00006 0.00004 2.00034 A2 2.18169 -0.00006 0.00076 0.00008 0.00084 2.18253 A3 2.10120 0.00010 -0.00085 -0.00003 -0.00089 2.10032 A4 1.34047 0.00004 -0.00352 -0.00292 -0.00644 1.33403 A5 2.07549 0.00001 -0.00008 0.00007 -0.00001 2.07548 A6 2.06975 -0.00004 0.00035 0.00001 0.00036 2.07010 A7 2.13795 0.00004 -0.00027 -0.00008 -0.00035 2.13760 A8 2.11328 0.00001 0.00015 -0.00007 0.00008 2.11336 A9 2.08472 0.00001 -0.00019 0.00004 -0.00015 2.08457 A10 2.08518 -0.00001 0.00004 0.00003 0.00007 2.08525 A11 2.07597 0.00007 -0.00034 0.00011 -0.00023 2.07574 A12 2.13826 -0.00003 0.00024 -0.00012 0.00012 2.13839 A13 2.06895 -0.00003 0.00010 0.00001 0.00011 2.06906 A14 1.99956 -0.00009 0.00032 -0.00010 0.00022 1.99978 A15 2.18035 0.00005 -0.00026 0.00012 -0.00014 2.18021 A16 2.10327 0.00003 -0.00005 -0.00002 -0.00008 2.10320 A17 0.09436 0.00006 -0.00038 0.00005 -0.00032 0.09403 A18 2.30178 0.00005 -0.00014 0.00004 -0.00011 2.30167 A19 3.14029 0.00004 0.00015 0.00015 0.00029 3.14057 A20 1.96835 0.00003 0.00340 0.00399 0.00737 1.97572 A21 1.13811 0.00004 0.00294 0.00370 0.00663 1.14474 A22 1.64010 -0.00015 -0.00505 -0.00421 -0.00927 1.63083 A23 1.62825 -0.00015 -0.00259 -0.00543 -0.00801 1.62024 A24 1.49802 -0.00008 -0.00162 -0.00293 -0.00455 1.49346 A25 1.70342 -0.00005 -0.00172 -0.00276 -0.00448 1.69894 A26 3.03324 0.00001 0.00068 0.00107 0.00177 3.03501 A27 3.13014 -0.00002 0.00270 0.00094 0.00364 3.13378 D1 -0.00088 0.00001 0.00006 0.00014 0.00020 -0.00069 D2 3.14122 0.00001 -0.00014 0.00023 0.00010 3.14131 D3 3.14061 -0.00001 0.00060 -0.00012 0.00048 3.14109 D4 -0.00048 -0.00001 0.00041 -0.00003 0.00038 -0.00010 D5 1.65835 -0.00002 0.00526 -0.00487 0.00038 1.65873 D6 -1.57337 0.00000 0.00596 -0.00367 0.00228 -1.57109 D7 0.00092 -0.00001 0.00007 -0.00005 0.00003 0.00095 D8 -0.28039 -0.00001 -0.00312 -0.03985 -0.04297 -0.32336 D9 -3.14057 0.00001 -0.00045 0.00020 -0.00024 -3.14081 D10 2.86131 0.00001 -0.00364 -0.03960 -0.04324 2.81806 D11 -1.45588 -0.00004 0.00413 -0.00540 -0.00127 -1.45714 D12 0.00031 -0.00001 -0.00005 -0.00014 -0.00019 0.00012 D13 -3.14087 0.00000 -0.00002 0.00006 0.00004 -3.14084 D14 3.14138 0.00000 0.00016 -0.00023 -0.00008 3.14129 D15 0.00019 0.00000 0.00018 -0.00004 0.00014 0.00033 D16 0.00038 0.00000 -0.00008 0.00003 -0.00004 0.00034 D17 3.14137 0.00000 0.00012 0.00006 0.00019 3.14155 D18 3.14156 0.00000 -0.00010 -0.00016 -0.00027 3.14130 D19 -0.00064 0.00000 0.00010 -0.00013 -0.00004 -0.00067 D20 -0.00044 0.00000 0.00019 0.00006 0.00024 -0.00020 D21 3.13886 0.00002 0.00035 0.00010 0.00045 3.13932 D22 -3.14145 0.00000 -0.00001 0.00003 0.00002 -3.14143 D23 -0.00215 0.00002 0.00016 0.00007 0.00023 -0.00191 D24 2.31347 0.00001 0.00124 0.00020 0.00145 2.31493 D25 -0.82609 -0.00002 0.00107 0.00019 0.00126 -0.82483 D26 -0.00025 0.00000 -0.00020 -0.00005 -0.00025 -0.00051 D27 2.99247 0.00000 0.00120 0.00127 0.00248 2.99494 D28 -3.13966 -0.00001 -0.00036 -0.00009 -0.00046 -3.14012 D29 -0.14694 -0.00001 0.00104 0.00122 0.00227 -0.14467 D30 -0.78487 0.00000 -0.00143 -0.00028 -0.00170 -0.78658 D31 1.64920 0.00002 0.00606 -0.00359 0.00249 1.65170 D32 1.52780 0.00001 0.00730 -0.00231 0.00500 1.53280 D33 -0.52281 0.00000 0.00484 0.04108 0.04593 -0.47688 D34 2.18643 0.00000 0.00349 0.00314 0.00660 2.19303 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.029867 0.001800 NO RMS Displacement 0.005863 0.001200 NO Predicted change in Energy=-2.175415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:45:15 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048371 0.055356 -0.267247 2 6 0 0.042031 0.071321 1.145302 3 6 0 1.316769 0.017529 1.748072 4 6 0 2.489027 -0.051069 0.967338 5 6 0 2.372289 -0.065168 -0.444927 6 7 0 1.123027 -0.010341 -0.897226 7 1 0 1.395959 0.028574 2.831473 8 1 0 -0.974230 0.092125 -0.833288 9 1 0 -0.874368 0.124219 1.724028 10 1 0 3.480552 -0.093305 1.406169 11 1 0 3.208294 -0.113971 -1.137842 12 1 0 0.981361 0.306107 -3.440596 13 1 0 0.919908 -0.428823 -3.565928 14 1 0 4.786200 -0.214374 -2.862709 15 1 0 5.138504 0.305204 -2.461629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415529 0.000000 3 C 2.434451 1.411093 0.000000 4 C 2.823812 2.456510 1.410121 0.000000 5 C 2.430163 2.824458 2.435202 1.417152 0.000000 6 N 1.331676 2.312388 2.652531 2.311756 1.329751 7 H 3.418900 2.162897 1.086347 2.162439 3.420060 8 H 1.085803 2.224418 3.452197 3.906009 3.372648 9 H 2.156893 1.085131 2.193866 3.451918 3.909095 10 H 3.908417 3.452330 2.193430 1.085117 2.157683 11 H 3.375274 3.907979 3.453065 2.225552 1.086930 12 H 3.345649 4.686995 5.207500 4.672314 3.323637 13 H 3.471785 4.818350 5.347460 4.811998 3.461546 14 H 5.493838 6.217147 5.774949 4.469109 3.419780 15 H 5.637500 6.248095 5.692978 4.347928 3.443284 6 7 8 9 10 6 N 0.000000 7 H 3.738878 0.000000 8 H 2.100731 4.364895 0.000000 9 H 3.298282 2.527839 2.559466 0.000000 10 H 3.297035 2.528215 4.989452 4.371920 0.000000 11 H 2.101660 4.365815 4.198659 4.991509 2.558622 12 H 2.566893 6.291881 3.266218 5.490916 5.467781 13 H 2.708939 6.431374 3.365482 5.613280 5.602787 14 H 4.162162 6.631476 6.115149 7.293479 4.465725 15 H 4.320994 6.488459 6.329488 7.328514 4.226994 11 12 13 14 15 11 H 0.000000 12 H 3.230847 0.000000 13 H 3.351334 0.748068 0.000000 14 H 2.339879 3.883511 3.935571 0.000000 15 H 2.377779 4.270857 4.422084 0.744946 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.9038172 3.4892201 2.0471413 Leave Link 202 at Thu Jun 5 22:45:17 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.8879339924 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:45:18 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5961. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:45:20 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:45:21 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.311025487597 Leave Link 401 at Thu Jun 5 22:45:23 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264286426191 DIIS: error= 1.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264286426191 IErMin= 1 ErrMin= 1.88D-04 ErrMax= 1.88D-04 EMaxC= 1.00D-01 BMatC= 7.67D-06 BMatP= 7.67D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.46D-05 MaxDP=3.73D-04 OVMax= 6.71D-04 Cycle 2 Pass 0 IDiag 1: E= -250.264290717251 Delta-E= -0.000004291060 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264290717251 IErMin= 2 ErrMin= 1.68D-05 ErrMax= 1.68D-05 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 7.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-01 0.106D+01 Coeff: -0.611D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.29D-06 MaxDP=8.98D-05 DE=-4.29D-06 OVMax= 1.58D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -250.264299805931 Delta-E= -0.000009088680 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264299805931 IErMin= 1 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 2.30D-07 BMatP= 2.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.29D-06 MaxDP=8.98D-05 DE=-9.09D-06 OVMax= 3.32D-04 Cycle 4 Pass 1 IDiag 1: E= -250.264299714314 Delta-E= 0.000000091617 Rises=F Damp=F DIIS: error= 4.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -250.264299805931 IErMin= 1 ErrMin= 2.50D-05 ErrMax= 4.96D-05 EMaxC= 1.00D-01 BMatC= 6.10D-07 BMatP= 2.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.635D+00 0.365D+00 Coeff: 0.635D+00 0.365D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=1.19D-04 DE= 9.16D-08 OVMax= 2.32D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264299904885 Delta-E= -0.000000190571 Rises=F Damp=F DIIS: error= 7.28D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264299904885 IErMin= 3 ErrMin= 7.28D-06 ErrMax= 7.28D-06 EMaxC= 1.00D-01 BMatC= 8.93D-09 BMatP= 2.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-01 0.952D-01 0.928D+00 Coeff: -0.231D-01 0.952D-01 0.928D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.12D-06 MaxDP=1.58D-05 DE=-1.91D-07 OVMax= 4.30D-05 Cycle 6 Pass 1 IDiag 1: E= -250.264299907885 Delta-E= -0.000000003000 Rises=F Damp=F DIIS: error= 2.92D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264299907885 IErMin= 4 ErrMin= 2.92D-06 ErrMax= 2.92D-06 EMaxC= 1.00D-01 BMatC= 1.48D-09 BMatP= 8.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-01 0.487D-01 0.542D+00 0.436D+00 Coeff: -0.267D-01 0.487D-01 0.542D+00 0.436D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=7.08D-06 DE=-3.00D-09 OVMax= 1.45D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264299908340 Delta-E= -0.000000000455 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264299908340 IErMin= 5 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 1.38D-10 BMatP= 1.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.755D-02 0.604D-02 0.838D-01 0.209D+00 0.709D+00 Coeff: -0.755D-02 0.604D-02 0.838D-01 0.209D+00 0.709D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.14D-07 MaxDP=6.10D-06 DE=-4.55D-10 OVMax= 1.50D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264299908461 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 7.22D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264299908461 IErMin= 6 ErrMin= 7.22D-07 ErrMax= 7.22D-07 EMaxC= 1.00D-01 BMatC= 5.20D-11 BMatP= 1.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-02-0.936D-02-0.922D-01 0.149D-02 0.399D+00 0.699D+00 Coeff: 0.226D-02-0.936D-02-0.922D-01 0.149D-02 0.399D+00 0.699D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.66D-07 MaxDP=5.06D-06 DE=-1.21D-10 OVMax= 1.23D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264299908521 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 4.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264299908521 IErMin= 7 ErrMin= 4.21D-07 ErrMax= 4.21D-07 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 5.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D-02-0.838D-02-0.937D-01-0.105D+00-0.159D+00 0.371D+00 Coeff-Com: 0.989D+00 Coeff: 0.517D-02-0.838D-02-0.937D-01-0.105D+00-0.159D+00 0.371D+00 Coeff: 0.989D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=5.50D-06 DE=-5.95D-11 OVMax= 1.34D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264299908549 Delta-E= -0.000000000029 Rises=F Damp=F DIIS: error= 9.98D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264299908549 IErMin= 8 ErrMin= 9.98D-08 ErrMax= 9.98D-08 EMaxC= 1.00D-01 BMatC= 7.03D-13 BMatP= 1.37D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D-03 0.215D-03 0.898D-03-0.713D-02-0.641D-01-0.470D-01 Coeff-Com: 0.124D+00 0.992D+00 Coeff: 0.284D-03 0.215D-03 0.898D-03-0.713D-02-0.641D-01-0.470D-01 Coeff: 0.124D+00 0.992D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.78D-08 MaxDP=1.23D-06 DE=-2.88D-11 OVMax= 3.04D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264299908551 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 3.42D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264299908551 IErMin= 9 ErrMin= 3.42D-08 ErrMax= 3.42D-08 EMaxC= 1.00D-01 BMatC= 2.77D-13 BMatP= 7.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.577D-03 0.126D-02 0.131D-01 0.118D-01-0.114D-01-0.750D-01 Coeff-Com: -0.750D-01 0.499D+00 0.637D+00 Coeff: -0.577D-03 0.126D-02 0.131D-01 0.118D-01-0.114D-01-0.750D-01 Coeff: -0.750D-01 0.499D+00 0.637D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.73D-09 MaxDP=2.81D-07 DE=-2.10D-12 OVMax= 7.04D-07 SCF Done: E(UB+HF-LYP) = -250.264299909 A.U. after 11 cycles Convg = 0.9728D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487101557010D+02 PE=-1.025373995076D+03 EE= 2.985116054737D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:45:43 2008, MaxMem= 62914560 cpu: 37.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5961. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:45:45 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:45:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:45:52 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.35543932D+00-5.28480229D-03 4.00628199D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080579 -0.000023764 -0.000602352 2 6 0.000121650 -0.000013408 0.000281429 3 6 -0.000214562 -0.000026331 0.000097599 4 6 -0.000026708 -0.000013700 -0.000336948 5 6 0.000725722 -0.000034708 0.000171600 6 7 -0.000572690 0.000030034 0.000156772 7 1 0.000020227 0.000010435 0.000002834 8 1 -0.000102801 -0.000004921 0.000158583 9 1 -0.000040510 0.000006190 -0.000056501 10 1 0.000021223 -0.000000776 -0.000003849 11 1 0.000011814 0.000089938 0.000032765 12 1 -0.000002796 0.000375879 -0.000066844 13 1 -0.000026080 -0.000325570 0.000162511 14 1 -0.000017396 -0.000233529 -0.000174676 15 1 0.000022329 0.000164231 0.000177077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725722 RMS 0.000211842 Leave Link 716 at Thu Jun 5 22:45:54 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000479492 RMS 0.000095916 Search for a local minimum. Step number 35 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 31 33 34 35 Trust test= 1.68D+00 RLast= 8.22D-02 DXMaxT set to 6.92D-01 Eigenvalues --- 0.00000 0.00028 0.00122 0.00153 0.00222 Eigenvalues --- 0.00487 0.01077 0.01518 0.01598 0.01702 Eigenvalues --- 0.01939 0.01993 0.02141 0.03994 0.05134 Eigenvalues --- 0.06414 0.08731 0.13979 0.15344 0.15965 Eigenvalues --- 0.15979 0.16015 0.16524 0.18588 0.22108 Eigenvalues --- 0.24457 0.35252 0.35349 0.35359 0.35397 Eigenvalues --- 0.35508 0.38543 0.39864 0.41361 0.44502 Eigenvalues --- 0.45272 0.46610 0.62425 0.746671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.35436768D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00262993 RMS(Int)= 0.01118968 Iteration 2 RMS(Cart)= 0.00254808 RMS(Int)= 0.00850689 Iteration 3 RMS(Cart)= 0.00248118 RMS(Int)= 0.00593739 Iteration 4 RMS(Cart)= 0.00240166 RMS(Int)= 0.00353568 Iteration 5 RMS(Cart)= 0.00224967 RMS(Int)= 0.00149382 Iteration 6 RMS(Cart)= 0.00183787 RMS(Int)= 0.00031397 Iteration 7 RMS(Cart)= 0.00039392 RMS(Int)= 0.00003988 Iteration 8 RMS(Cart)= 0.00001561 RMS(Int)= 0.00003719 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67496 0.00018 -0.00058 0.00016 -0.00043 2.67454 R2 2.51650 -0.00005 0.00065 -0.00015 0.00056 2.51706 R3 2.05187 0.00001 -0.00006 0.00000 -0.00006 2.05181 R4 6.32236 -0.00013 -0.01276 -0.01049 -0.02335 6.29901 R5 2.66658 -0.00006 0.00047 -0.00009 0.00037 2.66695 R6 2.05060 0.00000 0.00000 0.00001 0.00001 2.05061 R7 2.66474 0.00020 -0.00039 0.00023 -0.00016 2.66458 R8 2.05290 0.00000 0.00002 -0.00002 0.00000 2.05290 R9 2.67803 -0.00021 0.00075 -0.00034 0.00042 2.67844 R10 2.05057 0.00002 -0.00006 0.00003 -0.00002 2.05055 R11 2.51287 0.00048 -0.00102 0.00043 -0.00059 2.51228 R12 2.05400 -0.00002 0.00018 -0.00005 0.00013 2.05413 R13 6.46245 -0.00012 0.02901 0.00112 0.03014 6.49259 R14 4.85072 0.00004 0.01179 -0.00089 0.01099 4.86172 R15 7.86535 0.00013 0.02798 0.00154 0.02951 7.89485 R16 1.41364 0.00029 0.00026 0.00012 0.00038 1.41402 R17 1.40774 0.00022 0.00015 0.00005 0.00020 1.40794 A1 2.00034 -0.00006 0.00009 -0.00017 -0.00007 2.00027 A2 2.18253 -0.00011 0.00169 -0.00039 0.00130 2.18383 A3 2.10032 0.00017 -0.00177 0.00056 -0.00123 2.09908 A4 1.33403 0.00011 -0.01288 -0.00350 -0.01636 1.31768 A5 2.07548 0.00001 -0.00001 -0.00002 -0.00003 2.07545 A6 2.07010 -0.00008 0.00071 -0.00022 0.00049 2.07059 A7 2.13760 0.00007 -0.00070 0.00023 -0.00046 2.13714 A8 2.11336 0.00001 0.00016 0.00002 0.00018 2.11354 A9 2.08457 0.00001 -0.00030 0.00008 -0.00022 2.08435 A10 2.08525 -0.00002 0.00013 -0.00009 0.00004 2.08529 A11 2.07574 0.00010 -0.00046 0.00016 -0.00030 2.07544 A12 2.13839 -0.00004 0.00024 -0.00009 0.00015 2.13854 A13 2.06906 -0.00006 0.00022 -0.00007 0.00014 2.06920 A14 1.99978 -0.00012 0.00044 -0.00030 0.00015 1.99993 A15 2.18021 0.00007 -0.00028 0.00026 -0.00003 2.18019 A16 2.10320 0.00005 -0.00015 0.00004 -0.00012 2.10307 A17 0.09403 0.00009 -0.00064 -0.00006 -0.00068 0.09335 A18 2.30167 0.00006 -0.00021 0.00031 0.00007 2.30174 A19 3.14057 0.00005 0.00057 0.00029 0.00083 3.14141 A20 1.97572 0.00001 0.01475 0.00540 0.02006 1.99578 A21 1.14474 0.00003 0.01327 0.00525 0.01846 1.16320 A22 1.63083 -0.00015 -0.01855 -0.00556 -0.02407 1.60676 A23 1.62024 -0.00015 -0.01601 -0.00918 -0.02518 1.59506 A24 1.49346 -0.00009 -0.00911 -0.00454 -0.01367 1.47979 A25 1.69894 -0.00005 -0.00897 -0.00460 -0.01358 1.68536 A26 3.03501 0.00001 0.00353 0.00140 0.00498 3.03999 A27 3.13378 -0.00003 0.00729 0.00131 0.00865 3.14243 D1 -0.00069 0.00000 0.00039 -0.00012 0.00028 -0.00040 D2 3.14131 0.00000 0.00020 -0.00028 -0.00005 3.14126 D3 3.14109 -0.00001 0.00096 -0.00020 0.00076 -3.14134 D4 -0.00010 -0.00001 0.00077 -0.00036 0.00043 0.00033 D5 1.65873 -0.00002 0.00076 -0.01237 -0.01169 1.64704 D6 -1.57109 -0.00001 0.00456 -0.01111 -0.00665 -1.57774 D7 0.00095 0.00000 0.00006 0.00014 0.00019 0.00114 D8 -0.32336 -0.00001 -0.08594 0.14369 0.05776 -0.26560 D9 -3.14081 0.00001 -0.00048 0.00022 -0.00027 -3.14108 D10 2.81806 0.00001 -0.08648 0.14377 0.05730 2.87537 D11 -1.45714 -0.00004 -0.00253 -0.01307 -0.01561 -1.47275 D12 0.00012 0.00000 -0.00037 0.00019 -0.00019 -0.00007 D13 -3.14084 -0.00001 0.00008 -0.00026 -0.00018 -3.14101 D14 3.14129 0.00000 -0.00017 0.00035 0.00015 3.14145 D15 0.00033 -0.00001 0.00028 -0.00009 0.00017 0.00050 D16 0.00034 0.00000 -0.00008 -0.00025 -0.00033 0.00001 D17 3.14155 0.00000 0.00037 -0.00013 0.00025 -3.14138 D18 3.14130 0.00001 -0.00053 0.00020 -0.00034 3.14096 D19 -0.00067 0.00000 -0.00008 0.00032 0.00024 -0.00044 D20 -0.00020 0.00000 0.00048 0.00023 0.00071 0.00051 D21 3.13932 0.00002 0.00091 0.00052 0.00139 3.14071 D22 -3.14143 0.00000 0.00004 0.00012 0.00015 -3.14127 D23 -0.00191 0.00002 0.00047 0.00041 0.00084 -0.00108 D24 2.31493 0.00001 0.00290 -0.00088 0.00203 2.31696 D25 -0.82483 -0.00002 0.00252 -0.00141 0.00117 -0.82366 D26 -0.00051 0.00000 -0.00051 -0.00020 -0.00069 -0.00120 D27 2.99494 0.00000 0.00495 0.00184 0.00683 3.00177 D28 -3.14012 -0.00002 -0.00091 -0.00048 -0.00134 -3.14146 D29 -0.14467 -0.00001 0.00455 0.00156 0.00618 -0.13849 D30 -0.78658 0.00000 -0.00341 -0.00221 -0.00559 -0.79216 D31 1.65170 0.00002 0.00499 -0.01019 -0.00509 1.64661 D32 1.53280 0.00001 0.01000 -0.00849 0.00158 1.53438 D33 -0.47688 0.00000 0.09186 -0.14346 -0.05158 -0.52846 D34 2.19303 -0.00001 0.01320 0.00274 0.01583 2.20886 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.069533 0.001800 NO RMS Displacement 0.014558 0.001200 NO Predicted change in Energy=-5.621699D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:45:55 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043401 0.059472 -0.272358 2 6 0 0.042792 0.071471 1.140267 3 6 0 1.315891 0.015157 1.746724 4 6 0 2.490461 -0.052290 0.969523 5 6 0 2.377667 -0.063039 -0.443313 6 7 0 1.130113 -0.005617 -0.899080 7 1 0 1.391662 0.023332 2.830396 8 1 0 -0.966745 0.099045 -0.842244 9 1 0 -0.874998 0.123684 1.716856 10 1 0 3.480626 -0.096631 1.411182 11 1 0 3.215598 -0.111943 -1.133995 12 1 0 0.944566 0.301190 -3.446684 13 1 0 0.885204 -0.437578 -3.549663 14 1 0 4.811238 -0.209579 -2.864159 15 1 0 5.156277 0.306709 -2.452463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415303 0.000000 3 C 2.434406 1.411291 0.000000 4 C 2.824043 2.456737 1.410037 0.000000 5 C 2.430186 2.824439 2.435106 1.417372 0.000000 6 N 1.331972 2.312389 2.652399 2.311797 1.329441 7 H 3.418741 2.162938 1.086348 2.162389 3.420063 8 H 1.085772 2.224922 3.452567 3.906108 3.372018 9 H 2.157001 1.085137 2.193779 3.451926 3.909096 10 H 3.908637 3.452587 2.193436 1.085106 2.157961 11 H 3.375333 3.908018 3.453054 2.225797 1.086997 12 H 3.333293 4.680393 5.214516 4.692294 3.347638 13 H 3.442396 4.792101 5.333120 4.811272 3.466575 14 H 5.509749 6.233176 5.790353 4.484179 3.435729 15 H 5.643636 6.253861 5.697959 4.352636 3.448778 6 7 8 9 10 6 N 0.000000 7 H 3.738747 0.000000 8 H 2.100237 4.365329 0.000000 9 H 3.298532 2.527408 2.560863 0.000000 10 H 3.297045 2.528306 4.989522 4.371892 0.000000 11 H 2.101367 4.365941 4.197812 4.991579 2.558984 12 H 2.572711 6.299113 3.236831 5.477633 5.494426 13 H 2.696695 6.416704 3.323823 5.581179 5.609139 14 H 4.177777 6.646480 6.129312 7.309586 4.479043 15 H 4.326725 6.493167 6.334613 7.334372 4.230631 11 12 13 14 15 11 H 0.000000 12 H 3.267537 0.000000 13 H 3.372273 0.748269 0.000000 14 H 2.355645 3.943523 3.991947 0.000000 15 H 2.383246 4.327473 4.472122 0.745050 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8856857 3.4942004 2.0457642 Leave Link 202 at Thu Jun 5 22:45:57 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.8658722307 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:45:58 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:46:00 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:46:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.311158886074 Leave Link 401 at Thu Jun 5 22:46:03 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264266649789 DIIS: error= 4.77D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264266649789 IErMin= 1 ErrMin= 4.77D-04 ErrMax= 4.77D-04 EMaxC= 1.00D-01 BMatC= 5.17D-05 BMatP= 5.17D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.77D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.07D-04 MaxDP=1.06D-03 OVMax= 1.71D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264296205854 Delta-E= -0.000029556066 Rises=F Damp=F DIIS: error= 5.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264296205854 IErMin= 2 ErrMin= 5.09D-05 ErrMax= 5.09D-05 EMaxC= 1.00D-01 BMatC= 7.17D-07 BMatP= 5.17D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.651D-01 0.107D+01 Coeff: -0.651D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.78D-05 MaxDP=2.07D-04 DE=-2.96D-05 OVMax= 3.71D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264296462853 Delta-E= -0.000000256998 Rises=F Damp=F DIIS: error= 7.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264296462853 IErMin= 2 ErrMin= 5.09D-05 ErrMax= 7.08D-05 EMaxC= 1.00D-01 BMatC= 7.20D-07 BMatP= 7.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-01 0.589D+00 0.454D+00 Coeff: -0.436D-01 0.589D+00 0.454D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.69D-06 MaxDP=1.45D-04 DE=-2.57D-07 OVMax= 3.07D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -250.264307510348 Delta-E= -0.000011047496 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264307510348 IErMin= 1 ErrMin= 2.59D-05 ErrMax= 2.59D-05 EMaxC= 1.00D-01 BMatC= 1.85D-07 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.69D-06 MaxDP=1.45D-04 DE=-1.10D-05 OVMax= 2.58D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264307481952 Delta-E= 0.000000028396 Rises=F Damp=F DIIS: error= 5.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -250.264307510348 IErMin= 1 ErrMin= 2.59D-05 ErrMax= 5.33D-05 EMaxC= 1.00D-01 BMatC= 3.82D-07 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.606D+00 0.394D+00 Coeff: 0.606D+00 0.394D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=9.05D-05 DE= 2.84D-08 OVMax= 2.02D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264307598835 Delta-E= -0.000000116882 Rises=F Damp=F DIIS: error= 1.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264307598835 IErMin= 3 ErrMin= 1.06D-05 ErrMax= 1.06D-05 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-01 0.152D+00 0.882D+00 Coeff: -0.342D-01 0.152D+00 0.882D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=3.09D-05 DE=-1.17D-07 OVMax= 7.86D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264307605760 Delta-E= -0.000000006925 Rises=F Damp=F DIIS: error= 2.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264307605760 IErMin= 4 ErrMin= 2.54D-06 ErrMax= 2.54D-06 EMaxC= 1.00D-01 BMatC= 6.75D-10 BMatP= 1.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-01 0.393D-01 0.297D+00 0.690D+00 Coeff: -0.261D-01 0.393D-01 0.297D+00 0.690D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.05D-07 MaxDP=1.36D-05 DE=-6.92D-09 OVMax= 3.33D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264307606403 Delta-E= -0.000000000643 Rises=F Damp=F DIIS: error= 1.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264307606403 IErMin= 5 ErrMin= 1.78D-06 ErrMax= 1.78D-06 EMaxC= 1.00D-01 BMatC= 3.60D-10 BMatP= 6.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.414D-02-0.198D-01-0.764D-01 0.399D+00 0.701D+00 Coeff: -0.414D-02-0.198D-01-0.764D-01 0.399D+00 0.701D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.33D-07 MaxDP=1.28D-05 DE=-6.43D-10 OVMax= 3.14D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264307606807 Delta-E= -0.000000000404 Rises=F Damp=F DIIS: error= 1.07D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264307606807 IErMin= 6 ErrMin= 1.07D-06 ErrMax= 1.07D-06 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 3.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.819D-02-0.333D-01-0.198D+00-0.529D-01 0.475D+00 0.801D+00 Coeff: 0.819D-02-0.333D-01-0.198D+00-0.529D-01 0.475D+00 0.801D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.94D-07 MaxDP=1.25D-05 DE=-4.04D-10 OVMax= 3.05D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264307606996 Delta-E= -0.000000000189 Rises=F Damp=F DIIS: error= 4.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264307606996 IErMin= 7 ErrMin= 4.07D-07 ErrMax= 4.07D-07 EMaxC= 1.00D-01 BMatC= 3.83D-11 BMatP= 1.35D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.650D-02-0.158D-01-0.107D+00-0.128D+00 0.149D+00 0.506D+00 Coeff-Com: 0.588D+00 Coeff: 0.650D-02-0.158D-01-0.107D+00-0.128D+00 0.149D+00 0.506D+00 Coeff: 0.588D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=4.22D-06 DE=-1.89D-10 OVMax= 1.04D-05 Cycle 11 Pass 1 IDiag 1: E= -250.264307607024 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 1.34D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264307607024 IErMin= 8 ErrMin= 1.34D-07 ErrMax= 1.34D-07 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 3.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02-0.126D-02-0.139D-01-0.512D-01-0.181D-01 0.892D-01 Coeff-Com: 0.262D+00 0.732D+00 Coeff: 0.147D-02-0.126D-02-0.139D-01-0.512D-01-0.181D-01 0.892D-01 Coeff: 0.262D+00 0.732D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.85D-08 MaxDP=1.52D-06 DE=-2.80D-11 OVMax= 3.80D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264307607027 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.48D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264307607027 IErMin= 9 ErrMin= 4.48D-08 ErrMax= 4.48D-08 EMaxC= 1.00D-01 BMatC= 4.03D-13 BMatP= 3.62D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.306D-02 0.192D-01 0.137D-01-0.356D-01-0.832D-01 Coeff-Com: -0.625D-01 0.204D+00 0.943D+00 Coeff: -0.101D-02 0.306D-02 0.192D-01 0.137D-01-0.356D-01-0.832D-01 Coeff: -0.625D-01 0.204D+00 0.943D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.85D-08 MaxDP=5.52D-07 DE=-3.87D-12 OVMax= 1.42D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264307607027 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.33D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.264307607027 IErMin=10 ErrMin= 1.33D-08 ErrMax= 1.33D-08 EMaxC= 1.00D-01 BMatC= 4.07D-14 BMatP= 4.03D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-03 0.116D-02 0.767D-02 0.798D-02-0.124D-01-0.345D-01 Coeff-Com: -0.360D-01 0.302D-01 0.336D+00 0.701D+00 Coeff: -0.447D-03 0.116D-02 0.767D-02 0.798D-02-0.124D-01-0.345D-01 Coeff: -0.360D-01 0.302D-01 0.336D+00 0.701D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=6.55D-08 DE= 7.39D-13 OVMax= 1.63D-07 SCF Done: E(UB+HF-LYP) = -250.264307607 A.U. after 13 cycles Convg = 0.3356D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487095708590D+02 PE=-1.025329842324D+03 EE= 2.984900916276D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:46:26 2008, MaxMem= 62914560 cpu: 42.4 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:46:27 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:46:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:46:36 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.35892297D+00-3.25598710D-03 3.97353005D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256419 -0.000023674 -0.000825623 2 6 0.000211227 -0.000001967 0.000391916 3 6 -0.000304762 -0.000010139 0.000105780 4 6 -0.000075290 -0.000028838 -0.000469278 5 6 0.000994956 -0.000051270 0.000254611 6 7 -0.000906921 0.000015723 0.000205792 7 1 0.000030436 0.000006708 0.000001153 8 1 -0.000171652 -0.000011594 0.000262129 9 1 -0.000055959 0.000010614 -0.000088784 10 1 0.000025888 -0.000003094 -0.000008486 11 1 0.000015600 0.000109874 0.000056510 12 1 0.000011891 0.000248609 -0.000080704 13 1 -0.000005209 -0.000196181 0.000160396 14 1 -0.000015324 -0.000180737 -0.000101999 15 1 -0.000011301 0.000115969 0.000136589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994956 RMS 0.000280257 Leave Link 716 at Thu Jun 5 22:46:38 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000660689 RMS 0.000119867 Search for a local minimum. Step number 36 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 31 33 34 35 36 Trust test= 1.37D+00 RLast= 1.24D-01 DXMaxT set to 6.92D-01 Eigenvalues --- 0.00000 0.00027 0.00110 0.00152 0.00196 Eigenvalues --- 0.00436 0.01080 0.01520 0.01594 0.01698 Eigenvalues --- 0.01932 0.01993 0.02143 0.03931 0.05105 Eigenvalues --- 0.06461 0.08905 0.13918 0.15320 0.15969 Eigenvalues --- 0.15990 0.16014 0.16727 0.18454 0.22036 Eigenvalues --- 0.24425 0.35252 0.35351 0.35360 0.35397 Eigenvalues --- 0.35507 0.38546 0.39936 0.41018 0.44577 Eigenvalues --- 0.44898 0.45901 0.63996 0.701271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.66760702D-06. Quartic linear search produced a step of 0.62587. Iteration 1 RMS(Cart)= 0.00102886 RMS(Int)= 0.01557044 Iteration 2 RMS(Cart)= 0.00021475 RMS(Int)= 0.01519129 Iteration 3 RMS(Cart)= 0.00020669 RMS(Int)= 0.01483107 Iteration 4 RMS(Cart)= 0.00019667 RMS(Int)= 0.01448855 Iteration 5 RMS(Cart)= 0.00018742 RMS(Int)= 0.01416237 Iteration 6 RMS(Cart)= 0.00017935 RMS(Int)= 0.01385114 Iteration 7 RMS(Cart)= 0.00016973 RMS(Int)= 0.01355295 Iteration 8 RMS(Cart)= 0.00016243 RMS(Int)= 0.01326767 Iteration 9 RMS(Cart)= 0.00015561 RMS(Int)= 0.01299444 Iteration 10 RMS(Cart)= 0.00014922 RMS(Int)= 0.01273246 Iteration 11 RMS(Cart)= 0.00014324 RMS(Int)= 0.01248100 Iteration 12 RMS(Cart)= 0.00013761 RMS(Int)= 0.01223941 Iteration 13 RMS(Cart)= 0.00013232 RMS(Int)= 0.01200707 Iteration 14 RMS(Cart)= 0.00012734 RMS(Int)= 0.01178341 Iteration 15 RMS(Cart)= 0.00012263 RMS(Int)= 0.01156792 Iteration 16 RMS(Cart)= 0.00011819 RMS(Int)= 0.01136011 Iteration 17 RMS(Cart)= 0.00011399 RMS(Int)= 0.01115953 Iteration 18 RMS(Cart)= 0.00011002 RMS(Int)= 0.01096577 Iteration 19 RMS(Cart)= 0.00010625 RMS(Int)= 0.01077842 Iteration 20 RMS(Cart)= 0.00010267 RMS(Int)= 0.01059713 Iteration 21 RMS(Cart)= 0.00009927 RMS(Int)= 0.01042153 Iteration 22 RMS(Cart)= 0.00009604 RMS(Int)= 0.01025128 Iteration 23 RMS(Cart)= 0.00009296 RMS(Int)= 0.01008608 Iteration 24 RMS(Cart)= 0.00009002 RMS(Int)= 0.00992559 Iteration 25 RMS(Cart)= 0.00008722 RMS(Int)= 0.00976952 Iteration 26 RMS(Cart)= 0.00008455 RMS(Int)= 0.00961753 Iteration 27 RMS(Cart)= 0.00008199 RMS(Int)= 0.00946930 Iteration 28 RMS(Cart)= 0.00007954 RMS(Int)= 0.00932447 Iteration 29 RMS(Cart)= 0.00007719 RMS(Int)= 0.00918261 Iteration 30 RMS(Cart)= 0.00007492 RMS(Int)= 0.00904324 Iteration 31 RMS(Cart)= 0.00007273 RMS(Int)= 0.00890568 Iteration 32 RMS(Cart)= 0.00007062 RMS(Int)= 0.00876895 Iteration 33 RMS(Cart)= 0.00006752 RMS(Int)= 0.00837817 Iteration 34 RMS(Cart)= 0.00002998 RMS(Int)= 0.00827234 Iteration 35 RMS(Cart)= 0.00428277 RMS(Int)= 0.00764734 Iteration 36 RMS(Cart)= 0.00001257 RMS(Int)= 0.00754927 Iteration 37 RMS(Cart)= 0.00001234 RMS(Int)= 0.00745375 Iteration 38 RMS(Cart)= 0.00001206 RMS(Int)= 0.00736067 Iteration 39 RMS(Cart)= 0.00001176 RMS(Int)= 0.00726995 Iteration 40 RMS(Cart)= 0.00001147 RMS(Int)= 0.00718150 Iteration 41 RMS(Cart)= 0.00001119 RMS(Int)= 0.00709523 Iteration 42 RMS(Cart)= 0.00001092 RMS(Int)= 0.00701106 Iteration 43 RMS(Cart)= 0.00001066 RMS(Int)= 0.00692891 Iteration 44 RMS(Cart)= 0.00001041 RMS(Int)= 0.00684870 Iteration 45 RMS(Cart)= 0.00001017 RMS(Int)= 0.00677037 Iteration 46 RMS(Cart)= 0.00000993 RMS(Int)= 0.00669385 Iteration 47 RMS(Cart)= 0.00000971 RMS(Int)= 0.00661908 Iteration 48 RMS(Cart)= 0.00000949 RMS(Int)= 0.00654599 Iteration 49 RMS(Cart)= 0.00000928 RMS(Int)= 0.00647452 Iteration 50 RMS(Cart)= 0.00000908 RMS(Int)= 0.00640463 Iteration 51 RMS(Cart)= 0.00000888 RMS(Int)= 0.00633625 Iteration 52 RMS(Cart)= 0.00000870 RMS(Int)= 0.00626935 Iteration 53 RMS(Cart)= 0.00000851 RMS(Int)= 0.00620386 Iteration 54 RMS(Cart)= 0.00000834 RMS(Int)= 0.00613975 Iteration 55 RMS(Cart)= 0.00000816 RMS(Int)= 0.00607697 Iteration 56 RMS(Cart)= 0.00000800 RMS(Int)= 0.00601548 Iteration 57 RMS(Cart)= 0.00000784 RMS(Int)= 0.00595523 Iteration 58 RMS(Cart)= 0.00000768 RMS(Int)= 0.00589619 Iteration 59 RMS(Cart)= 0.00000753 RMS(Int)= 0.00583833 Iteration 60 RMS(Cart)= 0.00000738 RMS(Int)= 0.00578160 Iteration 61 RMS(Cart)= 0.00000724 RMS(Int)= 0.00572598 Iteration 62 RMS(Cart)= 0.00000710 RMS(Int)= 0.00567142 Iteration 63 RMS(Cart)= 0.00000697 RMS(Int)= 0.00561790 Iteration 64 RMS(Cart)= 0.00000683 RMS(Int)= 0.00556539 Iteration 65 RMS(Cart)= 0.00000671 RMS(Int)= 0.00551386 Iteration 66 RMS(Cart)= 0.00000658 RMS(Int)= 0.00546328 Iteration 67 RMS(Cart)= 0.00000646 RMS(Int)= 0.00541362 Iteration 68 RMS(Cart)= 0.00000635 RMS(Int)= 0.00536486 Iteration 69 RMS(Cart)= 0.00000623 RMS(Int)= 0.00531698 Iteration 70 RMS(Cart)= 0.00000612 RMS(Int)= 0.00526994 Iteration 71 RMS(Cart)= 0.00000602 RMS(Int)= 0.00522373 Iteration 72 RMS(Cart)= 0.00000591 RMS(Int)= 0.00517832 Iteration 73 RMS(Cart)= 0.00000581 RMS(Int)= 0.00513369 Iteration 74 RMS(Cart)= 0.00000571 RMS(Int)= 0.00508983 Iteration 75 RMS(Cart)= 0.00000561 RMS(Int)= 0.00504671 Iteration 76 RMS(Cart)= 0.00000552 RMS(Int)= 0.00500431 Iteration 77 RMS(Cart)= 0.00000543 RMS(Int)= 0.00496261 Iteration 78 RMS(Cart)= 0.00000534 RMS(Int)= 0.00492159 Iteration 79 RMS(Cart)= 0.00000525 RMS(Int)= 0.00488125 Iteration 80 RMS(Cart)= 0.00000517 RMS(Int)= 0.00484155 Iteration 81 RMS(Cart)= 0.00000508 RMS(Int)= 0.00480249 Iteration 82 RMS(Cart)= 0.00000500 RMS(Int)= 0.00476404 Iteration 83 RMS(Cart)= 0.00000492 RMS(Int)= 0.00472620 Iteration 84 RMS(Cart)= 0.00000485 RMS(Int)= 0.00468894 Iteration 85 RMS(Cart)= 0.00000477 RMS(Int)= 0.00465226 Iteration 86 RMS(Cart)= 0.00000470 RMS(Int)= 0.00461614 Iteration 87 RMS(Cart)= 0.00000463 RMS(Int)= 0.00458056 Iteration 88 RMS(Cart)= 0.00000456 RMS(Int)= 0.00454552 Iteration 89 RMS(Cart)= 0.00000449 RMS(Int)= 0.00451099 Iteration 90 RMS(Cart)= 0.00000442 RMS(Int)= 0.00447697 Iteration 91 RMS(Cart)= 0.00000436 RMS(Int)= 0.00444345 Iteration 92 RMS(Cart)= 0.00000429 RMS(Int)= 0.00441040 Iteration 93 RMS(Cart)= 0.00000423 RMS(Int)= 0.00437783 Iteration 94 RMS(Cart)= 0.00000417 RMS(Int)= 0.00434572 Iteration 95 RMS(Cart)= 0.00000411 RMS(Int)= 0.00431406 Iteration 96 RMS(Cart)= 0.00000405 RMS(Int)= 0.00428283 Iteration 97 RMS(Cart)= 0.00000399 RMS(Int)= 0.00425203 Iteration 98 RMS(Cart)= 0.00000393 RMS(Int)= 0.00422164 Iteration 99 RMS(Cart)= 0.00000388 RMS(Int)= 0.00419166 Iteration100 RMS(Cart)= 0.00000383 RMS(Int)= 0.00416207 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00101464 RMS(Int)= 0.01478752 Iteration 2 RMS(Cart)= 0.00020380 RMS(Int)= 0.01444644 Iteration 3 RMS(Cart)= 0.00019423 RMS(Int)= 0.01412197 Iteration 4 RMS(Cart)= 0.00018520 RMS(Int)= 0.01381277 Iteration 5 RMS(Cart)= 0.00017684 RMS(Int)= 0.01351771 Iteration 6 RMS(Cart)= 0.00016919 RMS(Int)= 0.01323570 Iteration 7 RMS(Cart)= 0.00016151 RMS(Int)= 0.01296612 Iteration 8 RMS(Cart)= 0.00015483 RMS(Int)= 0.01270783 Iteration 9 RMS(Cart)= 0.00014856 RMS(Int)= 0.01246010 Iteration 10 RMS(Cart)= 0.00014268 RMS(Int)= 0.01222226 Iteration 11 RMS(Cart)= 0.00013716 RMS(Int)= 0.01199370 Iteration 12 RMS(Cart)= 0.00013197 RMS(Int)= 0.01177385 Iteration 13 RMS(Cart)= 0.00012706 RMS(Int)= 0.01156219 Iteration 14 RMS(Cart)= 0.00012245 RMS(Int)= 0.01135826 Iteration 15 RMS(Cart)= 0.00011811 RMS(Int)= 0.01116161 Iteration 16 RMS(Cart)= 0.00011399 RMS(Int)= 0.01097183 Iteration 17 RMS(Cart)= 0.00011010 RMS(Int)= 0.01078857 Iteration 18 RMS(Cart)= 0.00010642 RMS(Int)= 0.01061146 Iteration 19 RMS(Cart)= 0.00010291 RMS(Int)= 0.01044019 Iteration 20 RMS(Cart)= 0.00009958 RMS(Int)= 0.01027445 Iteration 21 RMS(Cart)= 0.00009642 RMS(Int)= 0.01011397 Iteration 22 RMS(Cart)= 0.00009341 RMS(Int)= 0.00995849 Iteration 23 RMS(Cart)= 0.00009054 RMS(Int)= 0.00980776 Iteration 24 RMS(Cart)= 0.00008781 RMS(Int)= 0.00966156 Iteration 25 RMS(Cart)= 0.00008520 RMS(Int)= 0.00951966 Iteration 26 RMS(Cart)= 0.00008270 RMS(Int)= 0.00938188 Iteration 27 RMS(Cart)= 0.00008032 RMS(Int)= 0.00924801 Iteration 28 RMS(Cart)= 0.00007804 RMS(Int)= 0.00911788 Iteration 29 RMS(Cart)= 0.00007586 RMS(Int)= 0.00899132 Iteration 30 RMS(Cart)= 0.00007376 RMS(Int)= 0.00886816 Iteration 31 RMS(Cart)= 0.00007175 RMS(Int)= 0.00874827 Iteration 32 RMS(Cart)= 0.00006983 RMS(Int)= 0.00863148 Iteration 33 RMS(Cart)= 0.00006794 RMS(Int)= 0.00851764 Iteration 34 RMS(Cart)= 0.00006621 RMS(Int)= 0.00840667 Iteration 35 RMS(Cart)= 0.00006452 RMS(Int)= 0.00829842 Iteration 36 RMS(Cart)= 0.00006287 RMS(Int)= 0.00819276 Iteration 37 RMS(Cart)= 0.00006128 RMS(Int)= 0.00808956 Iteration 38 RMS(Cart)= 0.00005970 RMS(Int)= 0.00798868 Iteration 39 RMS(Cart)= 0.00005832 RMS(Int)= 0.00789008 Iteration 40 RMS(Cart)= 0.00005685 RMS(Int)= 0.00779357 Iteration 41 RMS(Cart)= 0.00005552 RMS(Int)= 0.00769910 Iteration 42 RMS(Cart)= 0.00005418 RMS(Int)= 0.00760648 Iteration 43 RMS(Cart)= 0.00005290 RMS(Int)= 0.00751559 Iteration 44 RMS(Cart)= 0.00005159 RMS(Int)= 0.00742631 Iteration 45 RMS(Cart)= 0.00005052 RMS(Int)= 0.00733850 Iteration 46 RMS(Cart)= 0.00004933 RMS(Int)= 0.00725191 Iteration 47 RMS(Cart)= 0.00004816 RMS(Int)= 0.00716627 Iteration 48 RMS(Cart)= 0.00004706 RMS(Int)= 0.00708128 Iteration 49 RMS(Cart)= 0.00004600 RMS(Int)= 0.00699641 Iteration 50 RMS(Cart)= 0.00004497 RMS(Int)= 0.00691082 Iteration 51 RMS(Cart)= 0.00004346 RMS(Int)= 0.00668453 Iteration 52 RMS(Cart)= 0.00000189 RMS(Int)= 0.00661677 Iteration 53 RMS(Cart)= 0.00000000 RMS(Int)= 0.00661677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67454 0.00024 -0.00027 0.00043 0.00012 2.67465 R2 2.51706 -0.00020 0.00035 -0.00039 0.00003 2.51710 R3 2.05181 0.00001 -0.00004 -0.00002 -0.00004 2.05177 R4 6.29901 -0.00011 -0.01461 -0.00735 -0.01211 6.28690 R5 2.66695 -0.00015 0.00023 -0.00025 0.00001 2.66696 R6 2.05061 0.00000 0.00001 0.00000 0.00001 2.05062 R7 2.66458 0.00022 -0.00010 0.00029 0.00009 2.66467 R8 2.05290 0.00000 0.00000 -0.00001 0.00001 2.05291 R9 2.67844 -0.00032 0.00026 -0.00042 -0.00004 2.67841 R10 2.05055 0.00002 -0.00001 0.00003 0.00002 2.05057 R11 2.51228 0.00066 -0.00037 0.00069 0.00017 2.51245 R12 2.05413 -0.00003 0.00008 -0.00009 -0.00001 2.05412 R13 6.49259 -0.00019 0.01886 -0.00516 0.00808 6.50067 R14 4.86172 0.00004 0.00688 -0.00170 0.00307 4.86479 R15 7.89485 0.00015 0.01847 -0.00406 0.00841 7.90326 R16 1.41402 0.00017 0.00024 0.00021 0.00021 1.41423 R17 1.40794 0.00015 0.00012 0.00015 0.00016 1.40810 A1 2.00027 -0.00005 -0.00004 -0.00017 -0.00010 2.00016 A2 2.18383 -0.00019 0.00082 -0.00080 0.00004 2.18388 A3 2.09908 0.00024 -0.00077 0.00098 0.00006 2.09914 A4 1.31768 0.00021 -0.01024 -0.00122 -0.00642 1.31126 A5 2.07545 0.00003 -0.00002 0.00005 0.00003 2.07548 A6 2.07059 -0.00013 0.00031 -0.00037 -0.00001 2.07058 A7 2.13714 0.00009 -0.00029 0.00032 -0.00001 2.13713 A8 2.11354 -0.00001 0.00011 -0.00012 -0.00001 2.11354 A9 2.08435 0.00004 -0.00014 0.00020 0.00003 2.08439 A10 2.08529 -0.00002 0.00002 -0.00009 -0.00003 2.08526 A11 2.07544 0.00014 -0.00019 0.00033 0.00007 2.07552 A12 2.13854 -0.00005 0.00010 -0.00025 -0.00008 2.13846 A13 2.06920 -0.00009 0.00009 -0.00008 0.00001 2.06921 A14 1.99993 -0.00015 0.00009 -0.00039 -0.00012 1.99980 A15 2.18019 0.00008 -0.00002 0.00034 0.00015 2.18033 A16 2.10307 0.00006 -0.00008 0.00005 -0.00003 2.10305 A17 0.09335 0.00012 -0.00043 -0.00017 -0.00032 0.09303 A18 2.30174 0.00004 0.00004 0.00030 0.00013 2.30187 A19 3.14141 0.00002 0.00052 -0.00013 0.00018 3.14159 A20 1.99578 -0.00003 0.01256 0.00287 0.00860 2.00438 A21 1.16320 -0.00001 0.01155 0.00320 0.00821 1.17141 A22 1.60676 -0.00012 -0.01507 -0.00273 -0.00993 1.59682 A23 1.59506 -0.00013 -0.01576 -0.00730 -0.01271 1.58235 A24 1.47979 -0.00010 -0.00856 -0.00342 -0.00663 1.47316 A25 1.68536 -0.00004 -0.00850 -0.00352 -0.00664 1.67872 A26 3.03999 0.00000 0.00312 0.00076 0.00210 3.04209 A27 3.14243 -0.00002 0.00541 0.00038 0.00331 3.14574 D1 -0.00040 0.00000 0.00018 -0.00005 0.00007 -0.00033 D2 3.14126 0.00000 -0.00003 0.00007 0.00003 3.14129 D3 -3.14134 -0.00002 0.00048 -0.00057 -0.00001 -3.14134 D4 0.00033 -0.00001 0.00027 -0.00045 -0.00005 0.00028 D5 1.64704 -0.00002 -0.00732 -0.01348 -0.01107 1.63597 D6 -1.57774 -0.00001 -0.00416 -0.01268 -0.00894 -1.58667 D7 0.00114 0.00000 0.00012 0.00000 0.00006 0.00120 D8 -0.26560 0.00000 0.03615 0.04611 0.04758 -0.21802 D9 -3.14108 0.00001 -0.00017 0.00049 0.00013 -3.14095 D10 2.87537 0.00001 0.03587 0.04660 0.04765 2.92302 D11 -1.47275 -0.00004 -0.00977 -0.01349 -0.01243 -1.48518 D12 -0.00007 0.00000 -0.00012 0.00000 -0.00006 -0.00013 D13 -3.14101 0.00000 -0.00011 0.00013 0.00000 -3.14101 D14 3.14145 0.00000 0.00010 -0.00013 -0.00001 3.14143 D15 0.00050 -0.00001 0.00010 0.00000 0.00005 0.00055 D16 0.00001 0.00000 -0.00021 0.00010 -0.00007 -0.00006 D17 -3.14138 0.00000 0.00016 0.00002 0.00009 -3.14129 D18 3.14096 0.00001 -0.00021 -0.00003 -0.00013 3.14083 D19 -0.00044 0.00000 0.00015 -0.00010 0.00003 -0.00040 D20 0.00051 -0.00001 0.00044 -0.00014 0.00017 0.00068 D21 3.14071 0.00001 0.00087 -0.00002 0.00044 3.14115 D22 -3.14127 0.00000 0.00010 -0.00007 0.00002 -3.14125 D23 -0.00108 0.00001 0.00052 0.00005 0.00029 -0.00079 D24 2.31696 0.00000 0.00127 -0.00240 -0.00052 2.31644 D25 -0.82366 -0.00001 0.00073 -0.00226 -0.00070 -0.82436 D26 -0.00120 0.00001 -0.00043 0.00009 -0.00018 -0.00138 D27 3.00177 -0.00001 0.00427 0.00087 0.00278 3.00456 D28 -3.14146 -0.00001 -0.00084 -0.00002 -0.00043 3.14129 D29 -0.13849 -0.00002 0.00387 0.00076 0.00253 -0.13596 D30 -0.79216 0.00000 -0.00350 -0.00200 -0.00298 -0.79514 D31 1.64661 0.00002 -0.00319 -0.01181 -0.00776 1.63885 D32 1.53438 0.00000 0.00099 -0.01096 -0.00504 1.52934 D33 -0.52846 0.00001 -0.03229 -0.04689 -0.04573 -0.57419 D34 2.20886 -0.00001 0.00991 0.00037 0.00572 2.21458 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.030818 0.001800 NO RMS Displacement 0.005750 0.001200 NO Predicted change in Energy=-2.855823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:46:39 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041238 0.061338 -0.274925 2 6 0 0.043367 0.071731 1.137871 3 6 0 1.315741 0.014179 1.745741 4 6 0 2.491210 -0.053000 0.969795 5 6 0 2.380133 -0.062292 -0.443167 6 7 0 1.133031 -0.003665 -0.900276 7 1 0 1.390297 0.021116 2.829512 8 1 0 -0.963877 0.101947 -0.845838 9 1 0 -0.875063 0.123752 1.713471 10 1 0 3.480813 -0.098353 1.412632 11 1 0 3.218759 -0.111257 -1.132994 12 1 0 0.928258 0.299364 -3.448501 13 1 0 0.874232 -0.441310 -3.540976 14 1 0 4.820041 -0.207762 -2.863772 15 1 0 5.161249 0.307594 -2.447584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415365 0.000000 3 C 2.434483 1.411295 0.000000 4 C 2.824127 2.456775 1.410083 0.000000 5 C 2.430356 2.824557 2.435179 1.417352 0.000000 6 N 1.331989 2.312379 2.652378 2.311764 1.329531 7 H 3.418835 2.162968 1.086354 2.162417 3.420111 8 H 1.085750 2.224984 3.452628 3.906170 3.372169 9 H 2.157053 1.085142 2.193779 3.451969 3.909220 10 H 3.908732 3.452601 2.193436 1.085114 2.157958 11 H 3.375448 3.908123 3.453162 2.225858 1.086992 12 H 3.326885 4.676501 5.216477 4.699822 3.357197 13 H 3.428969 4.779661 5.324638 4.807542 3.465229 14 H 5.514216 6.237618 5.794565 4.488167 3.440006 15 H 5.643311 6.253306 5.697193 4.351738 3.448059 6 7 8 9 10 6 N 0.000000 7 H 3.738732 0.000000 8 H 2.100271 4.365417 0.000000 9 H 3.298537 2.527436 2.560942 0.000000 10 H 3.297058 2.528256 4.989596 4.371897 0.000000 11 H 2.101427 4.366033 4.197899 4.991689 2.559111 12 H 2.574337 6.301139 3.223818 5.470718 5.504937 13 H 2.689201 6.408063 3.307196 5.566735 5.608039 14 H 4.182227 6.650489 6.133652 7.314045 4.482536 15 H 4.326383 6.492295 6.334434 7.333842 4.229648 11 12 13 14 15 11 H 0.000000 12 H 3.282770 0.000000 13 H 3.376998 0.748378 0.000000 14 H 2.359875 3.968006 4.010307 0.000000 15 H 2.382615 4.349727 4.487190 0.745135 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8792091 3.4973993 2.0457739 Leave Link 202 at Thu Jun 5 22:46:41 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.8644302917 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:46:42 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:46:44 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:46:45 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.311197047270 Leave Link 401 at Thu Jun 5 22:46:47 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264294473182 DIIS: error= 1.82D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264294473182 IErMin= 1 ErrMin= 1.82D-04 ErrMax= 1.82D-04 EMaxC= 1.00D-01 BMatC= 8.27D-06 BMatP= 8.27D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.50D-05 MaxDP=4.22D-04 OVMax= 6.59D-04 Cycle 2 Pass 0 IDiag 1: E= -250.264299301682 Delta-E= -0.000004828500 Rises=F Damp=F DIIS: error= 2.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264299301682 IErMin= 2 ErrMin= 2.55D-05 ErrMax= 2.55D-05 EMaxC= 1.00D-01 BMatC= 1.29D-07 BMatP= 8.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.619D-01 0.106D+01 Coeff: -0.619D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.11D-06 MaxDP=8.18D-05 DE=-4.83D-06 OVMax= 1.36D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -250.264310830805 Delta-E= -0.000011529123 Rises=F Damp=F DIIS: error= 3.03D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264310830805 IErMin= 1 ErrMin= 3.03D-05 ErrMax= 3.03D-05 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 2.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.11D-06 MaxDP=8.18D-05 DE=-1.15D-05 OVMax= 2.52D-04 Cycle 4 Pass 1 IDiag 1: E= -250.264310757211 Delta-E= 0.000000073594 Rises=F Damp=F DIIS: error= 6.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -250.264310830805 IErMin= 1 ErrMin= 3.03D-05 ErrMax= 6.34D-05 EMaxC= 1.00D-01 BMatC= 5.72D-07 BMatP= 2.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.627D+00 0.373D+00 Coeff: 0.627D+00 0.373D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.04D-06 MaxDP=1.24D-04 DE= 7.36D-08 OVMax= 1.78D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264310919146 Delta-E= -0.000000161935 Rises=F Damp=F DIIS: error= 9.42D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264310919146 IErMin= 3 ErrMin= 9.42D-06 ErrMax= 9.42D-06 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 2.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-02 0.131D+00 0.878D+00 Coeff: -0.882D-02 0.131D+00 0.878D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=1.65D-05 DE=-1.62D-07 OVMax= 4.94D-05 Cycle 6 Pass 1 IDiag 1: E= -250.264310923437 Delta-E= -0.000000004291 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264310923437 IErMin= 4 ErrMin= 4.50D-06 ErrMax= 4.50D-06 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 1.50D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-01 0.679D-01 0.520D+00 0.434D+00 Coeff: -0.225D-01 0.679D-01 0.520D+00 0.434D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.65D-07 MaxDP=8.93D-06 DE=-4.29D-09 OVMax= 1.67D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264310924260 Delta-E= -0.000000000823 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264310924260 IErMin= 5 ErrMin= 1.26D-06 ErrMax= 1.26D-06 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 2.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-01 0.121D-01 0.106D+00 0.207D+00 0.685D+00 Coeff: -0.103D-01 0.121D-01 0.106D+00 0.207D+00 0.685D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=6.61D-06 DE=-8.23D-10 OVMax= 1.62D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264310924412 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 8.40D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264310924412 IErMin= 6 ErrMin= 8.40D-07 ErrMax= 8.40D-07 EMaxC= 1.00D-01 BMatC= 5.99D-11 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03-0.807D-02-0.575D-01 0.141D-01 0.363D+00 0.689D+00 Coeff: -0.173D-03-0.807D-02-0.575D-01 0.141D-01 0.363D+00 0.689D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=5.33D-06 DE=-1.52D-10 OVMax= 1.30D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264310924481 Delta-E= -0.000000000069 Rises=F Damp=F DIIS: error= 5.23D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264310924481 IErMin= 7 ErrMin= 5.23D-07 ErrMax= 5.23D-07 EMaxC= 1.00D-01 BMatC= 2.08D-11 BMatP= 5.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.586D-02-0.133D-01-0.104D+00-0.118D+00-0.176D+00 0.430D+00 Coeff-Com: 0.975D+00 Coeff: 0.586D-02-0.133D-01-0.104D+00-0.118D+00-0.176D+00 0.430D+00 Coeff: 0.975D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=6.69D-06 DE=-6.95D-11 OVMax= 1.63D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264310924522 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264310924522 IErMin= 8 ErrMin= 1.15D-07 ErrMax= 1.15D-07 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 2.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-02-0.319D-02-0.244D-01-0.355D-01-0.978D-01 0.419D-01 Coeff-Com: 0.312D+00 0.805D+00 Coeff: 0.186D-02-0.319D-02-0.244D-01-0.355D-01-0.978D-01 0.419D-01 Coeff: 0.312D+00 0.805D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.24D-08 MaxDP=1.39D-06 DE=-4.02D-11 OVMax= 3.43D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264310924525 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.08D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264310924525 IErMin= 9 ErrMin= 3.08D-08 ErrMax= 3.08D-08 EMaxC= 1.00D-01 BMatC= 1.73D-13 BMatP= 1.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.636D-03 0.154D-02 0.129D-01 0.131D-01 0.787D-02-0.739D-01 Coeff-Com: -0.917D-01 0.208D+00 0.922D+00 Coeff: -0.636D-03 0.154D-02 0.129D-01 0.131D-01 0.787D-02-0.739D-01 Coeff: -0.917D-01 0.208D+00 0.922D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=4.39D-07 DE=-3.13D-12 OVMax= 1.11D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264310924525 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 9.04D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.264310924525 IErMin=10 ErrMin= 9.04D-09 ErrMax= 9.04D-09 EMaxC= 1.00D-01 BMatC= 1.93D-14 BMatP= 1.73D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-03 0.718D-03 0.592D-02 0.645D-02 0.816D-02-0.293D-01 Coeff-Com: -0.495D-01 0.358D-01 0.335D+00 0.687D+00 Coeff: -0.320D-03 0.718D-03 0.592D-02 0.645D-02 0.816D-02-0.293D-01 Coeff: -0.495D-01 0.358D-01 0.335D+00 0.687D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.02D-09 MaxDP=4.10D-08 DE= 1.14D-13 OVMax= 1.07D-07 SCF Done: E(UB+HF-LYP) = -250.264310925 A.U. after 12 cycles Convg = 0.2022D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487089660698D+02 PE=-1.025327252813D+03 EE= 2.984895455275D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:47:09 2008, MaxMem= 62914560 cpu: 40.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:47:11 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:47:12 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:47:18 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.36062604D+00-2.36254444D-03 3.94415286D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318081 -0.000034051 -0.000742743 2 6 0.000203599 0.000004982 0.000359514 3 6 -0.000295056 -0.000009225 0.000081326 4 6 -0.000071463 -0.000030643 -0.000449823 5 6 0.000899562 -0.000053847 0.000255778 6 7 -0.000889759 0.000006691 0.000187060 7 1 0.000028015 0.000007091 -0.000004766 8 1 -0.000173139 -0.000008847 0.000256851 9 1 -0.000051876 0.000011976 -0.000088778 10 1 0.000022283 -0.000002938 -0.000011177 11 1 0.000020482 0.000118617 0.000053874 12 1 0.000019949 0.000182863 -0.000090496 13 1 0.000000255 -0.000130111 0.000152473 14 1 0.000002643 -0.000138479 -0.000057772 15 1 -0.000033576 0.000075920 0.000098679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899562 RMS 0.000261538 Leave Link 716 at Thu Jun 5 22:47:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000599285 RMS 0.000110912 Search for a local minimum. Step number 37 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 31 33 34 35 36 37 Trust test= 1.16D+00 RLast= 8.92D-02 DXMaxT set to 6.92D-01 Eigenvalues --- 0.00004 0.00025 0.00113 0.00150 0.00176 Eigenvalues --- 0.00407 0.01083 0.01520 0.01588 0.01692 Eigenvalues --- 0.01920 0.01993 0.02143 0.03672 0.05045 Eigenvalues --- 0.06451 0.09085 0.13797 0.15253 0.15845 Eigenvalues --- 0.15971 0.16014 0.16202 0.17721 0.21695 Eigenvalues --- 0.24090 0.35251 0.35348 0.35357 0.35392 Eigenvalues --- 0.35510 0.38532 0.39305 0.40629 0.43087 Eigenvalues --- 0.44640 0.46075 0.59714 0.66268 999.90301 Eigenvalues --- 999.92550 999.99469 999.99772 999.99856 999.99932 Eigenvalues --- 999.99955 999.99957 999.99967 999.99974 999.99976 Eigenvalues --- 999.99981 999.99985 999.99990 999.99990 999.99992 Eigenvalues --- 999.99992 999.99994 999.99996 999.99998 999.99999 Eigenvalues --- 1000.000001000.000031000.000031000.000071000.00010 Eigenvalues --- 1000.000141000.000161000.000211000.000241000.00029 Eigenvalues --- 1000.000451000.000611000.000881000.001101000.00232 Eigenvalues --- 1000.002881000.054011000.08023 RFO step: Lambda=-4.44021790D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01035595 RMS(Int)= 0.00201270 Iteration 2 RMS(Cart)= 0.00178121 RMS(Int)= 0.00153514 Iteration 3 RMS(Cart)= 0.00010893 RMS(Int)= 0.00022774 Iteration 4 RMS(Cart)= 0.00005672 RMS(Int)= 0.00003672 Iteration 5 RMS(Cart)= 0.00001525 RMS(Int)= 0.00003324 Iteration 6 RMS(Cart)= 0.00000067 RMS(Int)= 0.00003324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67465 0.00019 0.00023 0.00044 0.00067 2.67532 R2 2.51710 -0.00023 0.00007 -0.00061 -0.00050 2.51660 R3 2.05177 0.00001 -0.00008 0.00000 -0.00008 2.05169 R4 6.28690 -0.00009 -0.02422 -0.00433 -0.02862 6.25828 R5 2.66696 -0.00016 0.00002 -0.00044 -0.00042 2.66654 R6 2.05062 0.00000 0.00002 -0.00001 0.00001 2.05064 R7 2.66467 0.00019 0.00017 0.00035 0.00052 2.66519 R8 2.05291 0.00000 0.00002 -0.00005 -0.00003 2.05289 R9 2.67841 -0.00032 -0.00007 -0.00065 -0.00072 2.67768 R10 2.05057 0.00002 0.00003 0.00003 0.00006 2.05063 R11 2.51245 0.00060 0.00034 0.00085 0.00119 2.51364 R12 2.05412 -0.00002 -0.00002 -0.00011 -0.00013 2.05399 R13 6.50067 -0.00018 0.01616 -0.00975 0.00641 6.50708 R14 4.86479 0.00004 0.00614 -0.00286 0.00335 4.86814 R15 7.90326 0.00014 0.01682 -0.00773 0.00908 7.91235 R16 1.41423 0.00011 0.00041 0.00023 0.00064 1.41487 R17 1.40810 0.00009 0.00032 0.00008 0.00040 1.40851 A1 2.00016 -0.00003 -0.00021 -0.00013 -0.00032 1.99984 A2 2.18388 -0.00019 0.00009 -0.00121 -0.00112 2.18276 A3 2.09914 0.00022 0.00012 0.00134 0.00144 2.10059 A4 1.31126 0.00021 -0.01284 0.00101 -0.01181 1.29945 A5 2.07548 0.00003 0.00006 0.00002 0.00008 2.07555 A6 2.07058 -0.00012 -0.00003 -0.00053 -0.00057 2.07001 A7 2.13713 0.00009 -0.00003 0.00052 0.00049 2.13762 A8 2.11354 -0.00002 -0.00001 -0.00014 -0.00015 2.11339 A9 2.08439 0.00004 0.00007 0.00024 0.00031 2.08470 A10 2.08526 -0.00002 -0.00006 -0.00010 -0.00016 2.08510 A11 2.07552 0.00012 0.00014 0.00041 0.00056 2.07608 A12 2.13846 -0.00004 -0.00017 -0.00027 -0.00044 2.13801 A13 2.06921 -0.00008 0.00002 -0.00014 -0.00012 2.06909 A14 1.99980 -0.00013 -0.00024 -0.00048 -0.00071 1.99909 A15 2.18033 0.00006 0.00030 0.00038 0.00067 2.18100 A16 2.10305 0.00006 -0.00005 0.00010 0.00004 2.10309 A17 0.09303 0.00011 -0.00065 -0.00046 -0.00110 0.09193 A18 2.30187 0.00002 0.00027 0.00031 0.00055 2.30242 A19 3.14159 0.00000 0.00037 -0.00058 -0.00023 3.14136 A20 2.00438 -0.00005 0.01720 0.00034 0.01747 2.02186 A21 1.17141 -0.00002 0.01642 0.00123 0.01761 1.18902 A22 1.59682 -0.00011 -0.01986 -0.00058 -0.02034 1.57649 A23 1.58235 -0.00012 -0.02542 -0.00578 -0.03125 1.55110 A24 1.47316 -0.00009 -0.01327 -0.00251 -0.01579 1.45736 A25 1.67872 -0.00003 -0.01328 -0.00278 -0.01607 1.66265 A26 3.04209 -0.00001 0.00419 -0.00002 0.00421 3.04629 A27 3.14574 -0.00002 0.00663 -0.00036 0.00630 3.15205 D1 -0.00033 0.00000 0.00014 -0.00019 -0.00003 -0.00037 D2 3.14129 0.00000 0.00005 -0.00008 0.00001 3.14130 D3 -3.14134 -0.00002 -0.00001 -0.00082 -0.00082 3.14102 D4 0.00028 -0.00001 -0.00010 -0.00071 -0.00078 -0.00050 D5 1.63597 -0.00002 -0.02213 -0.01402 -0.03622 1.59975 D6 -1.58667 -0.00001 -0.01787 -0.01406 -0.03202 -1.61869 D7 0.00120 -0.00001 0.00011 -0.00001 0.00009 0.00129 D8 -0.21802 0.00000 0.09516 -0.05100 0.04417 -0.17385 D9 -3.14095 0.00001 0.00026 0.00058 0.00083 -3.14011 D10 2.92302 0.00001 0.09530 -0.05041 0.04491 2.96793 D11 -1.48518 -0.00003 -0.02486 -0.01350 -0.03835 -1.52353 D12 -0.00013 0.00001 -0.00012 0.00016 0.00003 -0.00009 D13 -3.14101 0.00000 0.00000 -0.00004 -0.00004 -3.14105 D14 3.14143 0.00000 -0.00003 0.00005 -0.00001 3.14143 D15 0.00055 -0.00001 0.00009 -0.00016 -0.00008 0.00046 D16 -0.00006 0.00000 -0.00014 0.00006 -0.00007 -0.00013 D17 -3.14129 0.00000 0.00018 -0.00019 -0.00001 -3.14130 D18 3.14083 0.00001 -0.00025 0.00027 0.00001 3.14083 D19 -0.00040 0.00000 0.00006 0.00001 0.00007 -0.00034 D20 0.00068 -0.00001 0.00034 -0.00024 0.00010 0.00078 D21 3.14115 0.00000 0.00088 -0.00021 0.00065 -3.14139 D22 -3.14125 0.00000 0.00004 0.00001 0.00004 -3.14121 D23 -0.00079 0.00001 0.00057 0.00004 0.00059 -0.00020 D24 2.31644 -0.00001 -0.00104 -0.00364 -0.00467 2.31177 D25 -0.82436 -0.00001 -0.00139 -0.00322 -0.00459 -0.82895 D26 -0.00138 0.00001 -0.00036 0.00023 -0.00012 -0.00150 D27 3.00456 -0.00001 0.00557 -0.00016 0.00544 3.01000 D28 3.14129 0.00000 -0.00087 0.00020 -0.00064 3.14065 D29 -0.13596 -0.00002 0.00506 -0.00019 0.00492 -0.13104 D30 -0.79514 0.00001 -0.00596 -0.00235 -0.00829 -0.80343 D31 1.63885 0.00002 -0.01552 -0.01271 -0.02812 1.61073 D32 1.52934 0.00000 -0.01007 -0.01275 -0.02276 1.50659 D33 -0.57419 0.00001 -0.09145 0.04898 -0.04244 -0.61663 D34 2.21458 -0.00002 0.01144 -0.00225 0.00912 2.22370 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.065599 0.001800 NO RMS Displacement 0.011340 0.001200 NO Predicted change in Energy=-5.217021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:47:21 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036794 0.065341 -0.280825 2 6 0 0.045096 0.072660 1.132503 3 6 0 1.315961 0.012165 1.742721 4 6 0 2.493024 -0.054908 0.968680 5 6 0 2.385398 -0.061167 -0.444182 6 7 0 1.138573 0.000147 -0.903525 7 1 0 1.388673 0.016755 2.826616 8 1 0 -0.958906 0.107677 -0.852381 9 1 0 -0.874715 0.124661 1.705908 10 1 0 3.481570 -0.102479 1.413720 11 1 0 3.225092 -0.110332 -1.132586 12 1 0 0.893544 0.296167 -3.450811 13 1 0 0.860298 -0.448671 -3.519256 14 1 0 4.834469 -0.204672 -2.860472 15 1 0 5.165669 0.310040 -2.435121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415718 0.000000 3 C 2.434648 1.411071 0.000000 4 C 2.824129 2.456717 1.410360 0.000000 5 C 2.430988 2.825041 2.435491 1.416969 0.000000 6 N 1.331725 2.312220 2.652212 2.311432 1.330161 7 H 3.419138 2.162947 1.086341 2.162556 3.420182 8 H 1.085706 2.224637 3.452346 3.906215 3.373352 9 H 2.157022 1.085150 2.193871 3.452161 3.909700 10 H 3.908776 3.452406 2.193456 1.085148 2.157568 11 H 3.375834 3.908515 3.453575 2.225829 1.086924 12 H 3.311740 4.666540 5.218416 4.713119 3.375372 13 H 3.399473 4.751337 5.301736 4.791911 3.454298 14 H 5.518758 6.241703 5.797958 4.490791 3.443400 15 H 5.636177 6.245363 5.688879 4.343050 3.439701 6 7 8 9 10 6 N 0.000000 7 H 3.738552 0.000000 8 H 2.100856 4.365135 0.000000 9 H 3.298177 2.527955 2.559730 0.000000 10 H 3.296936 2.527984 4.989710 4.371977 0.000000 11 H 2.101960 4.366219 4.199033 4.992063 2.559203 12 H 2.576109 6.303119 3.196708 5.454165 5.524533 13 H 2.668507 6.384817 3.275859 5.535461 5.596890 14 H 4.187033 6.653233 6.139478 7.318134 4.484362 15 H 4.319644 6.483640 6.329015 7.325895 4.221368 11 12 13 14 15 11 H 0.000000 12 H 3.312932 0.000000 13 H 3.376820 0.748715 0.000000 14 H 2.363173 4.016246 4.035786 0.000000 15 H 2.374689 4.391226 4.504133 0.745349 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8691499 3.5064268 2.0472187 Leave Link 202 at Thu Jun 5 22:47:23 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.8869680716 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:47:28 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:47:30 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:47:31 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.311226231595 Leave Link 401 at Thu Jun 5 22:47:33 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264286120433 DIIS: error= 3.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264286120433 IErMin= 1 ErrMin= 3.04D-04 ErrMax= 3.04D-04 EMaxC= 1.00D-01 BMatC= 3.00D-05 BMatP= 3.00D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.58D-05 MaxDP=8.02D-04 OVMax= 1.46D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264304339897 Delta-E= -0.000018219464 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264304339897 IErMin= 2 ErrMin= 6.20D-05 ErrMax= 6.20D-05 EMaxC= 1.00D-01 BMatC= 6.37D-07 BMatP= 3.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-01 0.105D+01 Coeff: -0.498D-01 0.105D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.51D-05 MaxDP=2.46D-04 DE=-1.82D-05 OVMax= 2.92D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264304415921 Delta-E= -0.000000076024 Rises=F Damp=F DIIS: error= 7.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264304415921 IErMin= 2 ErrMin= 6.20D-05 ErrMax= 7.07D-05 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 6.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.457D-01 0.628D+00 0.417D+00 Coeff: -0.457D-01 0.628D+00 0.417D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=2.20D-04 DE=-7.60D-08 OVMax= 2.50D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -250.264317171073 Delta-E= -0.000012755152 Rises=F Damp=F DIIS: error= 2.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264317171073 IErMin= 1 ErrMin= 2.32D-05 ErrMax= 2.32D-05 EMaxC= 1.00D-01 BMatC= 1.66D-07 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.42D-06 MaxDP=2.20D-04 DE=-1.28D-05 OVMax= 2.56D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264317141898 Delta-E= 0.000000029176 Rises=F Damp=F DIIS: error= 4.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -250.264317171073 IErMin= 1 ErrMin= 2.32D-05 ErrMax= 4.61D-05 EMaxC= 1.00D-01 BMatC= 3.94D-07 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D+00 0.374D+00 Coeff: 0.626D+00 0.374D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.91D-06 MaxDP=1.19D-04 DE= 2.92D-08 OVMax= 1.52D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264317249595 Delta-E= -0.000000107697 Rises=F Damp=F DIIS: error= 9.10D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264317249595 IErMin= 3 ErrMin= 9.10D-06 ErrMax= 9.10D-06 EMaxC= 1.00D-01 BMatC= 1.34D-08 BMatP= 1.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-01 0.144D+00 0.877D+00 Coeff: -0.208D-01 0.144D+00 0.877D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=2.54D-05 DE=-1.08D-07 OVMax= 6.73D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264317254798 Delta-E= -0.000000005203 Rises=F Damp=F DIIS: error= 2.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264317254798 IErMin= 4 ErrMin= 2.43D-06 ErrMax= 2.43D-06 EMaxC= 1.00D-01 BMatC= 6.16D-10 BMatP= 1.34D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-01 0.387D-01 0.309D+00 0.674D+00 Coeff: -0.222D-01 0.387D-01 0.309D+00 0.674D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.41D-07 MaxDP=1.14D-05 DE=-5.20D-09 OVMax= 2.81D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264317255261 Delta-E= -0.000000000463 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264317255261 IErMin= 5 ErrMin= 1.66D-06 ErrMax= 1.66D-06 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 6.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.860D-02-0.702D-02 0.182D-02 0.413D+00 0.601D+00 Coeff: -0.860D-02-0.702D-02 0.182D-02 0.413D+00 0.601D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.17D-07 MaxDP=9.13D-06 DE=-4.63D-10 OVMax= 2.24D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264317255543 Delta-E= -0.000000000282 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264317255543 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 7.70D-11 BMatP= 3.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.721D-02-0.246D-01-0.168D+00-0.155D+00 0.304D+00 0.104D+01 Coeff: 0.721D-02-0.246D-01-0.168D+00-0.155D+00 0.304D+00 0.104D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.81D-07 MaxDP=1.27D-05 DE=-2.82D-10 OVMax= 3.08D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264317255709 Delta-E= -0.000000000167 Rises=F Damp=F DIIS: error= 3.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264317255709 IErMin= 7 ErrMin= 3.29D-07 ErrMax= 3.29D-07 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 7.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.572D-02-0.119D-01-0.923D-01-0.168D+00 0.554D-01 0.563D+00 Coeff-Com: 0.648D+00 Coeff: 0.572D-02-0.119D-01-0.923D-01-0.168D+00 0.554D-01 0.563D+00 Coeff: 0.648D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=3.91D-06 DE=-1.67D-10 OVMax= 9.60D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264317255724 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 1.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264317255724 IErMin= 8 ErrMin= 1.02D-07 ErrMax= 1.02D-07 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 1.94D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-02-0.217D-02-0.221D-01-0.616D-01-0.146D-01 0.123D+00 Coeff-Com: 0.318D+00 0.658D+00 Coeff: 0.181D-02-0.217D-02-0.221D-01-0.616D-01-0.146D-01 0.123D+00 Coeff: 0.318D+00 0.658D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=1.06D-06 DE=-1.51D-11 OVMax= 2.65D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264317255728 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.99D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264317255728 IErMin= 9 ErrMin= 3.99D-08 ErrMax= 3.99D-08 EMaxC= 1.00D-01 BMatC= 3.67D-13 BMatP= 2.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.905D-03 0.245D-02 0.167D-01 0.230D-01-0.179D-01-0.106D+00 Coeff-Com: -0.612D-01 0.239D+00 0.905D+00 Coeff: -0.905D-03 0.245D-02 0.167D-01 0.230D-01-0.179D-01-0.106D+00 Coeff: -0.612D-01 0.239D+00 0.905D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.49D-08 MaxDP=4.48D-07 DE=-3.87D-12 OVMax= 1.15D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264317255726 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.44D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.264317255728 IErMin=10 ErrMin= 1.44D-08 ErrMax= 1.44D-08 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 3.67D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.195D-03 0.178D-02 0.464D-02-0.123D-03-0.102D-01 Coeff-Com: -0.197D-01-0.413D-01 0.231D-01 0.104D+01 Coeff: -0.133D-03 0.195D-03 0.178D-02 0.464D-02-0.123D-03-0.102D-01 Coeff: -0.197D-01-0.413D-01 0.231D-01 0.104D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.84D-09 MaxDP=6.50D-08 DE= 2.16D-12 OVMax= 1.75D-07 SCF Done: E(UB+HF-LYP) = -250.264317256 A.U. after 13 cycles Convg = 0.2836D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487078503853D+02 PE=-1.025374158397D+03 EE= 2.985150226847D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:47:56 2008, MaxMem= 62914560 cpu: 42.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:47:57 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:47:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:48:06 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.36434575D+00-4.27435904D-04 3.84789611D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342235 -0.000078202 -0.000263496 2 6 0.000068682 0.000024892 0.000171748 3 6 -0.000132491 0.000006702 0.000000766 4 6 -0.000005261 -0.000026366 -0.000181682 5 6 0.000280079 -0.000052967 0.000123994 6 7 -0.000503197 -0.000026041 -0.000004282 7 1 0.000014730 0.000000600 -0.000002254 8 1 -0.000101614 0.000012186 0.000136509 9 1 -0.000018887 0.000007820 -0.000042769 10 1 0.000005676 -0.000004282 -0.000005633 11 1 0.000026456 0.000140896 0.000027249 12 1 0.000043666 -0.000020158 -0.000120883 13 1 0.000000575 0.000072069 0.000122131 14 1 0.000057213 -0.000032988 0.000044705 15 1 -0.000077862 -0.000024161 -0.000006102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000503197 RMS 0.000127575 Leave Link 716 at Thu Jun 5 22:48:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000225121 RMS 0.000056599 Search for a local minimum. Step number 38 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 31 33 34 35 36 37 38 Trust test= 1.21D+00 RLast= 1.22D-01 DXMaxT set to 6.92D-01 Eigenvalues --- 0.00000 0.00024 0.00118 0.00148 0.00171 Eigenvalues --- 0.00396 0.01081 0.01521 0.01579 0.01689 Eigenvalues --- 0.01909 0.01993 0.02141 0.03317 0.04990 Eigenvalues --- 0.06420 0.09246 0.13655 0.14522 0.15371 Eigenvalues --- 0.15976 0.16014 0.16067 0.17746 0.21549 Eigenvalues --- 0.24042 0.35251 0.35339 0.35355 0.35390 Eigenvalues --- 0.35516 0.38483 0.38747 0.40835 0.42395 Eigenvalues --- 0.44671 0.46203 0.56454 0.675271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.77072665D-06. Quartic linear search produced a step of 0.30162. Iteration 1 RMS(Cart)= 0.00251545 RMS(Int)= 0.00833602 Iteration 2 RMS(Cart)= 0.00004032 RMS(Int)= 0.00030573 Iteration 3 RMS(Cart)= 0.00001206 RMS(Int)= 0.00001672 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67532 0.00008 0.00020 0.00031 0.00051 2.67583 R2 2.51660 -0.00023 -0.00015 -0.00042 -0.00056 2.51603 R3 2.05169 0.00002 -0.00003 0.00002 0.00000 2.05169 R4 6.25828 0.00002 -0.00863 0.00561 -0.00305 6.25523 R5 2.66654 -0.00011 -0.00013 -0.00023 -0.00035 2.66619 R6 2.05064 -0.00001 0.00000 -0.00001 0.00000 2.05063 R7 2.66519 0.00005 0.00016 0.00016 0.00033 2.66552 R8 2.05289 0.00000 -0.00001 0.00000 -0.00001 2.05288 R9 2.67768 -0.00014 -0.00022 -0.00029 -0.00051 2.67717 R10 2.05063 0.00000 0.00002 0.00002 0.00004 2.05067 R11 2.51364 0.00022 0.00036 0.00041 0.00077 2.51441 R12 2.05399 0.00000 -0.00004 -0.00005 -0.00009 2.05390 R13 6.50708 -0.00009 0.00193 -0.00835 -0.00640 6.50069 R14 4.86814 -0.00001 0.00101 -0.00108 -0.00004 4.86809 R15 7.91235 0.00006 0.00274 -0.00641 -0.00369 7.90866 R16 1.41487 -0.00008 0.00019 -0.00013 0.00006 1.41493 R17 1.40851 -0.00005 0.00012 -0.00008 0.00005 1.40855 A1 1.99984 0.00005 -0.00010 0.00002 -0.00008 1.99976 A2 2.18276 -0.00013 -0.00034 -0.00078 -0.00111 2.18165 A3 2.10059 0.00008 0.00044 0.00075 0.00119 2.10178 A4 1.29945 0.00013 -0.00356 0.00369 0.00013 1.29958 A5 2.07555 0.00000 0.00002 -0.00001 0.00001 2.07557 A6 2.07001 -0.00005 -0.00017 -0.00028 -0.00046 2.06955 A7 2.13762 0.00005 0.00015 0.00029 0.00044 2.13806 A8 2.11339 -0.00002 -0.00005 -0.00010 -0.00014 2.11325 A9 2.08470 0.00003 0.00009 0.00015 0.00025 2.08494 A10 2.08510 0.00000 -0.00005 -0.00006 -0.00011 2.08499 A11 2.07608 0.00003 0.00017 0.00018 0.00035 2.07643 A12 2.13801 -0.00001 -0.00013 -0.00013 -0.00026 2.13775 A13 2.06909 -0.00002 -0.00004 -0.00005 -0.00009 2.06900 A14 1.99909 0.00000 -0.00022 -0.00014 -0.00036 1.99873 A15 2.18100 -0.00002 0.00020 0.00007 0.00028 2.18128 A16 2.10309 0.00002 0.00001 0.00007 0.00008 2.10317 A17 0.09193 0.00002 -0.00033 -0.00063 -0.00095 0.09098 A18 2.30242 -0.00006 0.00017 0.00004 0.00021 2.30263 A19 3.14136 -0.00008 -0.00007 -0.00087 -0.00093 3.14042 A20 2.02186 -0.00005 0.00527 -0.00404 0.00121 2.02307 A21 1.18902 -0.00002 0.00531 -0.00297 0.00231 1.19133 A22 1.57649 -0.00007 -0.00613 0.00368 -0.00242 1.57406 A23 1.55110 -0.00008 -0.00943 0.00119 -0.00826 1.54284 A24 1.45736 -0.00005 -0.00476 0.00118 -0.00358 1.45378 A25 1.66265 -0.00003 -0.00485 0.00064 -0.00420 1.65845 A26 3.04629 -0.00002 0.00127 -0.00125 0.00003 3.04632 A27 3.15205 -0.00001 0.00190 -0.00074 0.00119 3.15324 D1 -0.00037 0.00000 -0.00001 -0.00013 -0.00012 -0.00049 D2 3.14130 0.00000 0.00000 -0.00007 -0.00004 3.14126 D3 3.14102 -0.00001 -0.00025 -0.00034 -0.00059 3.14043 D4 -0.00050 0.00000 -0.00024 -0.00028 -0.00051 -0.00101 D5 1.59975 -0.00001 -0.01092 -0.00490 -0.01585 1.58390 D6 -1.61869 -0.00002 -0.00966 -0.00610 -0.01579 -1.63448 D7 0.00129 -0.00001 0.00003 -0.00004 -0.00006 0.00123 D8 -0.17385 0.00000 0.01332 -0.06697 -0.05365 -0.22751 D9 -3.14011 -0.00001 0.00025 0.00016 0.00039 -3.13973 D10 2.96793 0.00001 0.01355 -0.06677 -0.05321 2.91472 D11 -1.52353 -0.00002 -0.01157 -0.00415 -0.01572 -1.53925 D12 -0.00009 0.00001 0.00001 0.00009 0.00011 0.00002 D13 -3.14105 0.00000 -0.00001 0.00005 0.00003 -3.14102 D14 3.14143 0.00000 0.00000 0.00003 0.00003 3.14146 D15 0.00046 0.00000 -0.00002 -0.00001 -0.00005 0.00042 D16 -0.00013 0.00000 -0.00002 0.00010 0.00006 -0.00007 D17 -3.14130 -0.00001 0.00000 -0.00008 -0.00010 -3.14140 D18 3.14083 0.00000 0.00000 0.00014 0.00014 3.14097 D19 -0.00034 0.00000 0.00002 -0.00004 -0.00002 -0.00036 D20 0.00078 -0.00001 0.00003 -0.00024 -0.00021 0.00057 D21 -3.14139 -0.00001 0.00019 -0.00033 -0.00017 -3.14156 D22 -3.14121 0.00000 0.00001 -0.00007 -0.00006 -3.14127 D23 -0.00020 -0.00001 0.00018 -0.00016 -0.00002 -0.00022 D24 2.31177 -0.00002 -0.00141 -0.00358 -0.00502 2.30675 D25 -0.82895 -0.00001 -0.00139 -0.00315 -0.00453 -0.83348 D26 -0.00150 0.00002 -0.00004 0.00023 0.00023 -0.00127 D27 3.01000 -0.00003 0.00164 -0.00167 -0.00003 3.00997 D28 3.14065 0.00002 -0.00019 0.00032 0.00019 3.14084 D29 -0.13104 -0.00003 0.00149 -0.00158 -0.00007 -0.13111 D30 -0.80343 0.00002 -0.00250 -0.00238 -0.00487 -0.80830 D31 1.61073 0.00003 -0.00848 -0.00544 -0.01388 1.59684 D32 1.50659 0.00001 -0.00686 -0.00681 -0.01365 1.49294 D33 -0.61663 0.00001 -0.01280 0.06373 0.05094 -0.56569 D34 2.22370 -0.00002 0.00275 -0.00538 -0.00263 2.22106 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.012018 0.001800 NO RMS Displacement 0.002507 0.001200 NO Predicted change in Energy=-1.250199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:48:18 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036664 0.065771 -0.281574 2 6 0 0.045661 0.073128 1.132000 3 6 0 1.316499 0.012055 1.741784 4 6 0 2.493357 -0.055503 0.967159 5 6 0 2.385665 -0.061589 -0.445427 6 7 0 1.138283 0.000129 -0.904383 7 1 0 1.389782 0.016623 2.825635 8 1 0 -0.959583 0.108043 -0.851829 9 1 0 -0.874221 0.125544 1.705251 10 1 0 3.481971 -0.103436 1.412055 11 1 0 3.225073 -0.110928 -1.134090 12 1 0 0.889161 0.296584 -3.451197 13 1 0 0.866658 -0.449134 -3.514629 14 1 0 4.833781 -0.205183 -2.857856 15 1 0 5.161531 0.311278 -2.431911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415988 0.000000 3 C 2.434731 1.410885 0.000000 4 C 2.824013 2.456611 1.410533 0.000000 5 C 2.431203 2.825251 2.435658 1.416698 0.000000 6 N 1.331428 2.312143 2.652189 2.311274 1.330568 7 H 3.419345 2.162928 1.086335 2.162641 3.420197 8 H 1.085705 2.224255 3.452042 3.906182 3.374110 9 H 2.156977 1.085148 2.193962 3.452266 3.909896 10 H 3.908684 3.452222 2.193475 1.085168 2.157285 11 H 3.375935 3.908670 3.453757 2.225697 1.086875 12 H 3.310127 4.665525 5.218298 4.713733 3.376755 13 H 3.396139 4.747415 5.295747 4.784090 3.446386 14 H 5.516510 6.238790 5.794407 4.486728 3.440016 15 H 5.630760 6.239416 5.682741 4.336745 3.433742 6 7 8 9 10 6 N 0.000000 7 H 3.738524 0.000000 8 H 2.101297 4.364816 0.000000 9 H 3.297892 2.528406 2.558564 0.000000 10 H 3.296890 2.527821 4.989719 4.372049 0.000000 11 H 2.102330 4.366233 4.199877 4.992193 2.559084 12 H 2.576085 6.302986 3.195328 5.452314 5.525750 13 H 2.662518 6.378835 3.276599 5.532455 5.588523 14 H 4.185083 6.649240 6.138837 7.315232 4.479942 15 H 4.314705 6.477245 6.325030 7.319898 4.215328 11 12 13 14 15 11 H 0.000000 12 H 3.315349 0.000000 13 H 3.368007 0.748749 0.000000 14 H 2.359702 4.020430 4.028515 0.000000 15 H 2.369065 4.392301 4.494045 0.745373 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8704644 3.5087902 2.0483007 Leave Link 202 at Thu Jun 5 22:48:21 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9041102212 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:48:22 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:48:24 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:48:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 22:48:27 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264318022757 DIIS: error= 5.63D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264318022757 IErMin= 1 ErrMin= 5.63D-05 ErrMax= 5.63D-05 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.40D-05 MaxDP=2.38D-04 OVMax= 4.16D-04 Cycle 2 Pass 1 IDiag 1: E= -250.264318993373 Delta-E= -0.000000970615 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264318993373 IErMin= 2 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 5.02D-08 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-01 0.102D+01 Coeff: -0.181D-01 0.102D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.62D-06 MaxDP=7.22D-05 DE=-9.71D-07 OVMax= 1.35D-04 Cycle 3 Pass 1 IDiag 1: E= -250.264318986916 Delta-E= 0.000000006456 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264318993373 IErMin= 2 ErrMin= 1.65D-05 ErrMax= 3.19D-05 EMaxC= 1.00D-01 BMatC= 1.13D-07 BMatP= 5.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.350D-01 0.644D+00 0.391D+00 Coeff: -0.350D-01 0.644D+00 0.391D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=5.80D-05 DE= 6.46D-09 OVMax= 8.07D-05 Cycle 4 Pass 1 IDiag 1: E= -250.264319018995 Delta-E= -0.000000032079 Rises=F Damp=F DIIS: error= 5.82D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264319018995 IErMin= 4 ErrMin= 5.82D-06 ErrMax= 5.82D-06 EMaxC= 1.00D-01 BMatC= 4.80D-09 BMatP= 5.02D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-01 0.102D+00 0.183D+00 0.727D+00 Coeff: -0.117D-01 0.102D+00 0.183D+00 0.727D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.48D-07 MaxDP=1.05D-05 DE=-3.21D-08 OVMax= 2.47D-05 Cycle 5 Pass 1 IDiag 1: E= -250.264319020561 Delta-E= -0.000000001565 Rises=F Damp=F DIIS: error= 1.29D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264319020561 IErMin= 5 ErrMin= 1.29D-06 ErrMax= 1.29D-06 EMaxC= 1.00D-01 BMatC= 4.36D-10 BMatP= 4.80D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02-0.332D-02 0.505D-01 0.302D+00 0.653D+00 Coeff: -0.205D-02-0.332D-02 0.505D-01 0.302D+00 0.653D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=5.00D-06 DE=-1.57D-09 OVMax= 1.25D-05 Cycle 6 Pass 1 IDiag 1: E= -250.264319020701 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 9.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264319020701 IErMin= 6 ErrMin= 9.84D-07 ErrMax= 9.84D-07 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 4.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D-02-0.312D-01-0.184D-01-0.151D-01 0.420D+00 0.642D+00 Coeff: 0.209D-02-0.312D-01-0.184D-01-0.151D-01 0.420D+00 0.642D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=2.62D-06 DE=-1.40D-10 OVMax= 1.06D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264319020780 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 4.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264319020780 IErMin= 7 ErrMin= 4.03D-07 ErrMax= 4.03D-07 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 1.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.175D-01-0.170D-01-0.452D-01 0.149D+00 0.331D+00 Coeff-Com: 0.598D+00 Coeff: 0.129D-02-0.175D-01-0.170D-01-0.452D-01 0.149D+00 0.331D+00 Coeff: 0.598D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.51D-08 MaxDP=1.38D-06 DE=-7.88D-11 OVMax= 5.20D-06 Cycle 8 Pass 1 IDiag 1: E= -250.264319020793 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.91D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264319020793 IErMin= 8 ErrMin= 1.91D-07 ErrMax= 1.91D-07 EMaxC= 1.00D-01 BMatC= 6.47D-12 BMatP= 2.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03 0.438D-02-0.103D-02-0.150D-01-0.959D-01-0.896D-01 Coeff-Com: 0.384D+00 0.814D+00 Coeff: -0.143D-03 0.438D-02-0.103D-02-0.150D-01-0.959D-01-0.896D-01 Coeff: 0.384D+00 0.814D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.95D-08 MaxDP=1.33D-06 DE=-1.28D-11 OVMax= 4.97D-06 Cycle 9 Pass 1 IDiag 1: E= -250.264319020797 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.51D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264319020797 IErMin= 9 ErrMin= 5.51D-08 ErrMax= 5.51D-08 EMaxC= 1.00D-01 BMatC= 2.14D-13 BMatP= 6.47D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-03 0.252D-02 0.147D-02 0.153D-02-0.332D-01-0.458D-01 Coeff-Com: 0.305D-01 0.125D+00 0.918D+00 Coeff: -0.151D-03 0.252D-02 0.147D-02 0.153D-02-0.332D-01-0.458D-01 Coeff: 0.305D-01 0.125D+00 0.918D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.06D-08 MaxDP=4.84D-07 DE=-3.69D-12 OVMax= 1.82D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264319020798 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.46D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264319020798 IErMin=10 ErrMin= 2.46D-08 ErrMax= 2.46D-08 EMaxC= 1.00D-01 BMatC= 1.14D-13 BMatP= 2.14D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-04 0.489D-03 0.921D-03 0.333D-02-0.351D-03-0.696D-02 Coeff-Com: -0.532D-01-0.847D-01 0.484D+00 0.656D+00 Coeff: -0.495D-04 0.489D-03 0.921D-03 0.333D-02-0.351D-03-0.696D-02 Coeff: -0.532D-01-0.847D-01 0.484D+00 0.656D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.98D-09 MaxDP=2.11D-07 DE=-1.88D-12 OVMax= 7.84D-07 SCF Done: E(UB+HF-LYP) = -250.264319021 A.U. after 10 cycles Convg = 0.8983D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487077063454D+02 PE=-1.025409336511D+03 EE= 2.985332009239D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:48:47 2008, MaxMem= 62914560 cpu: 37.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:48:49 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:48:50 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:48:56 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.36453024D+00-1.66908885D-04 3.81612711D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000230532 -0.000092514 0.000068345 2 6 -0.000019327 0.000030317 0.000032620 3 6 -0.000017894 0.000010571 -0.000036844 4 6 0.000031852 -0.000019979 -0.000003340 5 6 -0.000086382 -0.000047661 0.000020475 6 7 -0.000162946 -0.000038854 -0.000127490 7 1 0.000002738 -0.000001338 -0.000000942 8 1 -0.000037151 0.000022541 0.000038803 9 1 0.000001715 0.000001932 -0.000006772 10 1 -0.000003596 -0.000004061 -0.000002060 11 1 0.000023074 0.000144666 0.000006353 12 1 0.000054465 -0.000033726 -0.000125393 13 1 -0.000011628 0.000084058 0.000108832 14 1 0.000068310 -0.000020968 0.000052249 15 1 -0.000073761 -0.000034985 -0.000024836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230532 RMS 0.000067560 Leave Link 716 at Thu Jun 5 22:48:58 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125301 RMS 0.000035618 Search for a local minimum. Step number 39 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 31 33 34 35 36 37 38 39 Trust test= 1.41D+00 RLast= 9.84D-02 DXMaxT set to 6.92D-01 Eigenvalues --- 0.00000 0.00024 0.00107 0.00151 0.00188 Eigenvalues --- 0.00378 0.01076 0.01453 0.01551 0.01672 Eigenvalues --- 0.01808 0.01992 0.02136 0.02303 0.04849 Eigenvalues --- 0.06223 0.08933 0.13652 0.14382 0.15353 Eigenvalues --- 0.15980 0.16014 0.16035 0.18425 0.21728 Eigenvalues --- 0.24386 0.35252 0.35343 0.35356 0.35393 Eigenvalues --- 0.35511 0.38536 0.39433 0.41593 0.42373 Eigenvalues --- 0.44675 0.46267 0.56997 0.693441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04360567D-06. Quartic linear search produced a step of 0.71555. Iteration 1 RMS(Cart)= 0.00226032 RMS(Int)= 0.00249412 Iteration 2 RMS(Cart)= 0.00001790 RMS(Int)= 0.00001036 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67583 0.00000 0.00037 0.00003 0.00039 2.67622 R2 2.51603 -0.00013 -0.00040 -0.00007 -0.00047 2.51556 R3 2.05169 0.00001 0.00000 0.00002 0.00001 2.05170 R4 6.25523 0.00007 -0.00218 0.00334 0.00115 6.25639 R5 2.66619 -0.00004 -0.00025 -0.00004 -0.00029 2.66590 R6 2.05063 0.00000 0.00000 -0.00001 -0.00001 2.05062 R7 2.66552 -0.00003 0.00023 0.00001 0.00024 2.66576 R8 2.05288 0.00000 -0.00001 0.00000 -0.00001 2.05287 R9 2.67717 -0.00002 -0.00037 -0.00005 -0.00041 2.67676 R10 2.05067 0.00000 0.00003 -0.00001 0.00002 2.05069 R11 2.51441 -0.00003 0.00055 0.00002 0.00057 2.51498 R12 2.05390 0.00001 -0.00007 0.00000 -0.00006 2.05383 R13 6.50069 -0.00003 -0.00458 0.00007 -0.00451 6.49618 R14 4.86809 -0.00004 -0.00003 -0.00030 -0.00033 4.86777 R15 7.90866 0.00001 -0.00264 0.00214 -0.00050 7.90816 R16 1.41493 -0.00009 0.00005 -0.00012 -0.00008 1.41485 R17 1.40855 -0.00007 0.00003 -0.00010 -0.00007 1.40849 A1 1.99976 0.00007 -0.00006 0.00007 0.00001 1.99977 A2 2.18165 -0.00006 -0.00080 -0.00018 -0.00098 2.18067 A3 2.10178 -0.00001 0.00085 0.00012 0.00097 2.10275 A4 1.29958 0.00006 0.00010 0.00170 0.00180 1.30138 A5 2.07557 -0.00002 0.00001 -0.00002 -0.00001 2.07556 A6 2.06955 0.00000 -0.00033 -0.00003 -0.00035 2.06920 A7 2.13806 0.00002 0.00032 0.00005 0.00036 2.13843 A8 2.11325 -0.00002 -0.00010 -0.00001 -0.00011 2.11314 A9 2.08494 0.00001 0.00018 0.00002 0.00019 2.08514 A10 2.08499 0.00001 -0.00008 -0.00001 -0.00009 2.08491 A11 2.07643 -0.00002 0.00025 0.00000 0.00025 2.07668 A12 2.13775 0.00001 -0.00019 0.00000 -0.00019 2.13756 A13 2.06900 0.00001 -0.00006 0.00000 -0.00006 2.06894 A14 1.99873 0.00006 -0.00026 0.00005 -0.00020 1.99853 A15 2.18128 -0.00006 0.00020 -0.00007 0.00014 2.18142 A16 2.10317 0.00000 0.00006 0.00001 0.00007 2.10324 A17 0.09098 -0.00003 -0.00068 -0.00109 -0.00177 0.08921 A18 2.30263 -0.00008 0.00015 -0.00008 0.00007 2.30270 A19 3.14042 -0.00010 -0.00067 -0.00096 -0.00163 3.13880 A20 2.02307 -0.00004 0.00087 -0.00208 -0.00122 2.02185 A21 1.19133 -0.00001 0.00165 -0.00109 0.00056 1.19189 A22 1.57406 -0.00006 -0.00173 -0.00112 -0.00285 1.57121 A23 1.54284 -0.00007 -0.00591 -0.00049 -0.00640 1.53644 A24 1.45378 -0.00003 -0.00256 -0.00035 -0.00291 1.45088 A25 1.65845 -0.00003 -0.00301 -0.00076 -0.00377 1.65468 A26 3.04632 -0.00003 0.00002 -0.00106 -0.00104 3.04528 A27 3.15324 0.00000 0.00085 0.00003 0.00089 3.15412 D1 -0.00049 0.00000 -0.00009 -0.00007 -0.00016 -0.00065 D2 3.14126 0.00001 -0.00003 -0.00006 -0.00009 3.14117 D3 3.14043 0.00000 -0.00042 -0.00002 -0.00044 3.14000 D4 -0.00101 0.00001 -0.00036 0.00000 -0.00037 -0.00138 D5 1.58390 -0.00001 -0.01134 0.00263 -0.00870 1.57520 D6 -1.63448 -0.00002 -0.01130 0.00169 -0.00960 -1.64408 D7 0.00123 -0.00002 -0.00004 -0.00004 -0.00009 0.00114 D8 -0.22751 0.00000 -0.03839 0.06076 0.02237 -0.20514 D9 -3.13973 -0.00002 0.00028 -0.00010 0.00018 -3.13955 D10 2.91472 0.00000 -0.03807 0.06071 0.02264 2.93736 D11 -1.53925 -0.00001 -0.01125 0.00269 -0.00856 -1.54780 D12 0.00002 0.00001 0.00008 0.00004 0.00012 0.00015 D13 -3.14102 0.00000 0.00003 0.00004 0.00006 -3.14096 D14 3.14146 0.00000 0.00002 0.00003 0.00005 3.14151 D15 0.00042 0.00000 -0.00003 0.00002 -0.00001 0.00040 D16 -0.00007 -0.00001 0.00004 0.00010 0.00014 0.00007 D17 -3.14140 -0.00001 -0.00007 -0.00002 -0.00009 -3.14149 D18 3.14097 0.00000 0.00010 0.00010 0.00020 3.14118 D19 -0.00036 0.00000 -0.00001 -0.00002 -0.00003 -0.00039 D20 0.00057 -0.00001 -0.00015 -0.00019 -0.00034 0.00023 D21 -3.14156 -0.00002 -0.00012 -0.00023 -0.00035 3.14127 D22 -3.14127 0.00000 -0.00004 -0.00008 -0.00012 -3.14139 D23 -0.00022 -0.00002 -0.00001 -0.00011 -0.00013 -0.00035 D24 2.30675 -0.00003 -0.00359 -0.00184 -0.00543 2.30132 D25 -0.83348 -0.00001 -0.00324 -0.00149 -0.00473 -0.83821 D26 -0.00127 0.00002 0.00016 0.00018 0.00034 -0.00093 D27 3.00997 -0.00004 -0.00003 -0.00131 -0.00134 3.00863 D28 3.14084 0.00003 0.00013 0.00021 0.00035 3.14119 D29 -0.13111 -0.00002 -0.00005 -0.00128 -0.00133 -0.13244 D30 -0.80830 0.00002 -0.00348 -0.00127 -0.00476 -0.81305 D31 1.59684 0.00003 -0.00993 0.00293 -0.00700 1.58984 D32 1.49294 0.00001 -0.00977 0.00194 -0.00783 1.48511 D33 -0.56569 0.00001 0.03645 -0.06183 -0.02538 -0.59107 D34 2.22106 -0.00002 -0.00188 -0.00258 -0.00447 2.21660 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.010839 0.001800 NO RMS Displacement 0.002264 0.001200 NO Predicted change in Energy=-8.892037D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:49:07 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037367 0.065295 -0.281570 2 6 0 0.045996 0.073415 1.132146 3 6 0 1.317129 0.012358 1.740963 4 6 0 2.493430 -0.055786 0.965309 5 6 0 2.384927 -0.062309 -0.446992 6 7 0 1.136895 -0.000788 -0.905086 7 1 0 1.391419 0.017438 2.824738 8 1 0 -0.961271 0.107137 -0.850274 9 1 0 -0.873658 0.126327 1.705708 10 1 0 3.482339 -0.103637 1.409586 11 1 0 3.223814 -0.111796 -1.136226 12 1 0 0.888900 0.297970 -3.451566 13 1 0 0.872393 -0.448155 -3.511479 14 1 0 4.833892 -0.206342 -2.855129 15 1 0 5.158114 0.312256 -2.429140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416195 0.000000 3 C 2.434770 1.410732 0.000000 4 C 2.823881 2.456514 1.410662 0.000000 5 C 2.431287 2.825366 2.435758 1.416478 0.000000 6 N 1.331177 2.312116 2.652213 2.311188 1.330871 7 H 3.419484 2.162906 1.086330 2.162699 3.420181 8 H 1.085713 2.223896 3.451753 3.906129 3.374668 9 H 2.156938 1.085144 2.194033 3.452338 3.909997 10 H 3.908565 3.452068 2.193491 1.085179 2.157060 11 H 3.375960 3.908752 3.453850 2.225544 1.086842 12 H 3.310738 4.665975 5.217980 4.712583 3.375701 13 H 3.394644 4.745336 5.291314 4.777378 3.439144 14 H 5.515991 6.237032 5.791331 4.482876 3.437630 15 H 5.627262 6.234866 5.677400 4.331083 3.429253 6 7 8 9 10 6 N 0.000000 7 H 3.738543 0.000000 8 H 2.101655 4.364506 0.000000 9 H 3.297685 2.528766 2.557555 0.000000 10 H 3.296876 2.527699 4.989696 4.372103 0.000000 11 H 2.102613 4.366189 4.200552 4.992251 2.558918 12 H 2.575911 6.302635 3.197854 5.452848 5.524311 13 H 2.657702 6.374465 3.279128 5.531524 5.580985 14 H 4.184818 6.645419 6.140165 7.313551 4.474934 15 H 4.311721 6.471333 6.323113 7.315313 4.209157 11 12 13 14 15 11 H 0.000000 12 H 3.313688 0.000000 13 H 3.359188 0.748709 0.000000 14 H 2.357099 4.021570 4.022778 0.000000 15 H 2.364944 4.389959 4.485207 0.745338 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8723931 3.5101420 2.0491286 Leave Link 202 at Thu Jun 5 22:49:09 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9186645104 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:49:10 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5961. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:49:12 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:49:13 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 22:49:14 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264318582483 DIIS: error= 1.16D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264318582483 IErMin= 1 ErrMin= 1.16D-04 ErrMax= 1.16D-04 EMaxC= 1.00D-01 BMatC= 3.25D-06 BMatP= 3.25D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=2.83D-04 OVMax= 4.52D-04 Cycle 2 Pass 1 IDiag 1: E= -250.264320363051 Delta-E= -0.000001780568 Rises=F Damp=F DIIS: error= 1.34D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264320363051 IErMin= 2 ErrMin= 1.34D-05 ErrMax= 1.34D-05 EMaxC= 1.00D-01 BMatC= 5.91D-08 BMatP= 3.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.516D-01 0.105D+01 Coeff: -0.516D-01 0.105D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.40D-06 MaxDP=8.04D-05 DE=-1.78D-06 OVMax= 1.42D-04 Cycle 3 Pass 1 IDiag 1: E= -250.264320361105 Delta-E= 0.000000001946 Rises=F Damp=F DIIS: error= 2.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264320363051 IErMin= 2 ErrMin= 1.34D-05 ErrMax= 2.78D-05 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 5.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-01 0.658D+00 0.386D+00 Coeff: -0.439D-01 0.658D+00 0.386D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=5.58D-05 DE= 1.95D-09 OVMax= 1.02D-04 Cycle 4 Pass 1 IDiag 1: E= -250.264320397282 Delta-E= -0.000000036177 Rises=F Damp=F DIIS: error= 5.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264320397282 IErMin= 4 ErrMin= 5.01D-06 ErrMax= 5.01D-06 EMaxC= 1.00D-01 BMatC= 4.22D-09 BMatP= 5.91D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.743D-02 0.631D-01 0.160D+00 0.785D+00 Coeff: -0.743D-02 0.631D-01 0.160D+00 0.785D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.13D-07 MaxDP=9.82D-06 DE=-3.62D-08 OVMax= 2.59D-05 Cycle 5 Pass 1 IDiag 1: E= -250.264320398946 Delta-E= -0.000000001664 Rises=F Damp=F DIIS: error= 1.38D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264320398946 IErMin= 5 ErrMin= 1.38D-06 ErrMax= 1.38D-06 EMaxC= 1.00D-01 BMatC= 4.68D-10 BMatP= 4.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.792D-03-0.294D-01 0.341D-01 0.305D+00 0.689D+00 Coeff: 0.792D-03-0.294D-01 0.341D-01 0.305D+00 0.689D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=4.98D-06 DE=-1.66D-09 OVMax= 1.33D-05 Cycle 6 Pass 1 IDiag 1: E= -250.264320399132 Delta-E= -0.000000000185 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264320399132 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 2.76D-10 BMatP= 4.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-02-0.371D-01-0.201D-01-0.105D-01 0.475D+00 0.590D+00 Coeff: 0.254D-02-0.371D-01-0.201D-01-0.105D-01 0.475D+00 0.590D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=3.68D-06 DE=-1.85D-10 OVMax= 9.97D-06 Cycle 7 Pass 1 IDiag 1: E= -250.264320399259 Delta-E= -0.000000000127 Rises=F Damp=F DIIS: error= 4.20D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264320399259 IErMin= 7 ErrMin= 4.20D-07 ErrMax= 4.20D-07 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 2.76D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-02-0.156D-01-0.167D-01-0.524D-01 0.145D+00 0.299D+00 Coeff-Com: 0.640D+00 Coeff: 0.120D-02-0.156D-01-0.167D-01-0.524D-01 0.145D+00 0.299D+00 Coeff: 0.640D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=2.11D-06 DE=-1.27D-10 OVMax= 5.46D-06 Cycle 8 Pass 1 IDiag 1: E= -250.264320399279 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264320399279 IErMin= 8 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 9.65D-12 BMatP= 2.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.345D-03 0.655D-02-0.155D-02-0.239D-01-0.107D+00-0.601D-01 Coeff-Com: 0.395D+00 0.791D+00 Coeff: -0.345D-03 0.655D-02-0.155D-02-0.239D-01-0.107D+00-0.601D-01 Coeff: 0.395D+00 0.791D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.22D-08 MaxDP=2.05D-06 DE=-2.09D-11 OVMax= 5.06D-06 Cycle 9 Pass 1 IDiag 1: E= -250.264320399293 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264320399293 IErMin= 9 ErrMin= 1.11D-07 ErrMax= 1.11D-07 EMaxC= 1.00D-01 BMatC= 6.27D-13 BMatP= 9.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.252D-03 0.362D-02 0.215D-02 0.265D-02-0.421D-01-0.526D-01 Coeff-Com: -0.216D-01 0.111D+00 0.997D+00 Coeff: -0.252D-03 0.362D-02 0.215D-02 0.265D-02-0.421D-01-0.526D-01 Coeff: -0.216D-01 0.111D+00 0.997D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.87D-08 MaxDP=1.05D-06 DE=-1.35D-11 OVMax= 2.61D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264320399294 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.92D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264320399294 IErMin=10 ErrMin= 3.92D-08 ErrMax= 3.92D-08 EMaxC= 1.00D-01 BMatC= 1.80D-13 BMatP= 6.27D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-05-0.222D-03 0.115D-02 0.606D-02 0.998D-02-0.347D-02 Coeff-Com: -0.101D+00-0.146D+00 0.355D+00 0.878D+00 Coeff: -0.837D-05-0.222D-03 0.115D-02 0.606D-02 0.998D-02-0.347D-02 Coeff: -0.101D+00-0.146D+00 0.355D+00 0.878D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.78D-08 MaxDP=5.05D-07 DE=-7.39D-13 OVMax= 1.26D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264320399295 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.30D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.264320399295 IErMin=11 ErrMin= 1.30D-08 ErrMax= 1.30D-08 EMaxC= 1.00D-01 BMatC= 3.26D-14 BMatP= 1.80D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.278D-04-0.544D-03 0.188D-03 0.187D-02 0.919D-02 0.486D-02 Coeff-Com: -0.377D-01-0.672D-01 0.159D-01 0.348D+00 0.726D+00 Coeff: 0.278D-04-0.544D-03 0.188D-03 0.187D-02 0.919D-02 0.486D-02 Coeff: -0.377D-01-0.672D-01 0.159D-01 0.348D+00 0.726D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.27D-09 MaxDP=1.24D-07 DE=-1.02D-12 OVMax= 3.06D-07 SCF Done: E(UB+HF-LYP) = -250.264320399 A.U. after 11 cycles Convg = 0.4270D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487078263212D+02 PE=-1.025439264010D+03 EE= 2.985484527790D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:49:37 2008, MaxMem= 62914560 cpu: 41.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5961. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:49:39 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:49:40 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:49:46 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.36376413D+00-2.23586824D-04 3.79063163D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104061 -0.000092278 0.000320353 2 6 -0.000081200 0.000030702 -0.000077853 3 6 0.000073609 0.000008991 -0.000056901 4 6 0.000052572 -0.000007885 0.000134237 5 6 -0.000335456 -0.000050479 -0.000072206 6 7 0.000106034 -0.000043522 -0.000211036 7 1 -0.000006802 -0.000002080 0.000001849 8 1 0.000019273 0.000027676 -0.000041603 9 1 0.000016255 -0.000004564 0.000021719 10 1 -0.000008726 -0.000003242 0.000001235 11 1 0.000016304 0.000143980 -0.000009121 12 1 0.000059221 0.000002953 -0.000124000 13 1 -0.000020926 0.000044865 0.000094439 14 1 0.000060245 -0.000037655 0.000036655 15 1 -0.000054465 -0.000017459 -0.000017766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335456 RMS 0.000095243 Leave Link 716 at Thu Jun 5 22:49:48 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198930 RMS 0.000044214 Search for a local minimum. Step number 40 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 31 33 34 35 36 37 38 39 40 Trust test= 1.55D+00 RLast= 4.71D-02 DXMaxT set to 6.92D-01 Eigenvalues --- 0.00000 0.00024 0.00109 0.00152 0.00205 Eigenvalues --- 0.00332 0.00825 0.01090 0.01539 0.01621 Eigenvalues --- 0.01710 0.01985 0.02036 0.02151 0.04768 Eigenvalues --- 0.06152 0.08742 0.13329 0.15089 0.15579 Eigenvalues --- 0.15982 0.16012 0.16089 0.19254 0.22137 Eigenvalues --- 0.24808 0.35252 0.35349 0.35360 0.35396 Eigenvalues --- 0.35506 0.38541 0.39987 0.41283 0.44269 Eigenvalues --- 0.44888 0.46116 0.62477 0.727081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52521558D-06. Quartic linear search produced a step of 1.18222. Iteration 1 RMS(Cart)= 0.00372481 RMS(Int)= 0.00186416 Iteration 2 RMS(Cart)= 0.00002942 RMS(Int)= 0.00002841 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00002798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67622 -0.00006 0.00046 0.00000 0.00047 2.67669 R2 2.51556 -0.00003 -0.00056 -0.00004 -0.00060 2.51496 R3 2.05170 0.00001 0.00002 0.00000 0.00002 2.05172 R4 6.25639 0.00010 0.00137 0.00556 0.00694 6.26333 R5 2.66590 0.00001 -0.00034 -0.00002 -0.00037 2.66553 R6 2.05062 0.00000 -0.00001 0.00000 -0.00001 2.05061 R7 2.66576 -0.00008 0.00029 -0.00004 0.00024 2.66601 R8 2.05287 0.00000 -0.00001 0.00000 -0.00001 2.05286 R9 2.67676 0.00009 -0.00049 0.00003 -0.00046 2.67630 R10 2.05069 -0.00001 0.00002 -0.00001 0.00002 2.05071 R11 2.51498 -0.00020 0.00068 -0.00004 0.00064 2.51562 R12 2.05383 0.00001 -0.00008 0.00000 -0.00007 2.05376 R13 6.49618 0.00001 -0.00533 0.00141 -0.00394 6.49224 R14 4.86777 -0.00007 -0.00039 0.00218 0.00177 4.86954 R15 7.90816 -0.00002 -0.00059 0.00472 0.00414 7.91230 R16 1.41485 -0.00005 -0.00009 -0.00005 -0.00014 1.41472 R17 1.40849 -0.00005 -0.00008 -0.00003 -0.00011 1.40838 A1 1.99977 0.00008 0.00001 0.00008 0.00010 1.99987 A2 2.18067 0.00000 -0.00116 -0.00005 -0.00122 2.17945 A3 2.10275 -0.00008 0.00115 -0.00002 0.00111 2.10387 A4 1.30138 -0.00001 0.00213 0.00141 0.00354 1.30492 A5 2.07556 -0.00003 -0.00001 0.00000 -0.00002 2.07554 A6 2.06920 0.00004 -0.00042 0.00001 -0.00040 2.06880 A7 2.13843 -0.00001 0.00043 -0.00001 0.00042 2.13885 A8 2.11314 -0.00001 -0.00013 -0.00002 -0.00015 2.11299 A9 2.08514 0.00000 0.00023 0.00000 0.00024 2.08538 A10 2.08491 0.00001 -0.00010 0.00001 -0.00009 2.08482 A11 2.07668 -0.00005 0.00029 -0.00002 0.00027 2.07695 A12 2.13756 0.00002 -0.00022 0.00000 -0.00022 2.13735 A13 2.06894 0.00003 -0.00007 0.00002 -0.00005 2.06889 A14 1.99853 0.00009 -0.00024 0.00009 -0.00014 1.99839 A15 2.18142 -0.00008 0.00016 -0.00010 0.00005 2.18147 A16 2.10324 -0.00001 0.00008 0.00001 0.00009 2.10333 A17 0.08921 -0.00007 -0.00209 -0.00181 -0.00393 0.08528 A18 2.30270 -0.00008 0.00008 -0.00012 -0.00007 2.30263 A19 3.13880 -0.00011 -0.00192 -0.00153 -0.00348 3.13531 A20 2.02185 -0.00002 -0.00144 -0.00204 -0.00347 2.01839 A21 1.19189 0.00000 0.00066 -0.00052 0.00017 1.19206 A22 1.57121 -0.00005 -0.00337 -0.00313 -0.00653 1.56468 A23 1.53644 -0.00007 -0.00757 -0.00243 -0.00999 1.52645 A24 1.45088 -0.00001 -0.00344 -0.00136 -0.00480 1.44608 A25 1.65468 -0.00003 -0.00446 -0.00209 -0.00655 1.64813 A26 3.04528 -0.00002 -0.00123 -0.00125 -0.00247 3.04281 A27 3.15412 0.00000 0.00105 0.00118 0.00218 3.15630 D1 -0.00065 0.00000 -0.00019 0.00006 -0.00016 -0.00081 D2 3.14117 0.00001 -0.00011 0.00008 -0.00006 3.14110 D3 3.14000 0.00001 -0.00052 0.00004 -0.00047 3.13953 D4 -0.00138 0.00001 -0.00044 0.00006 -0.00037 -0.00175 D5 1.57520 0.00000 -0.01029 0.00293 -0.00732 1.56788 D6 -1.64408 -0.00002 -0.01135 0.00186 -0.00947 -1.65355 D7 0.00114 -0.00002 -0.00010 -0.00017 -0.00019 0.00095 D8 -0.20514 0.00000 0.02645 -0.00823 0.01824 -0.18690 D9 -3.13955 -0.00002 0.00021 -0.00015 0.00010 -3.13945 D10 2.93736 0.00000 0.02676 -0.00820 0.01853 2.95589 D11 -1.54780 -0.00001 -0.01012 0.00278 -0.00733 -1.55514 D12 0.00015 0.00001 0.00015 0.00001 0.00014 0.00028 D13 -3.14096 0.00000 0.00007 -0.00002 0.00006 -3.14090 D14 3.14151 0.00000 0.00006 -0.00001 0.00003 3.14154 D15 0.00040 -0.00001 -0.00001 -0.00005 -0.00005 0.00036 D16 0.00007 -0.00001 0.00016 0.00000 0.00020 0.00028 D17 -3.14149 -0.00001 -0.00011 -0.00007 -0.00015 3.14155 D18 3.14118 0.00000 0.00024 0.00003 0.00028 3.14146 D19 -0.00039 0.00000 -0.00004 -0.00004 -0.00007 -0.00046 D20 0.00023 0.00000 -0.00040 -0.00008 -0.00049 -0.00026 D21 3.14127 -0.00002 -0.00041 -0.00029 -0.00064 3.14063 D22 -3.14139 0.00000 -0.00014 -0.00001 -0.00015 -3.14154 D23 -0.00035 -0.00002 -0.00015 -0.00022 -0.00030 -0.00065 D24 2.30132 -0.00003 -0.00643 -0.00310 -0.00946 2.29185 D25 -0.83821 -0.00001 -0.00559 -0.00256 -0.00817 -0.84638 D26 -0.00093 0.00002 0.00040 0.00018 0.00053 -0.00041 D27 3.00863 -0.00004 -0.00158 -0.00171 -0.00325 3.00538 D28 3.14119 0.00003 0.00041 0.00038 0.00067 -3.14133 D29 -0.13244 -0.00002 -0.00157 -0.00151 -0.00310 -0.13554 D30 -0.81305 0.00002 -0.00562 -0.00312 -0.00876 -0.82181 D31 1.58984 0.00003 -0.00828 0.00378 -0.00453 1.58531 D32 1.48511 0.00001 -0.00926 0.00275 -0.00655 1.47855 D33 -0.59107 0.00001 -0.03000 0.00652 -0.02348 -0.61455 D34 2.21660 -0.00002 -0.00528 -0.00338 -0.00868 2.20792 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.012589 0.001800 NO RMS Displacement 0.003733 0.001200 NO Predicted change in Energy=-1.324962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:49:57 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039139 0.063830 -0.280881 2 6 0 0.046412 0.073685 1.132940 3 6 0 1.318302 0.013186 1.739772 4 6 0 2.493384 -0.055938 0.962127 5 6 0 2.382896 -0.063774 -0.449771 6 7 0 1.133820 -0.002995 -0.906091 7 1 0 1.394530 0.019524 2.823400 8 1 0 -0.964627 0.104743 -0.847092 9 1 0 -0.872581 0.127363 1.707476 10 1 0 3.482961 -0.103256 1.404997 11 1 0 3.220763 -0.113515 -1.140166 12 1 0 0.890617 0.301048 -3.453355 13 1 0 0.879055 -0.445517 -3.507785 14 1 0 4.836372 -0.208746 -2.850270 15 1 0 5.154188 0.313745 -2.424312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416441 0.000000 3 C 2.434800 1.410535 0.000000 4 C 2.823666 2.456350 1.410790 0.000000 5 C 2.431268 2.825425 2.435853 1.416236 0.000000 6 N 1.330859 2.312138 2.652336 2.311159 1.331208 7 H 3.419639 2.162871 1.086325 2.162756 3.420154 8 H 1.085725 2.223442 3.451379 3.906013 3.375230 9 H 2.156902 1.085137 2.194094 3.452371 3.910036 10 H 3.908362 3.451839 2.193487 1.085189 2.156818 11 H 3.375912 3.908780 3.453904 2.225316 1.086803 12 H 3.314410 4.668884 5.218654 4.710922 3.373650 13 H 3.393439 4.743332 5.285850 4.768432 3.429099 14 H 5.517850 6.236140 5.787448 4.477423 3.435543 15 H 5.623825 6.229049 5.669564 4.322558 3.423652 6 7 8 9 10 6 N 0.000000 7 H 3.738660 0.000000 8 H 2.102040 4.364104 0.000000 9 H 3.297479 2.529171 2.556327 0.000000 10 H 3.296914 2.527547 4.989611 4.372120 0.000000 11 H 2.102935 4.366084 4.201312 4.992249 2.558653 12 H 2.576848 6.303241 3.205164 5.456484 5.521530 13 H 2.651329 6.369136 3.283480 5.531309 5.570718 14 H 4.187011 6.639949 6.145127 7.312877 4.466558 15 H 4.309139 6.462204 6.322278 7.309470 4.198868 11 12 13 14 15 11 H 0.000000 12 H 3.309423 0.000000 13 H 3.346557 0.748635 0.000000 14 H 2.354510 4.024000 4.018550 0.000000 15 H 2.360024 4.386015 4.475171 0.745281 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8748010 3.5114481 2.0500348 Leave Link 202 at Thu Jun 5 22:49:59 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9353912572 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:50:01 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5961. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:50:03 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:50:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 22:50:06 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264315226221 DIIS: error= 2.39D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264315226221 IErMin= 1 ErrMin= 2.39D-04 ErrMax= 2.39D-04 EMaxC= 1.00D-01 BMatC= 1.30D-05 BMatP= 1.30D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.39D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.11D-05 MaxDP=4.72D-04 OVMax= 8.64D-04 Cycle 2 Pass 1 IDiag 1: E= -250.264322324437 Delta-E= -0.000007098216 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264322324437 IErMin= 2 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 1.30D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.626D-01 0.106D+01 Coeff: -0.626D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.68D-06 MaxDP=1.24D-04 DE=-7.10D-06 OVMax= 2.22D-04 Cycle 3 Pass 1 IDiag 1: E= -250.264322345340 Delta-E= -0.000000020904 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264322345340 IErMin= 2 ErrMin= 2.38D-05 ErrMax= 3.58D-05 EMaxC= 1.00D-01 BMatC= 3.13D-07 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-01 0.653D+00 0.394D+00 Coeff: -0.469D-01 0.653D+00 0.394D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.04D-06 MaxDP=9.15D-05 DE=-2.09D-08 OVMax= 1.82D-04 Cycle 4 Pass 1 IDiag 1: E= -250.264322443269 Delta-E= -0.000000097929 Rises=F Damp=F DIIS: error= 7.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264322443269 IErMin= 4 ErrMin= 7.42D-06 ErrMax= 7.42D-06 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.574D-02 0.438D-01 0.168D+00 0.794D+00 Coeff: -0.574D-02 0.438D-01 0.168D+00 0.794D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=1.92D-05 DE=-9.79D-08 OVMax= 4.35D-05 Cycle 5 Pass 1 IDiag 1: E= -250.264322449205 Delta-E= -0.000000005936 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264322449205 IErMin= 5 ErrMin= 2.06D-06 ErrMax= 2.06D-06 EMaxC= 1.00D-01 BMatC= 9.89D-10 BMatP= 1.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-02-0.429D-01 0.172D-01 0.221D+00 0.802D+00 Coeff: 0.236D-02-0.429D-01 0.172D-01 0.221D+00 0.802D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.06D-07 MaxDP=1.26D-05 DE=-5.94D-09 OVMax= 3.01D-05 Cycle 6 Pass 1 IDiag 1: E= -250.264322449818 Delta-E= -0.000000000613 Rises=F Damp=F DIIS: error= 2.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264322449818 IErMin= 5 ErrMin= 2.06D-06 ErrMax= 2.17D-06 EMaxC= 1.00D-01 BMatC= 8.19D-10 BMatP= 9.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-02-0.378D-01-0.256D-01-0.281D-01 0.547D+00 0.542D+00 Coeff: 0.275D-02-0.378D-01-0.256D-01-0.281D-01 0.547D+00 0.542D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=7.57D-06 DE=-6.13D-10 OVMax= 1.89D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264322450193 Delta-E= -0.000000000375 Rises=F Damp=F DIIS: error= 7.21D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264322450193 IErMin= 7 ErrMin= 7.21D-07 ErrMax= 7.21D-07 EMaxC= 1.00D-01 BMatC= 8.42D-11 BMatP= 8.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.844D-03-0.996D-02-0.165D-01-0.563D-01 0.106D+00 0.253D+00 Coeff-Com: 0.723D+00 Coeff: 0.844D-03-0.996D-02-0.165D-01-0.563D-01 0.106D+00 0.253D+00 Coeff: 0.723D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.08D-07 MaxDP=5.54D-06 DE=-3.75D-10 OVMax= 1.35D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264322450277 Delta-E= -0.000000000084 Rises=F Damp=F DIIS: error= 4.42D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264322450277 IErMin= 8 ErrMin= 4.42D-07 ErrMax= 4.42D-07 EMaxC= 1.00D-01 BMatC= 3.93D-11 BMatP= 8.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-03 0.827D-02-0.135D-02-0.266D-01-0.138D+00-0.332D-01 Coeff-Com: 0.493D+00 0.698D+00 Coeff: -0.504D-03 0.827D-02-0.135D-02-0.266D-01-0.138D+00-0.332D-01 Coeff: 0.493D+00 0.698D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=4.41D-06 DE=-8.41D-11 OVMax= 1.09D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264322450315 Delta-E= -0.000000000038 Rises=F Damp=F DIIS: error= 2.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264322450315 IErMin= 9 ErrMin= 2.09D-07 ErrMax= 2.09D-07 EMaxC= 1.00D-01 BMatC= 2.70D-12 BMatP= 3.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-03 0.380D-02 0.284D-02 0.396D-02-0.503D-01-0.522D-01 Coeff-Com: -0.427D-01 0.119D+00 0.102D+01 Coeff: -0.280D-03 0.380D-02 0.284D-02 0.396D-02-0.503D-01-0.522D-01 Coeff: -0.427D-01 0.119D+00 0.102D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.09D-08 MaxDP=2.49D-06 DE=-3.84D-11 OVMax= 6.23D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264322450323 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 7.47D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264322450323 IErMin=10 ErrMin= 7.47D-08 ErrMax= 7.47D-08 EMaxC= 1.00D-01 BMatC= 6.25D-13 BMatP= 2.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-04-0.484D-03 0.132D-02 0.672D-02 0.133D-01-0.104D-01 Coeff-Com: -0.123D+00-0.113D+00 0.355D+00 0.871D+00 Coeff: 0.132D-04-0.484D-03 0.132D-02 0.672D-02 0.133D-01-0.104D-01 Coeff: -0.123D+00-0.113D+00 0.355D+00 0.871D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.22D-08 MaxDP=9.99D-07 DE=-7.79D-12 OVMax= 2.51D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264322450326 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.264322450326 IErMin=11 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D-01 BMatC= 5.51D-14 BMatP= 6.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.307D-04-0.493D-03-0.371D-04 0.786D-03 0.787D-02 0.304D-02 Coeff-Com: -0.214D-01-0.309D-01-0.314D-01 0.199D+00 0.874D+00 Coeff: 0.307D-04-0.493D-03-0.371D-04 0.786D-03 0.787D-02 0.304D-02 Coeff: -0.214D-01-0.309D-01-0.314D-01 0.199D+00 0.874D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.14D-09 MaxDP=1.78D-07 DE=-2.90D-12 OVMax= 4.38D-07 SCF Done: E(UB+HF-LYP) = -250.264322450 A.U. after 11 cycles Convg = 0.6135D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487081385516D+02 PE=-1.025473713711D+03 EE= 2.985658614518D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:50:34 2008, MaxMem= 62914560 cpu: 47.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5961. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:50:36 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:50:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:50:44 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.36185759D+00-5.55302994D-04 3.75882888D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088568 -0.000086272 0.000609598 2 6 -0.000158810 0.000028774 -0.000214908 3 6 0.000178801 0.000002905 -0.000069620 4 6 0.000078570 0.000007752 0.000276530 5 6 -0.000584103 -0.000050246 -0.000182986 6 7 0.000434926 -0.000044682 -0.000279951 7 1 -0.000018118 -0.000002059 0.000004701 8 1 0.000082970 0.000031770 -0.000136484 9 1 0.000030600 -0.000011405 0.000052138 10 1 -0.000011941 -0.000002713 0.000001748 11 1 0.000007676 0.000137319 -0.000028244 12 1 0.000059934 0.000063050 -0.000117241 13 1 -0.000030252 -0.000020217 0.000075367 14 1 0.000044315 -0.000065970 0.000012838 15 1 -0.000025999 0.000011994 -0.000003486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609598 RMS 0.000170719 Leave Link 716 at Thu Jun 5 22:50:45 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000384408 RMS 0.000071421 Search for a local minimum. Step number 41 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 31 33 34 35 36 37 38 39 40 41 Trust test= 1.55D+00 RLast= 4.67D-02 DXMaxT set to 6.92D-01 Eigenvalues --- 0.00000 0.00024 0.00115 0.00129 0.00164 Eigenvalues --- 0.00310 0.00591 0.01084 0.01537 0.01609 Eigenvalues --- 0.01702 0.01981 0.02021 0.02159 0.04733 Eigenvalues --- 0.06129 0.08630 0.13190 0.15190 0.15829 Eigenvalues --- 0.15982 0.16010 0.16271 0.19258 0.22212 Eigenvalues --- 0.24690 0.35252 0.35349 0.35361 0.35395 Eigenvalues --- 0.35504 0.38541 0.39955 0.40959 0.44172 Eigenvalues --- 0.45412 0.46314 0.65203 0.770141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.61028520D-06. Quartic linear search produced a step of 1.15504. Iteration 1 RMS(Cart)= 0.00630917 RMS(Int)= 0.00082796 Iteration 2 RMS(Cart)= 0.00004573 RMS(Int)= 0.00003196 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00003193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67669 -0.00013 0.00054 -0.00009 0.00045 2.67714 R2 2.51496 0.00012 -0.00069 0.00003 -0.00066 2.51430 R3 2.05172 0.00000 0.00003 0.00002 0.00004 2.05177 R4 6.26333 0.00014 0.00802 0.00981 0.01783 6.28116 R5 2.66553 0.00009 -0.00043 0.00005 -0.00039 2.66514 R6 2.05061 0.00000 -0.00002 -0.00001 -0.00002 2.05059 R7 2.66601 -0.00012 0.00028 -0.00006 0.00021 2.66622 R8 2.05286 0.00000 -0.00001 0.00000 -0.00001 2.05285 R9 2.67630 0.00019 -0.00053 0.00009 -0.00044 2.67586 R10 2.05071 -0.00001 0.00002 -0.00001 0.00001 2.05072 R11 2.51562 -0.00038 0.00074 -0.00019 0.00056 2.51617 R12 2.05376 0.00002 -0.00009 0.00002 -0.00006 2.05370 R13 6.49224 0.00005 -0.00455 0.00396 -0.00060 6.49163 R14 4.86954 -0.00009 0.00205 0.00520 0.00724 4.87678 R15 7.91230 -0.00004 0.00479 0.00952 0.01431 7.92662 R16 1.41472 0.00002 -0.00016 -0.00015 -0.00031 1.41441 R17 1.40838 0.00000 -0.00013 -0.00011 -0.00023 1.40814 A1 1.99987 0.00007 0.00012 0.00006 0.00020 2.00007 A2 2.17945 0.00009 -0.00141 0.00009 -0.00132 2.17813 A3 2.10387 -0.00016 0.00129 -0.00015 0.00112 2.10498 A4 1.30492 -0.00008 0.00409 0.00175 0.00586 1.31078 A5 2.07554 -0.00003 -0.00002 -0.00003 -0.00005 2.07548 A6 2.06880 0.00008 -0.00046 0.00008 -0.00038 2.06842 A7 2.13885 -0.00004 0.00048 -0.00004 0.00044 2.13928 A8 2.11299 0.00001 -0.00017 0.00004 -0.00014 2.11285 A9 2.08538 -0.00002 0.00027 -0.00005 0.00023 2.08560 A10 2.08482 0.00002 -0.00010 0.00001 -0.00009 2.08473 A11 2.07695 -0.00008 0.00031 -0.00011 0.00021 2.07716 A12 2.13735 0.00003 -0.00025 0.00007 -0.00018 2.13717 A13 2.06889 0.00005 -0.00006 0.00003 -0.00003 2.06886 A14 1.99839 0.00011 -0.00016 0.00013 -0.00002 1.99838 A15 2.18147 -0.00009 0.00006 -0.00013 -0.00010 2.18137 A16 2.10333 -0.00002 0.00010 0.00001 0.00011 2.10344 A17 0.08528 -0.00011 -0.00454 -0.00313 -0.00770 0.07757 A18 2.30263 -0.00007 -0.00008 -0.00009 -0.00020 2.30243 A19 3.13531 -0.00010 -0.00402 -0.00245 -0.00651 3.12880 A20 2.01839 -0.00001 -0.00400 -0.00296 -0.00697 2.01142 A21 1.19206 0.00002 0.00020 -0.00044 -0.00020 1.19186 A22 1.56468 -0.00005 -0.00754 -0.00610 -0.01368 1.55100 A23 1.52645 -0.00006 -0.01154 -0.00455 -0.01609 1.51036 A24 1.44608 0.00001 -0.00554 -0.00257 -0.00812 1.43796 A25 1.64813 -0.00003 -0.00757 -0.00383 -0.01140 1.63673 A26 3.04281 -0.00002 -0.00285 -0.00197 -0.00482 3.03799 A27 3.15630 0.00000 0.00252 0.00261 0.00508 3.16138 D1 -0.00081 0.00001 -0.00019 0.00007 -0.00016 -0.00097 D2 3.14110 0.00001 -0.00007 0.00008 -0.00004 3.14106 D3 3.13953 0.00001 -0.00054 0.00014 -0.00040 3.13913 D4 -0.00175 0.00002 -0.00043 0.00014 -0.00028 -0.00202 D5 1.56788 0.00000 -0.00846 0.00563 -0.00276 1.56512 D6 -1.65355 -0.00001 -0.01093 0.00393 -0.00696 -1.66050 D7 0.00095 -0.00002 -0.00022 -0.00030 -0.00044 0.00051 D8 -0.18690 0.00000 0.02106 -0.01069 0.01039 -0.17651 D9 -3.13945 -0.00002 0.00012 -0.00037 -0.00021 -3.13966 D10 2.95589 0.00000 0.02140 -0.01076 0.01062 2.96651 D11 -1.55514 0.00000 -0.00847 0.00522 -0.00324 -1.55838 D12 0.00028 0.00001 0.00016 0.00005 0.00020 0.00048 D13 -3.14090 0.00000 0.00007 -0.00002 0.00006 -3.14084 D14 3.14154 0.00000 0.00004 0.00004 0.00007 -3.14157 D15 0.00036 -0.00001 -0.00005 -0.00002 -0.00006 0.00029 D16 0.00028 -0.00001 0.00024 0.00001 0.00028 0.00056 D17 3.14155 -0.00001 -0.00017 -0.00009 -0.00023 3.14132 D18 3.14146 -0.00001 0.00033 0.00007 0.00042 -3.14131 D19 -0.00046 0.00000 -0.00008 -0.00002 -0.00009 -0.00054 D20 -0.00026 0.00000 -0.00056 -0.00018 -0.00075 -0.00101 D21 3.14063 -0.00001 -0.00074 -0.00036 -0.00104 3.13959 D22 -3.14154 0.00000 -0.00017 -0.00009 -0.00026 3.14138 D23 -0.00065 -0.00002 -0.00035 -0.00027 -0.00055 -0.00120 D24 2.29185 -0.00002 -0.01093 -0.00512 -0.01598 2.27587 D25 -0.84638 -0.00001 -0.00944 -0.00432 -0.01378 -0.86016 D26 -0.00041 0.00001 0.00061 0.00036 0.00091 0.00050 D27 3.00538 -0.00004 -0.00375 -0.00258 -0.00628 2.99910 D28 -3.14133 0.00003 0.00078 0.00053 0.00118 -3.14015 D29 -0.13554 -0.00002 -0.00358 -0.00241 -0.00601 -0.14155 D30 -0.82181 0.00002 -0.01012 -0.00591 -0.01605 -0.83786 D31 1.58531 0.00003 -0.00523 0.00725 0.00196 1.58727 D32 1.47855 0.00002 -0.00757 0.00568 -0.00195 1.47660 D33 -0.61455 0.00000 -0.02713 0.00796 -0.01916 -0.63371 D34 2.20792 -0.00002 -0.01003 -0.00527 -0.01533 2.19259 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.015634 0.001800 NO RMS Displacement 0.006323 0.001200 NO Predicted change in Energy=-2.121414D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:50:46 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042672 0.060680 -0.278952 2 6 0 0.046877 0.073865 1.134833 3 6 0 1.320324 0.014852 1.738063 4 6 0 2.493165 -0.055816 0.956980 5 6 0 2.378769 -0.066385 -0.454353 6 7 0 1.128098 -0.007349 -0.907382 7 1 0 1.399905 0.023669 2.821428 8 1 0 -0.970534 0.099926 -0.841430 9 1 0 -0.870712 0.128751 1.711474 10 1 0 3.484011 -0.101841 1.397154 11 1 0 3.214800 -0.116567 -1.146888 12 1 0 0.895116 0.306843 -3.458247 13 1 0 0.884959 -0.440184 -3.503593 14 1 0 4.844208 -0.213093 -2.841997 15 1 0 5.150641 0.316031 -2.416101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416680 0.000000 3 C 2.434791 1.410332 0.000000 4 C 2.823397 2.456171 1.410901 0.000000 5 C 2.431108 2.825403 2.435897 1.416002 0.000000 6 N 1.330510 2.312202 2.652513 2.311191 1.331502 7 H 3.419760 2.162824 1.086320 2.162800 3.420092 8 H 1.085748 2.222931 3.450950 3.905861 3.375695 9 H 2.156868 1.085125 2.194156 3.452390 3.909989 10 H 3.908099 3.451604 2.193485 1.085194 2.156593 11 H 3.375775 3.908740 3.453875 2.225019 1.086771 12 H 3.323848 4.676556 5.221849 4.709513 3.371039 13 H 3.392592 4.741480 5.279353 4.757182 3.416000 14 H 5.525012 6.237941 5.783310 4.470388 3.435223 15 H 5.621665 6.222233 5.658544 4.310235 3.417305 6 7 8 9 10 6 N 0.000000 7 H 3.738832 0.000000 8 H 2.102407 4.363637 0.000000 9 H 3.297298 2.529574 2.555018 0.000000 10 H 3.296989 2.527411 4.989482 4.372137 0.000000 11 H 2.103239 4.365896 4.202046 4.992176 2.558288 12 H 2.580681 6.306293 3.220434 5.465884 5.517637 13 H 2.643252 6.362879 3.289633 5.531998 5.557596 14 H 4.194585 6.632772 6.157230 7.315140 4.453416 15 H 4.308324 6.448660 6.324166 7.302646 4.182486 11 12 13 14 15 11 H 0.000000 12 H 3.301907 0.000000 13 H 3.329707 0.748471 0.000000 14 H 2.353229 4.030562 4.020564 0.000000 15 H 2.354894 4.381284 4.466603 0.745158 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8769649 3.5123471 2.0507804 Leave Link 202 at Thu Jun 5 22:50:48 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9503938999 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:50:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5961. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:50:52 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:50:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 22:50:54 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264301891421 DIIS: error= 4.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264301891421 IErMin= 1 ErrMin= 4.34D-04 ErrMax= 4.34D-04 EMaxC= 1.00D-01 BMatC= 4.27D-05 BMatP= 4.27D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.05D-05 MaxDP=8.86D-04 OVMax= 1.53D-03 Cycle 2 Pass 1 IDiag 1: E= -250.264325364707 Delta-E= -0.000023473286 Rises=F Damp=F DIIS: error= 4.16D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264325364707 IErMin= 2 ErrMin= 4.16D-05 ErrMax= 4.16D-05 EMaxC= 1.00D-01 BMatC= 5.78D-07 BMatP= 4.27D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.672D-01 0.107D+01 Coeff: -0.672D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.93D-04 DE=-2.35D-05 OVMax= 3.43D-04 Cycle 3 Pass 1 IDiag 1: E= -250.264325474788 Delta-E= -0.000000110081 Rises=F Damp=F DIIS: error= 7.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264325474788 IErMin= 2 ErrMin= 4.16D-05 ErrMax= 7.34D-05 EMaxC= 1.00D-01 BMatC= 8.29D-07 BMatP= 5.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.483D-01 0.648D+00 0.400D+00 Coeff: -0.483D-01 0.648D+00 0.400D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.41D-06 MaxDP=1.39D-04 DE=-1.10D-07 OVMax= 3.07D-04 Cycle 4 Pass 1 IDiag 1: E= -250.264325734929 Delta-E= -0.000000260140 Rises=F Damp=F DIIS: error= 1.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264325734929 IErMin= 4 ErrMin= 1.43D-05 ErrMax= 1.43D-05 EMaxC= 1.00D-01 BMatC= 4.09D-08 BMatP= 5.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-02 0.346D-01 0.175D+00 0.795D+00 Coeff: -0.494D-02 0.346D-01 0.175D+00 0.795D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.33D-06 MaxDP=3.72D-05 DE=-2.60D-07 OVMax= 8.00D-05 Cycle 5 Pass 1 IDiag 1: E= -250.264325753549 Delta-E= -0.000000018620 Rises=F Damp=F DIIS: error= 3.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264325753549 IErMin= 5 ErrMin= 3.75D-06 ErrMax= 3.75D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 4.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-02-0.518D-01-0.861D-02 0.108D+00 0.949D+00 Coeff: 0.346D-02-0.518D-01-0.861D-02 0.108D+00 0.949D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=2.82D-05 DE=-1.86D-08 OVMax= 6.29D-05 Cycle 6 Pass 1 IDiag 1: E= -250.264325755671 Delta-E= -0.000000002122 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264325755671 IErMin= 6 ErrMin= 2.48D-06 ErrMax= 2.48D-06 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-02-0.338D-01-0.292D-01-0.461D-01 0.555D+00 0.551D+00 Coeff: 0.256D-02-0.338D-01-0.292D-01-0.461D-01 0.555D+00 0.551D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.77D-07 MaxDP=1.21D-05 DE=-2.12D-09 OVMax= 2.92D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264325756366 Delta-E= -0.000000000696 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264325756366 IErMin= 7 ErrMin= 1.47D-06 ErrMax= 1.47D-06 EMaxC= 1.00D-01 BMatC= 1.85D-10 BMatP= 1.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-03 0.300D-03-0.110D-01-0.514D-01-0.351D-01 0.237D+00 Coeff-Com: 0.860D+00 Coeff: 0.103D-03 0.300D-03-0.110D-01-0.514D-01-0.351D-01 0.237D+00 Coeff: 0.860D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.00D-07 MaxDP=1.21D-05 DE=-6.96D-10 OVMax= 2.96D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264325756616 Delta-E= -0.000000000250 Rises=F Damp=F DIIS: error= 7.57D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264325756616 IErMin= 8 ErrMin= 7.57D-07 ErrMax= 7.57D-07 EMaxC= 1.00D-01 BMatC= 1.16D-10 BMatP= 1.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.594D-03 0.911D-02-0.509D-03-0.258D-01-0.165D+00 0.304D-01 Coeff-Com: 0.607D+00 0.545D+00 Coeff: -0.594D-03 0.911D-02-0.509D-03-0.258D-01-0.165D+00 0.304D-01 Coeff: 0.607D+00 0.545D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.98D-07 MaxDP=5.80D-06 DE=-2.50D-10 OVMax= 1.45D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264325756702 Delta-E= -0.000000000087 Rises=F Damp=F DIIS: error= 4.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264325756702 IErMin= 9 ErrMin= 4.01D-07 ErrMax= 4.01D-07 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 1.16D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-03 0.318D-02 0.327D-02 0.590D-02-0.466D-01-0.603D-01 Coeff-Com: -0.730D-01 0.173D+00 0.995D+00 Coeff: -0.246D-03 0.318D-02 0.327D-02 0.590D-02-0.466D-01-0.603D-01 Coeff: -0.730D-01 0.173D+00 0.995D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.43D-07 MaxDP=4.55D-06 DE=-8.67D-11 OVMax= 1.14D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264325756724 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264325756724 IErMin=10 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 1.03D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-04-0.417D-03 0.140D-02 0.673D-02 0.126D-01-0.301D-01 Coeff-Com: -0.142D+00-0.340D-01 0.405D+00 0.781D+00 Coeff: 0.110D-04-0.417D-03 0.140D-02 0.673D-02 0.126D-01-0.301D-01 Coeff: -0.142D+00-0.340D-01 0.405D+00 0.781D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.60D-08 MaxDP=1.43D-06 DE=-2.13D-11 OVMax= 3.62D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264325756727 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.59D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.264325756727 IErMin=11 ErrMin= 3.59D-08 ErrMax= 3.59D-08 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.339D-04-0.552D-03 0.118D-03 0.172D-02 0.105D-01-0.402D-02 Coeff-Com: -0.441D-01-0.310D-01 0.310D-01 0.306D+00 0.730D+00 Coeff: 0.339D-04-0.552D-03 0.118D-03 0.172D-02 0.105D-01-0.402D-02 Coeff: -0.441D-01-0.310D-01 0.310D-01 0.306D+00 0.730D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.87D-09 MaxDP=2.60D-07 DE=-3.30D-12 OVMax= 6.51D-07 SCF Done: E(UB+HF-LYP) = -250.264325757 A.U. after 11 cycles Convg = 0.9865D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487087773397D+02 PE=-1.025504681693D+03 EE= 2.985811846963D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:51:17 2008, MaxMem= 62914560 cpu: 41.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5961. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:51:19 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:51:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:51:27 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.35809121D+00-1.32621922D-03 3.72359968D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000340820 -0.000067338 0.000882624 2 6 -0.000225800 0.000019305 -0.000354193 3 6 0.000282202 -0.000007275 -0.000064872 4 6 0.000091887 0.000029519 0.000403998 5 6 -0.000764488 -0.000056367 -0.000304158 6 7 0.000765957 -0.000030469 -0.000329293 7 1 -0.000029264 -0.000000870 0.000008786 8 1 0.000150077 0.000030852 -0.000232835 9 1 0.000042472 -0.000019357 0.000081530 10 1 -0.000012279 -0.000001613 0.000001564 11 1 -0.000004409 0.000122087 -0.000045528 12 1 0.000053669 0.000180854 -0.000099473 13 1 -0.000038045 -0.000147001 0.000050264 14 1 0.000005968 -0.000127985 -0.000033674 15 1 0.000022873 0.000075659 0.000035260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882624 RMS 0.000254290 Leave Link 716 at Thu Jun 5 22:51:28 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000536825 RMS 0.000104225 Search for a local minimum. Step number 42 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 32 31 33 34 35 36 37 38 39 40 41 42 Trust test= 1.56D+00 RLast= 5.60D-02 DXMaxT set to 6.92D-01 Eigenvalues --- 0.00000 0.00024 0.00061 0.00119 0.00159 Eigenvalues --- 0.00323 0.00577 0.01081 0.01536 0.01603 Eigenvalues --- 0.01699 0.01981 0.02019 0.02171 0.04718 Eigenvalues --- 0.06120 0.08559 0.13045 0.15194 0.15896 Eigenvalues --- 0.15975 0.16004 0.16519 0.18716 0.22016 Eigenvalues --- 0.24222 0.35251 0.35348 0.35359 0.35392 Eigenvalues --- 0.35507 0.38537 0.39473 0.40852 0.43819 Eigenvalues --- 0.45330 0.46793 0.63329 0.803611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.41431116D-06. Quartic linear search produced a step of 1.23406. Iteration 1 RMS(Cart)= 0.01101618 RMS(Int)= 0.00282950 Iteration 2 RMS(Cart)= 0.00021260 RMS(Int)= 0.00010252 Iteration 3 RMS(Cart)= 0.00000553 RMS(Int)= 0.00010173 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67714 -0.00020 0.00056 -0.00025 0.00031 2.67745 R2 2.51430 0.00030 -0.00082 0.00017 -0.00064 2.51366 R3 2.05177 -0.00001 0.00005 0.00001 0.00007 2.05184 R4 6.28116 0.00016 0.02201 0.01345 0.03547 6.31663 R5 2.66514 0.00018 -0.00048 0.00013 -0.00037 2.66478 R6 2.05059 0.00001 -0.00003 -0.00001 -0.00003 2.05056 R7 2.66622 -0.00014 0.00026 -0.00021 0.00002 2.66624 R8 2.05285 0.00001 -0.00001 0.00001 0.00000 2.05285 R9 2.67586 0.00029 -0.00055 0.00028 -0.00026 2.67559 R10 2.05072 -0.00001 0.00001 -0.00003 -0.00001 2.05070 R11 2.51617 -0.00054 0.00069 -0.00044 0.00026 2.51644 R12 2.05370 0.00002 -0.00007 0.00006 -0.00001 2.05369 R13 6.49163 0.00009 -0.00075 0.01079 0.01002 6.50165 R14 4.87678 -0.00010 0.00894 0.01027 0.01920 4.89598 R15 7.92662 -0.00006 0.01766 0.01921 0.03690 7.96352 R16 1.41441 0.00014 -0.00038 -0.00012 -0.00051 1.41390 R17 1.40814 0.00008 -0.00029 -0.00008 -0.00037 1.40778 A1 2.00007 0.00004 0.00025 0.00018 0.00048 2.00055 A2 2.17813 0.00018 -0.00163 0.00046 -0.00118 2.17695 A3 2.10498 -0.00022 0.00138 -0.00063 0.00070 2.10568 A4 1.31078 -0.00016 0.00723 0.00055 0.00783 1.31862 A5 2.07548 -0.00004 -0.00007 -0.00003 -0.00010 2.07538 A6 2.06842 0.00011 -0.00047 0.00024 -0.00022 2.06820 A7 2.13928 -0.00008 0.00054 -0.00021 0.00032 2.13960 A8 2.11285 0.00002 -0.00017 0.00004 -0.00014 2.11271 A9 2.08560 -0.00004 0.00028 -0.00011 0.00017 2.08577 A10 2.08473 0.00002 -0.00010 0.00007 -0.00003 2.08470 A11 2.07716 -0.00011 0.00026 -0.00021 0.00006 2.07721 A12 2.13717 0.00005 -0.00022 0.00015 -0.00008 2.13709 A13 2.06886 0.00006 -0.00004 0.00006 0.00002 2.06888 A14 1.99838 0.00011 -0.00002 0.00031 0.00033 1.99870 A15 2.18137 -0.00009 -0.00012 -0.00034 -0.00052 2.18085 A16 2.10344 -0.00003 0.00014 0.00003 0.00019 2.10363 A17 0.07757 -0.00015 -0.00950 -0.00491 -0.01452 0.06306 A18 2.30243 -0.00004 -0.00025 -0.00029 -0.00062 2.30181 A19 3.12880 -0.00008 -0.00803 -0.00376 -0.01189 3.11692 A20 2.01142 0.00001 -0.00860 -0.00216 -0.01078 2.00064 A21 1.19186 0.00005 -0.00025 0.00155 0.00142 1.19328 A22 1.55100 -0.00004 -0.01689 -0.01223 -0.02920 1.52180 A23 1.51036 -0.00005 -0.01986 -0.00975 -0.02962 1.48073 A24 1.43796 0.00003 -0.01001 -0.00527 -0.01533 1.42264 A25 1.63673 -0.00003 -0.01407 -0.00741 -0.02150 1.61522 A26 3.03799 -0.00001 -0.00595 -0.00241 -0.00837 3.02963 A27 3.16138 0.00000 0.00627 0.00535 0.01149 3.17287 D1 -0.00097 0.00001 -0.00020 0.00015 -0.00018 -0.00116 D2 3.14106 0.00002 -0.00005 0.00005 -0.00016 3.14090 D3 3.13913 0.00002 -0.00049 0.00052 0.00007 3.13920 D4 -0.00202 0.00002 -0.00034 0.00042 0.00009 -0.00193 D5 1.56512 0.00001 -0.00341 0.00795 0.00475 1.56986 D6 -1.66050 -0.00001 -0.00859 0.00588 -0.00258 -1.66309 D7 0.00051 -0.00002 -0.00054 -0.00022 -0.00047 0.00004 D8 -0.17651 0.00000 0.01283 0.02058 0.03346 -0.14305 D9 -3.13966 -0.00002 -0.00027 -0.00057 -0.00071 -3.14037 D10 2.96651 0.00000 0.01310 0.02023 0.03322 2.99973 D11 -1.55838 0.00001 -0.00400 0.00668 0.00274 -1.55564 D12 0.00048 0.00000 0.00024 -0.00007 0.00012 0.00060 D13 -3.14084 0.00000 0.00007 -0.00007 0.00003 -3.14081 D14 -3.14157 0.00000 0.00009 0.00004 0.00009 -3.14148 D15 0.00029 -0.00001 -0.00008 0.00004 0.00001 0.00030 D16 0.00056 -0.00001 0.00035 0.00000 0.00051 0.00107 D17 3.14132 -0.00001 -0.00028 0.00003 -0.00014 3.14118 D18 -3.14131 -0.00001 0.00052 0.00001 0.00059 -3.14072 D19 -0.00054 0.00000 -0.00011 0.00004 -0.00006 -0.00060 D20 -0.00101 0.00001 -0.00093 -0.00003 -0.00101 -0.00202 D21 3.13959 -0.00001 -0.00128 -0.00007 -0.00120 3.13838 D22 3.14138 0.00001 -0.00033 -0.00006 -0.00039 3.14099 D23 -0.00120 -0.00001 -0.00068 -0.00010 -0.00058 -0.00179 D24 2.27587 -0.00001 -0.01972 -0.00790 -0.02735 2.24852 D25 -0.86016 -0.00001 -0.01701 -0.00728 -0.02438 -0.88454 D26 0.00050 0.00000 0.00112 0.00016 0.00108 0.00158 D27 2.99910 -0.00003 -0.00775 -0.00311 -0.01067 2.98843 D28 -3.14015 0.00002 0.00145 0.00019 0.00127 -3.13888 D29 -0.14155 -0.00001 -0.00741 -0.00307 -0.01048 -0.15203 D30 -0.83786 0.00002 -0.01981 -0.01103 -0.03091 -0.86877 D31 1.58727 0.00002 0.00241 0.01099 0.01323 1.60049 D32 1.47660 0.00002 -0.00241 0.00928 0.00666 1.48326 D33 -0.63371 -0.00001 -0.02365 -0.02498 -0.04864 -0.68235 D34 2.19259 -0.00002 -0.01891 -0.00725 -0.02628 2.16631 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.039358 0.001800 NO RMS Displacement 0.011089 0.001200 NO Predicted change in Energy=-3.624195D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:51:30 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048773 0.054813 -0.275258 2 6 0 0.047503 0.073625 1.138187 3 6 0 1.323728 0.017808 1.735368 4 6 0 2.492715 -0.055036 0.948704 5 6 0 2.371404 -0.070449 -0.461866 6 7 0 1.118452 -0.014693 -0.909382 7 1 0 1.408747 0.030894 2.818276 8 1 0 -0.980007 0.091358 -0.832389 9 1 0 -0.867485 0.130170 1.718756 10 1 0 3.485744 -0.098566 1.384167 11 1 0 3.204452 -0.121583 -1.157906 12 1 0 0.900151 0.317041 -3.469608 13 1 0 0.885130 -0.430506 -3.497090 14 1 0 4.865036 -0.220990 -2.827528 15 1 0 5.150157 0.319497 -2.401440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416845 0.000000 3 C 2.434696 1.410138 0.000000 4 C 2.822997 2.455915 1.410914 0.000000 5 C 2.430590 2.825145 2.435827 1.415862 0.000000 6 N 1.330172 2.312417 2.652904 2.311431 1.331641 7 H 3.419779 2.162755 1.086319 2.162792 3.419987 8 H 1.085785 2.222445 3.450504 3.905576 3.375711 9 H 2.156864 1.085109 2.194155 3.452279 3.909702 10 H 3.907688 3.451327 2.193445 1.085186 2.156474 11 H 3.375449 3.908514 3.453634 2.224591 1.086763 12 H 3.342617 4.692338 5.230748 4.711283 3.370644 13 H 3.389382 4.737252 5.269912 4.742404 3.398711 14 H 5.543975 6.246784 5.780822 4.462665 3.440525 15 H 5.623128 6.215021 5.643204 4.292521 3.411080 6 7 8 9 10 6 N 0.000000 7 H 3.739222 0.000000 8 H 2.102547 4.363159 0.000000 9 H 3.297278 2.529829 2.553920 0.000000 10 H 3.297192 2.527320 4.989201 4.372056 0.000000 11 H 2.103470 4.365527 4.202500 4.991917 2.557692 12 H 2.590841 6.314905 3.246667 5.484394 5.515174 13 H 2.631268 6.353811 3.294193 5.530919 5.540762 14 H 4.214111 6.624536 6.184065 7.324876 4.433487 15 H 4.311909 6.428598 6.331893 7.295469 4.156424 11 12 13 14 15 11 H 0.000000 12 H 3.293351 0.000000 13 H 3.308545 0.748203 0.000000 14 H 2.356917 4.052413 4.041269 0.000000 15 H 2.350892 4.382184 4.466923 0.744964 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8763777 3.5127761 2.0509250 Leave Link 202 at Thu Jun 5 22:51:32 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9575826861 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:51:39 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5961. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:51:41 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:51:49 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.310698108162 Leave Link 401 at Thu Jun 5 22:51:51 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264258671716 DIIS: error= 7.27D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264258671716 IErMin= 1 ErrMin= 7.27D-04 ErrMax= 7.27D-04 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.27D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=1.49D-03 OVMax= 2.53D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264325496473 Delta-E= -0.000066824757 Rises=F Damp=F DIIS: error= 7.30D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264325496473 IErMin= 2 ErrMin= 7.30D-05 ErrMax= 7.30D-05 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 1.21D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.680D-01 0.107D+01 Coeff: -0.680D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.72D-05 MaxDP=3.30D-04 DE=-6.68D-05 OVMax= 5.68D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264325881068 Delta-E= -0.000000384595 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264325881068 IErMin= 2 ErrMin= 7.30D-05 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 1.61D-06 IDIUse=3 WtCom= 4.72D-01 WtEn= 5.28D-01 Coeff-Com: -0.481D-01 0.638D+00 0.410D+00 Coeff-En: 0.000D+00 0.264D+00 0.736D+00 Coeff: -0.227D-01 0.440D+00 0.582D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=3.20D-04 DE=-3.85D-07 OVMax= 7.17D-04 Cycle 4 Pass 0 IDiag 1: E= -250.264326184287 Delta-E= -0.000000303219 Rises=F Damp=F DIIS: error= 9.57D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264326184287 IErMin= 2 ErrMin= 7.30D-05 ErrMax= 9.57D-05 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.604D-02 0.396D-01 0.429D+00 0.537D+00 Coeff: -0.604D-02 0.396D-01 0.429D+00 0.537D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.00D-06 MaxDP=1.44D-04 DE=-3.03D-07 OVMax= 3.10D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.264331179450 Delta-E= -0.000004995162 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264331179450 IErMin= 1 ErrMin= 2.19D-05 ErrMax= 2.19D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.00D-06 MaxDP=1.44D-04 DE=-5.00D-06 OVMax= 1.21D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264331237773 Delta-E= -0.000000058324 Rises=F Damp=F DIIS: error= 3.80D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264331237773 IErMin= 2 ErrMin= 3.80D-06 ErrMax= 3.80D-06 EMaxC= 1.00D-01 BMatC= 6.24D-09 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-01 0.963D+00 Coeff: 0.370D-01 0.963D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.79D-06 MaxDP=2.49D-05 DE=-5.83D-08 OVMax= 5.34D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264331238472 Delta-E= -0.000000000699 Rises=F Damp=F DIIS: error= 6.08D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264331238472 IErMin= 2 ErrMin= 3.80D-06 ErrMax= 6.08D-06 EMaxC= 1.00D-01 BMatC= 8.71D-09 BMatP= 6.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-01 0.561D+00 0.472D+00 Coeff: -0.325D-01 0.561D+00 0.472D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.93D-07 MaxDP=2.02D-05 DE=-6.99D-10 OVMax= 3.21D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264331241187 Delta-E= -0.000000002714 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264331241187 IErMin= 4 ErrMin= 2.12D-06 ErrMax= 2.12D-06 EMaxC= 1.00D-01 BMatC= 8.22D-10 BMatP= 6.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-01 0.236D+00 0.273D+00 0.514D+00 Coeff: -0.228D-01 0.236D+00 0.273D+00 0.514D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=6.46D-06 DE=-2.71D-09 OVMax= 1.66D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264331241579 Delta-E= -0.000000000393 Rises=F Damp=F DIIS: error= 1.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264331241579 IErMin= 5 ErrMin= 1.35D-06 ErrMax= 1.35D-06 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 8.22D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.189D-02-0.717D-01-0.389D-01 0.170D+00 0.939D+00 Coeff: 0.189D-02-0.717D-01-0.389D-01 0.170D+00 0.939D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.09D-07 MaxDP=9.69D-06 DE=-3.93D-10 OVMax= 2.33D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264331241755 Delta-E= -0.000000000176 Rises=F Damp=F DIIS: error= 7.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264331241755 IErMin= 6 ErrMin= 7.04D-07 ErrMax= 7.04D-07 EMaxC= 1.00D-01 BMatC= 5.93D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.885D-02-0.137D+00-0.127D+00-0.719D-01 0.620D+00 0.707D+00 Coeff: 0.885D-02-0.137D+00-0.127D+00-0.719D-01 0.620D+00 0.707D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=6.83D-06 DE=-1.76D-10 OVMax= 1.66D-05 Cycle 11 Pass 1 IDiag 1: E= -250.264331241823 Delta-E= -0.000000000068 Rises=F Damp=F DIIS: error= 2.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264331241823 IErMin= 7 ErrMin= 2.75D-07 ErrMax= 2.75D-07 EMaxC= 1.00D-01 BMatC= 7.48D-12 BMatP= 5.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D-02-0.402D-01-0.428D-01-0.663D-01 0.465D-01 0.313D+00 Coeff-Com: 0.787D+00 Coeff: 0.352D-02-0.402D-01-0.428D-01-0.663D-01 0.465D-01 0.313D+00 Coeff: 0.787D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.76D-08 MaxDP=2.79D-06 DE=-6.82D-11 OVMax= 6.89D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264331241832 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264331241832 IErMin= 8 ErrMin= 1.25D-07 ErrMax= 1.25D-07 EMaxC= 1.00D-01 BMatC= 3.21D-12 BMatP= 7.48D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-03 0.128D-03-0.321D-02-0.304D-01-0.941D-01 0.782D-01 Coeff-Com: 0.508D+00 0.541D+00 Coeff: 0.416D-03 0.128D-03-0.321D-02-0.304D-01-0.941D-01 0.782D-01 Coeff: 0.508D+00 0.541D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=8.74D-07 DE=-8.53D-12 OVMax= 2.25D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264331241833 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.93D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264331241833 IErMin= 9 ErrMin= 4.93D-08 ErrMax= 4.93D-08 EMaxC= 1.00D-01 BMatC= 3.70D-13 BMatP= 3.21D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.715D-03 0.104D-01 0.102D-01 0.671D-02-0.476D-01-0.490D-01 Coeff-Com: -0.463D-01 0.251D+00 0.866D+00 Coeff: -0.715D-03 0.104D-01 0.102D-01 0.671D-02-0.476D-01-0.490D-01 Coeff: -0.463D-01 0.251D+00 0.866D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=4.34D-07 DE=-1.31D-12 OVMax= 1.15D-06 Cycle 14 Pass 1 IDiag 1: E= -250.264331241834 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.43D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264331241834 IErMin=10 ErrMin= 1.43D-08 ErrMax= 1.43D-08 EMaxC= 1.00D-01 BMatC= 4.00D-14 BMatP= 3.70D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-03 0.499D-02 0.518D-02 0.588D-02-0.144D-01-0.304D-01 Coeff-Com: -0.637D-01 0.685D-01 0.387D+00 0.637D+00 Coeff: -0.383D-03 0.499D-02 0.518D-02 0.588D-02-0.144D-01-0.304D-01 Coeff: -0.637D-01 0.685D-01 0.387D+00 0.637D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.14D-09 MaxDP=6.79D-08 DE=-9.66D-13 OVMax= 1.77D-07 SCF Done: E(UB+HF-LYP) = -250.264331242 A.U. after 14 cycles Convg = 0.3140D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487099388011D+02 PE=-1.025519775882D+03 EE= 2.985879231531D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:52:14 2008, MaxMem= 62914560 cpu: 43.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5961. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:52:16 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:52:17 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:52:23 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.35140941D+00-2.70767651D-03 3.68270667D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000686716 -0.000002889 0.001044275 2 6 -0.000272064 0.000000975 -0.000473282 3 6 0.000350014 -0.000032016 -0.000016299 4 6 0.000093082 0.000064933 0.000443226 5 6 -0.000731334 -0.000082281 -0.000421119 6 7 0.001047692 -0.000013436 -0.000276136 7 1 -0.000037209 0.000002900 0.000012683 8 1 0.000197274 0.000017991 -0.000298780 9 1 0.000042686 -0.000028695 0.000095821 10 1 -0.000004270 -0.000001097 -0.000004685 11 1 -0.000025078 0.000104912 -0.000060705 12 1 0.000040736 0.000362123 -0.000067743 13 1 -0.000043812 -0.000344194 0.000019945 14 1 -0.000060097 -0.000229668 -0.000097944 15 1 0.000089096 0.000180442 0.000100744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001047692 RMS 0.000320358 Leave Link 716 at Thu Jun 5 22:52:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000586103 RMS 0.000134171 Search for a local minimum. Step number 43 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 33 34 35 36 37 38 39 40 41 42 43 Trust test= 1.51D+00 RLast= 1.20D-01 DXMaxT set to 6.92D-01 Eigenvalues --- 0.00001 0.00023 0.00034 0.00121 0.00159 Eigenvalues --- 0.00322 0.00607 0.01077 0.01534 0.01597 Eigenvalues --- 0.01699 0.01981 0.02020 0.02186 0.04739 Eigenvalues --- 0.06136 0.08527 0.12930 0.15167 0.15901 Eigenvalues --- 0.15953 0.16000 0.16748 0.17530 0.21698 Eigenvalues --- 0.23919 0.35251 0.35344 0.35356 0.35390 Eigenvalues --- 0.35512 0.38515 0.38888 0.40906 0.43451 Eigenvalues --- 0.45235 0.47109 0.60339 0.827951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.19767722D-06. Quartic linear search produced a step of 0.95313. Iteration 1 RMS(Cart)= 0.01381126 RMS(Int)= 0.00263320 Iteration 2 RMS(Cart)= 0.00023461 RMS(Int)= 0.00011962 Iteration 3 RMS(Cart)= 0.00000422 RMS(Int)= 0.00011958 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67745 -0.00027 0.00030 -0.00057 -0.00027 2.67718 R2 2.51366 0.00054 -0.00061 0.00082 0.00028 2.51394 R3 2.05184 -0.00001 0.00007 -0.00001 0.00005 2.05189 R4 6.31663 0.00015 0.03381 0.01273 0.04640 6.36303 R5 2.66478 0.00029 -0.00035 0.00066 0.00034 2.66511 R6 2.05056 0.00001 -0.00003 0.00001 -0.00002 2.05054 R7 2.66624 -0.00010 0.00002 -0.00008 -0.00003 2.66621 R8 2.05285 0.00001 0.00000 0.00001 0.00001 2.05286 R9 2.67559 0.00034 -0.00025 0.00054 0.00029 2.67588 R10 2.05070 -0.00001 -0.00001 -0.00003 -0.00005 2.05066 R11 2.51644 -0.00059 0.00025 -0.00092 -0.00061 2.51582 R12 2.05369 0.00001 -0.00001 0.00008 0.00007 2.05375 R13 6.50165 0.00007 0.00955 0.00979 0.01949 6.52114 R14 4.89598 -0.00010 0.01830 0.01359 0.03202 4.92800 R15 7.96352 -0.00005 0.03517 0.01649 0.05151 8.01503 R16 1.41390 0.00034 -0.00048 0.00008 -0.00040 1.41350 R17 1.40778 0.00022 -0.00035 0.00006 -0.00029 1.40748 A1 2.00055 -0.00003 0.00046 -0.00049 -0.00007 2.00048 A2 2.17695 0.00027 -0.00112 0.00150 0.00042 2.17737 A3 2.10568 -0.00024 0.00066 -0.00101 -0.00035 2.10533 A4 1.31862 -0.00022 0.00746 -0.00162 0.00590 1.32452 A5 2.07538 -0.00003 -0.00010 -0.00002 -0.00012 2.07526 A6 2.06820 0.00012 -0.00021 0.00047 0.00026 2.06846 A7 2.13960 -0.00009 0.00031 -0.00045 -0.00014 2.13947 A8 2.11271 0.00005 -0.00013 0.00034 0.00024 2.11295 A9 2.08577 -0.00006 0.00016 -0.00036 -0.00021 2.08556 A10 2.08470 0.00002 -0.00003 0.00002 -0.00002 2.08468 A11 2.07721 -0.00010 0.00005 -0.00045 -0.00039 2.07682 A12 2.13709 0.00005 -0.00007 0.00031 0.00023 2.13732 A13 2.06888 0.00005 0.00002 0.00014 0.00015 2.06904 A14 1.99870 0.00006 0.00031 -0.00007 0.00019 1.99890 A15 2.18085 -0.00005 -0.00049 0.00022 -0.00026 2.18059 A16 2.10363 -0.00002 0.00018 -0.00016 0.00007 2.10370 A17 0.06306 -0.00017 -0.01384 -0.00437 -0.01817 0.04489 A18 2.30181 0.00006 -0.00059 0.00068 0.00015 2.30196 A19 3.11692 -0.00001 -0.01133 -0.00244 -0.01373 3.10318 A20 2.00064 0.00002 -0.01027 -0.00083 -0.01122 1.98943 A21 1.19328 0.00008 0.00136 0.00214 0.00345 1.19673 A22 1.52180 -0.00002 -0.02783 -0.01269 -0.04046 1.48133 A23 1.48073 -0.00003 -0.02823 -0.00824 -0.03658 1.44415 A24 1.42264 0.00004 -0.01461 -0.00528 -0.01993 1.40270 A25 1.61522 -0.00002 -0.02050 -0.00655 -0.02700 1.58822 A26 3.02963 0.00001 -0.00797 -0.00134 -0.00934 3.02029 A27 3.17287 0.00000 0.01095 0.00586 0.01701 3.18988 D1 -0.00116 0.00002 -0.00017 0.00094 0.00084 -0.00032 D2 3.14090 0.00002 -0.00015 0.00107 0.00101 -3.14128 D3 3.13920 0.00002 0.00006 0.00013 0.00017 3.13936 D4 -0.00193 0.00002 0.00009 0.00027 0.00033 -0.00160 D5 1.56986 0.00001 0.00452 0.01322 0.01786 1.58773 D6 -1.66309 0.00000 -0.00246 0.01224 0.00978 -1.65330 D7 0.00004 -0.00001 -0.00045 -0.00169 -0.00246 -0.00242 D8 -0.14305 -0.00001 0.03189 -0.06398 -0.03209 -0.17513 D9 -3.14037 -0.00001 -0.00068 -0.00093 -0.00181 3.14100 D10 2.99973 -0.00001 0.03167 -0.06322 -0.03145 2.96829 D11 -1.55564 0.00002 0.00261 0.01224 0.01490 -1.54074 D12 0.00060 -0.00001 0.00011 0.00015 0.00036 0.00096 D13 -3.14081 -0.00001 0.00003 -0.00033 -0.00032 -3.14112 D14 -3.14148 -0.00001 0.00009 0.00001 0.00019 -3.14129 D15 0.00030 -0.00001 0.00001 -0.00047 -0.00049 -0.00019 D16 0.00107 -0.00002 0.00048 -0.00077 -0.00040 0.00067 D17 3.14118 0.00000 -0.00013 -0.00065 -0.00097 3.14021 D18 -3.14072 -0.00001 0.00056 -0.00029 0.00028 -3.14043 D19 -0.00060 0.00000 -0.00005 -0.00017 -0.00029 -0.00089 D20 -0.00202 0.00002 -0.00096 0.00025 -0.00077 -0.00279 D21 3.13838 0.00001 -0.00115 -0.00114 -0.00262 3.13576 D22 3.14099 0.00001 -0.00037 0.00014 -0.00022 3.14077 D23 -0.00179 -0.00001 -0.00056 -0.00125 -0.00207 -0.00386 D24 2.24852 0.00001 -0.02607 -0.00504 -0.03116 2.21736 D25 -0.88454 -0.00001 -0.02323 -0.00324 -0.02649 -0.91102 D26 0.00158 -0.00001 0.00103 0.00109 0.00242 0.00400 D27 2.98843 -0.00002 -0.01017 -0.00263 -0.01283 2.97559 D28 -3.13888 0.00001 0.00121 0.00241 0.00418 -3.13470 D29 -0.15203 0.00000 -0.00999 -0.00131 -0.01107 -0.16311 D30 -0.86877 0.00001 -0.02946 -0.00662 -0.03596 -0.90473 D31 1.60049 0.00001 0.01261 0.01649 0.02902 1.62951 D32 1.48326 0.00002 0.00635 0.01603 0.02231 1.50558 D33 -0.68235 -0.00002 -0.04636 0.06296 0.01663 -0.66573 D34 2.16631 -0.00002 -0.02505 -0.00212 -0.02724 2.13907 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.057418 0.001800 NO RMS Displacement 0.013741 0.001200 NO Predicted change in Energy=-4.394303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:52:26 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055598 0.048167 -0.270903 2 6 0 0.048178 0.073419 1.141767 3 6 0 1.327834 0.021066 1.732304 4 6 0 2.492762 -0.054179 0.939896 5 6 0 2.363550 -0.076068 -0.470042 6 7 0 1.108400 -0.024514 -0.910886 7 1 0 1.418527 0.039402 2.814682 8 1 0 -0.989596 0.081757 -0.823633 9 1 0 -0.863589 0.131865 1.727175 10 1 0 3.488196 -0.094241 1.370108 11 1 0 3.193055 -0.127191 -1.170357 12 1 0 0.903107 0.328247 -3.486533 13 1 0 0.872448 -0.419103 -3.490790 14 1 0 4.895420 -0.228602 -2.809842 15 1 0 5.154260 0.323357 -2.381959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416701 0.000000 3 C 2.434637 1.410317 0.000000 4 C 2.823233 2.456221 1.410897 0.000000 5 C 2.430508 2.825106 2.435667 1.416016 0.000000 6 N 1.330320 2.312368 2.652674 2.311435 1.331316 7 H 3.419642 2.162789 1.086325 2.162766 3.419914 8 H 1.085813 2.222576 3.450649 3.905807 3.375429 9 H 2.156889 1.085098 2.194228 3.452464 3.909658 10 H 3.907899 3.451662 2.193547 1.085162 2.156690 11 H 3.375428 3.908505 3.453472 2.224615 1.086799 12 H 3.367171 4.713492 5.245094 4.718742 3.375734 13 H 3.383384 4.731024 5.261353 4.731762 3.386145 14 H 5.570942 6.261165 5.781098 4.456874 3.450840 15 H 5.628047 6.208960 5.626729 4.273269 3.406322 6 7 8 9 10 6 N 0.000000 7 H 3.738999 0.000000 8 H 2.102496 4.363277 0.000000 9 H 3.297356 2.529678 2.554410 0.000000 10 H 3.297154 2.527486 4.989398 4.372259 0.000000 11 H 2.103249 4.365459 4.202195 4.991910 2.557763 12 H 2.607786 6.328854 3.276296 5.508406 5.517983 13 H 2.620550 6.345660 3.291169 5.526713 5.529557 14 H 4.241369 6.617845 6.218903 7.340343 4.412517 15 H 4.319034 6.406357 6.343005 7.289455 4.126519 11 12 13 14 15 11 H 0.000000 12 H 3.288762 0.000000 13 H 3.294668 0.747991 0.000000 14 H 2.365638 4.087365 4.084640 0.000000 15 H 2.348893 4.392313 4.484938 0.744809 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8697631 3.5130868 2.0500377 Leave Link 202 at Thu Jun 5 22:52:28 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9394152969 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:52:29 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:52:31 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:52:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.310513883986 Leave Link 401 at Thu Jun 5 22:52:34 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264247323399 DIIS: error= 7.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264247323399 IErMin= 1 ErrMin= 7.94D-04 ErrMax= 7.94D-04 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 1.54D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=1.75D-03 OVMax= 2.83D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264334811818 Delta-E= -0.000087488419 Rises=F Damp=F DIIS: error= 8.78D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264334811818 IErMin= 2 ErrMin= 8.78D-05 ErrMax= 8.78D-05 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 1.54D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.689D-01 0.107D+01 Coeff: -0.689D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.03D-05 MaxDP=3.43D-04 DE=-8.75D-05 OVMax= 7.20D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264335391285 Delta-E= -0.000000579467 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264335391285 IErMin= 2 ErrMin= 8.78D-05 ErrMax= 1.38D-04 EMaxC= 1.00D-01 BMatC= 2.52D-06 BMatP= 2.08D-06 IDIUse=3 WtCom= 4.59D-01 WtEn= 5.41D-01 Coeff-Com: -0.485D-01 0.629D+00 0.420D+00 Coeff-En: 0.000D+00 0.198D+00 0.802D+00 Coeff: -0.223D-01 0.396D+00 0.626D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=4.07D-04 DE=-5.79D-07 OVMax= 8.37D-04 Cycle 4 Pass 0 IDiag 1: E= -250.264335579954 Delta-E= -0.000000188668 Rises=F Damp=F DIIS: error= 1.25D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264335579954 IErMin= 2 ErrMin= 8.78D-05 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 2.08D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: -0.737D-02 0.562D-01 0.463D+00 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.450D+00 0.550D+00 Coeff: -0.736D-02 0.561D-01 0.463D+00 0.488D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=1.92D-04 DE=-1.89D-07 OVMax= 4.02D-04 Cycle 5 Pass 0 IDiag 1: E= -250.264336233275 Delta-E= -0.000000653322 Rises=F Damp=F DIIS: error= 7.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264336233275 IErMin= 5 ErrMin= 7.12D-06 ErrMax= 7.12D-06 EMaxC= 1.00D-01 BMatC= 5.19D-09 BMatP= 2.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.376D-02-0.520D-01-0.225D-01 0.178D-01 0.105D+01 Coeff: 0.376D-02-0.520D-01-0.225D-01 0.178D-01 0.105D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=5.47D-05 DE=-6.53D-07 OVMax= 1.18D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -250.264336900046 Delta-E= -0.000000666770 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264336900046 IErMin= 1 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.10D-06 MaxDP=5.47D-05 DE=-6.67D-07 OVMax= 1.14D-04 Cycle 7 Pass 1 IDiag 1: E= -250.264336955055 Delta-E= -0.000000055009 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264336955055 IErMin= 2 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 1.65D-08 BMatP= 1.10D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.155D+00 0.845D+00 Coeff: 0.155D+00 0.845D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=5.72D-05 DE=-5.50D-08 OVMax= 6.86D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264336948624 Delta-E= 0.000000006430 Rises=F Damp=F DIIS: error= 1.95D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264336955055 IErMin= 2 ErrMin= 1.17D-05 ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 4.18D-08 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.391D-01 0.633D+00 0.406D+00 Coeff: -0.391D-01 0.633D+00 0.406D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=3.42D-05 DE= 6.43D-09 OVMax= 4.12D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264336960349 Delta-E= -0.000000011725 Rises=F Damp=F DIIS: error= 9.93D-07 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264336960349 IErMin= 4 ErrMin= 9.93D-07 ErrMax= 9.93D-07 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 1.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.203D-01 0.260D+00 0.181D+00 0.579D+00 Coeff: -0.203D-01 0.260D+00 0.181D+00 0.579D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=3.34D-06 DE=-1.17D-08 OVMax= 8.29D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264336960485 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 5.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264336960485 IErMin= 5 ErrMin= 5.24D-07 ErrMax= 5.24D-07 EMaxC= 1.00D-01 BMatC= 3.30D-11 BMatP= 3.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02 0.113D-02 0.254D-02 0.180D+00 0.818D+00 Coeff: -0.163D-02 0.113D-02 0.254D-02 0.180D+00 0.818D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=3.51D-06 DE=-1.36D-10 OVMax= 8.63D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264336960530 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 3.42D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264336960530 IErMin= 6 ErrMin= 3.42D-07 ErrMax= 3.42D-07 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 3.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.524D-02-0.780D-01-0.544D-01-0.685D-01 0.474D+00 0.722D+00 Coeff: 0.524D-02-0.780D-01-0.544D-01-0.685D-01 0.474D+00 0.722D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=2.80D-06 DE=-4.50D-11 OVMax= 6.80D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264336960550 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264336960550 IErMin= 7 ErrMin= 1.69D-07 ErrMax= 1.69D-07 EMaxC= 1.00D-01 BMatC= 3.28D-12 BMatP= 1.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.274D-02-0.344D-01-0.250D-01-0.796D-01-0.264D-01 0.323D+00 Coeff-Com: 0.840D+00 Coeff: 0.274D-02-0.344D-01-0.250D-01-0.796D-01-0.264D-01 0.323D+00 Coeff: 0.840D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.00D-08 MaxDP=1.84D-06 DE=-1.98D-11 OVMax= 4.54D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264336960556 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.00D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264336960556 IErMin= 8 ErrMin= 1.00D-07 ErrMax= 1.00D-07 EMaxC= 1.00D-01 BMatC= 1.92D-12 BMatP= 3.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.290D-03-0.242D-04-0.448D-03-0.361D-01-0.166D+00 0.165D-01 Coeff-Com: 0.603D+00 0.582D+00 Coeff: 0.290D-03-0.242D-04-0.448D-03-0.361D-01-0.166D+00 0.165D-01 Coeff: 0.603D+00 0.582D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.12D-08 MaxDP=8.28D-07 DE=-6.65D-12 OVMax= 2.08D-06 Cycle 14 Pass 1 IDiag 1: E= -250.264336960556 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.45D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -250.264336960556 IErMin= 9 ErrMin= 2.45D-08 ErrMax= 2.45D-08 EMaxC= 1.00D-01 BMatC= 7.93D-14 BMatP= 1.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-03 0.494D-02 0.416D-02 0.335D-02-0.308D-01-0.470D-01 Coeff-Com: -0.545D-02 0.138D+00 0.933D+00 Coeff: -0.344D-03 0.494D-02 0.416D-02 0.335D-02-0.308D-01-0.470D-01 Coeff: -0.545D-02 0.138D+00 0.933D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.49D-09 MaxDP=2.81D-07 DE= 3.41D-13 OVMax= 7.23D-07 SCF Done: E(UB+HF-LYP) = -250.264336961 A.U. after 14 cycles Convg = 0.9494D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487101440890D+02 PE=-1.025482509920D+03 EE= 2.985686135738D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:52:57 2008, MaxMem= 62914560 cpu: 42.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:52:58 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:52:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:53:06 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34488314D+00-4.11819915D-03 3.65301215D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000633081 -0.000068063 0.000885064 2 6 -0.000135830 -0.000019490 -0.000399363 3 6 0.000297591 -0.000018106 0.000004911 4 6 -0.000023970 0.000036975 0.000370505 5 6 -0.000468937 -0.000024098 -0.000360308 6 7 0.000792310 0.000131392 -0.000282168 7 1 -0.000031835 0.000005215 0.000012293 8 1 0.000189666 0.000002645 -0.000265122 9 1 0.000031338 -0.000020965 0.000087192 10 1 0.000005104 -0.000001642 -0.000001504 11 1 -0.000023242 0.000021462 -0.000034981 12 1 0.000027847 0.000479949 -0.000034244 13 1 -0.000043540 -0.000480785 0.000004181 14 1 -0.000119096 -0.000315261 -0.000138579 15 1 0.000135677 0.000270771 0.000152122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000885064 RMS 0.000278963 Leave Link 716 at Thu Jun 5 22:53:07 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000482013 RMS 0.000119945 Search for a local minimum. Step number 44 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 33 34 35 36 37 38 39 40 41 42 43 44 Trust test= 1.30D+00 RLast= 1.40D-01 DXMaxT set to 6.92D-01 Eigenvalues --- 0.00003 0.00024 0.00029 0.00124 0.00161 Eigenvalues --- 0.00310 0.00635 0.01064 0.01532 0.01591 Eigenvalues --- 0.01698 0.01982 0.02020 0.02197 0.04751 Eigenvalues --- 0.06123 0.08537 0.12785 0.15023 0.15515 Eigenvalues --- 0.15924 0.15990 0.16090 0.17117 0.21510 Eigenvalues --- 0.23916 0.35251 0.35337 0.35355 0.35390 Eigenvalues --- 0.35520 0.38359 0.38616 0.41159 0.43401 Eigenvalues --- 0.45264 0.47763 0.57634 0.778771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.78512504D-06. Quartic linear search produced a step of 0.40325. Iteration 1 RMS(Cart)= 0.01019940 RMS(Int)= 0.00521067 Iteration 2 RMS(Cart)= 0.00053431 RMS(Int)= 0.00028693 Iteration 3 RMS(Cart)= 0.00003392 RMS(Int)= 0.00028578 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00028578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67718 -0.00021 -0.00011 -0.00034 -0.00043 2.67674 R2 2.51394 0.00045 0.00011 -0.00012 -0.00003 2.51391 R3 2.05189 -0.00003 0.00002 -0.00002 0.00001 2.05190 R4 6.36303 0.00012 0.01871 0.01812 0.03688 6.39991 R5 2.66511 0.00021 0.00014 -0.00043 -0.00029 2.66483 R6 2.05054 0.00002 -0.00001 0.00002 0.00002 2.05055 R7 2.66621 -0.00012 -0.00001 -0.00094 -0.00097 2.66524 R8 2.05286 0.00001 0.00000 0.00002 0.00002 2.05288 R9 2.67588 0.00029 0.00012 0.00053 0.00065 2.67653 R10 2.05066 0.00000 -0.00002 -0.00001 -0.00003 2.05063 R11 2.51582 -0.00040 -0.00025 -0.00034 -0.00061 2.51522 R12 2.05375 0.00000 0.00003 0.00008 0.00010 2.05386 R13 6.52114 0.00005 0.00786 0.01814 0.02598 6.54712 R14 4.92800 -0.00009 0.01291 0.01235 0.02522 4.95322 R15 8.01503 -0.00004 0.02077 0.02753 0.04832 8.06335 R16 1.41350 0.00048 -0.00016 0.00040 0.00023 1.41373 R17 1.40748 0.00034 -0.00012 0.00035 0.00023 1.40772 A1 2.00048 -0.00005 -0.00003 0.00131 0.00128 2.00176 A2 2.17737 0.00026 0.00017 0.00051 0.00068 2.17805 A3 2.10533 -0.00021 -0.00014 -0.00181 -0.00196 2.10337 A4 1.32452 -0.00020 0.00238 0.00007 0.00248 1.32699 A5 2.07526 0.00002 -0.00005 0.00011 0.00006 2.07532 A6 2.06846 0.00008 0.00010 0.00036 0.00048 2.06894 A7 2.13947 -0.00010 -0.00005 -0.00047 -0.00054 2.13893 A8 2.11295 0.00002 0.00010 -0.00045 -0.00036 2.11259 A9 2.08556 -0.00005 -0.00009 0.00004 -0.00005 2.08551 A10 2.08468 0.00002 -0.00001 0.00042 0.00041 2.08509 A11 2.07682 -0.00004 -0.00016 0.00003 -0.00014 2.07669 A12 2.13732 0.00002 0.00009 0.00011 0.00021 2.13754 A13 2.06904 0.00002 0.00006 -0.00014 -0.00008 2.06896 A14 1.99890 0.00002 0.00008 0.00116 0.00125 2.00015 A15 2.18059 -0.00002 -0.00011 -0.00160 -0.00171 2.17888 A16 2.10370 0.00000 0.00003 0.00045 0.00046 2.10416 A17 0.04489 -0.00010 -0.00733 -0.00525 -0.01273 0.03215 A18 2.30196 0.00004 0.00006 -0.00214 -0.00209 2.29986 A19 3.10318 0.00000 -0.00554 -0.00513 -0.01095 3.09223 A20 1.98943 0.00003 -0.00452 -0.00149 -0.00598 1.98344 A21 1.19673 0.00007 0.00139 0.00278 0.00438 1.20111 A22 1.48133 0.00000 -0.01632 -0.01229 -0.02880 1.45253 A23 1.44415 -0.00001 -0.01475 -0.01164 -0.02639 1.41776 A24 1.40270 0.00005 -0.00804 -0.00421 -0.01237 1.39033 A25 1.58822 0.00000 -0.01089 -0.00844 -0.01941 1.56881 A26 3.02029 0.00002 -0.00376 -0.00255 -0.00634 3.01395 A27 3.18988 0.00000 0.00686 0.00714 0.01361 3.20349 D1 -0.00032 0.00002 0.00034 -0.00118 -0.00124 -0.00155 D2 -3.14128 0.00002 0.00041 -0.00182 -0.00183 3.14008 D3 3.13936 0.00001 0.00007 0.00215 0.00230 -3.14152 D4 -0.00160 0.00001 0.00013 0.00151 0.00171 0.00011 D5 1.58773 0.00000 0.00720 0.00117 0.00865 1.59637 D6 -1.65330 0.00000 0.00394 -0.00125 0.00290 -1.65040 D7 -0.00242 -0.00001 -0.00099 0.00310 0.00302 0.00060 D8 -0.17513 -0.00001 -0.01294 0.13518 0.12228 -0.05286 D9 3.14100 -0.00001 -0.00073 -0.00008 -0.00036 3.14064 D10 2.96829 0.00000 -0.01268 0.13200 0.11890 3.08719 D11 -1.54074 0.00001 0.00601 -0.00164 0.00452 -1.53622 D12 0.00096 -0.00001 0.00015 -0.00074 -0.00084 0.00012 D13 -3.14112 -0.00001 -0.00013 0.00034 0.00030 -3.14082 D14 -3.14129 -0.00001 0.00008 -0.00007 -0.00022 -3.14151 D15 -0.00019 -0.00001 -0.00020 0.00100 0.00092 0.00073 D16 0.00067 -0.00001 -0.00016 0.00128 0.00165 0.00232 D17 3.14021 0.00000 -0.00039 0.00187 0.00184 -3.14114 D18 -3.14043 -0.00001 0.00011 0.00021 0.00051 -3.13992 D19 -0.00089 0.00000 -0.00012 0.00079 0.00070 -0.00019 D20 -0.00279 0.00001 -0.00031 0.00013 -0.00033 -0.00312 D21 3.13576 0.00000 -0.00106 0.00373 0.00309 3.13886 D22 3.14077 0.00001 -0.00009 -0.00043 -0.00051 3.14027 D23 -0.00386 0.00000 -0.00084 0.00317 0.00291 -0.00095 D24 2.21736 0.00001 -0.01257 -0.01207 -0.02379 2.19357 D25 -0.91102 -0.00001 -0.01068 -0.01722 -0.02811 -0.93913 D26 0.00400 0.00000 0.00098 -0.00257 -0.00222 0.00178 D27 2.97559 0.00000 -0.00518 -0.00126 -0.00594 2.96965 D28 -3.13470 0.00001 0.00169 -0.00599 -0.00547 -3.14017 D29 -0.16311 0.00001 -0.00447 -0.00468 -0.00920 -0.17230 D30 -0.90473 0.00000 -0.01450 -0.02553 -0.04033 -0.94506 D31 1.62951 0.00000 0.01170 0.00285 0.01429 1.64380 D32 1.50558 0.00001 0.00900 0.00007 0.00865 1.51422 D33 -0.66573 -0.00003 0.00670 -0.14925 -0.14261 -0.80834 D34 2.13907 -0.00001 -0.01099 -0.01754 -0.02881 2.11026 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.051470 0.001800 NO RMS Displacement 0.010406 0.001200 NO Predicted change in Energy=-2.603827D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:53:09 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060566 0.042512 -0.266823 2 6 0 0.048337 0.071284 1.145163 3 6 0 1.330119 0.023556 1.731103 4 6 0 2.491596 -0.051535 0.934537 5 6 0 2.356644 -0.075965 -0.475166 6 7 0 1.100476 -0.027192 -0.912445 7 1 0 1.424627 0.044342 2.813123 8 1 0 -0.996212 0.074470 -0.816862 9 1 0 -0.861107 0.129327 1.734228 10 1 0 3.488833 -0.089799 1.360681 11 1 0 3.184475 -0.130006 -1.177323 12 1 0 0.901758 0.337039 -3.500526 13 1 0 0.864259 -0.410018 -3.487282 14 1 0 4.922657 -0.239753 -2.797257 15 1 0 5.161058 0.325121 -2.374163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416472 0.000000 3 C 2.434353 1.410165 0.000000 4 C 2.822347 2.455394 1.410385 0.000000 5 C 2.429063 2.824080 2.435422 1.416358 0.000000 6 N 1.330302 2.313103 2.653989 2.312390 1.330995 7 H 3.419337 2.162635 1.086338 2.162568 3.419937 8 H 1.085817 2.222755 3.450585 3.904879 3.373578 9 H 2.156990 1.085106 2.193780 3.451498 3.908643 10 H 3.906982 3.451000 2.193196 1.085147 2.156937 11 H 3.374769 3.907662 3.452704 2.224003 1.086854 12 H 3.386687 4.730896 5.258489 4.727404 3.382317 13 H 3.381041 4.728311 5.257048 4.725379 3.378113 14 H 5.596006 6.276815 5.786338 4.457776 3.464586 15 H 5.637917 6.212085 5.623189 4.267949 3.410543 6 7 8 9 10 6 N 0.000000 7 H 3.740327 0.000000 8 H 2.101326 4.363274 0.000000 9 H 3.298057 2.528996 2.555254 0.000000 10 H 3.297767 2.527553 4.988417 4.371445 0.000000 11 H 2.103279 4.364759 4.201177 4.991104 2.556505 12 H 2.621129 6.342020 3.297466 5.527521 5.523267 13 H 2.613836 6.341573 3.290474 5.525572 5.522108 14 H 4.266939 6.617649 6.249296 7.356800 4.400771 15 H 4.330020 6.399038 6.356098 7.292715 4.113096 11 12 13 14 15 11 H 0.000000 12 H 3.290319 0.000000 13 H 3.285988 0.748115 0.000000 14 H 2.378551 4.122487 4.120160 0.000000 15 H 2.355089 4.405731 4.499105 0.744933 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8648145 3.5103896 2.0482571 Leave Link 202 at Thu Jun 5 22:53:11 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9204135230 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:53:12 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5958. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:53:14 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:53:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.310497960693 Leave Link 401 at Thu Jun 5 22:53:22 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264296588096 DIIS: error= 5.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264296588096 IErMin= 1 ErrMin= 5.58D-04 ErrMax= 5.58D-04 EMaxC= 1.00D-01 BMatC= 7.87D-05 BMatP= 7.87D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=1.23D-03 OVMax= 1.73D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264339832679 Delta-E= -0.000043244583 Rises=F Damp=F DIIS: error= 6.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264339832679 IErMin= 2 ErrMin= 6.08D-05 ErrMax= 6.08D-05 EMaxC= 1.00D-01 BMatC= 9.83D-07 BMatP= 7.87D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.691D-01 0.107D+01 Coeff: -0.691D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.07D-05 MaxDP=2.73D-04 DE=-4.32D-05 OVMax= 6.46D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264340274048 Delta-E= -0.000000441369 Rises=F Damp=F DIIS: error= 6.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264340274048 IErMin= 2 ErrMin= 6.08D-05 ErrMax= 6.97D-05 EMaxC= 1.00D-01 BMatC= 8.90D-07 BMatP= 9.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-01 0.589D+00 0.456D+00 Coeff: -0.450D-01 0.589D+00 0.456D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.25D-06 MaxDP=1.49D-04 DE=-4.41D-07 OVMax= 3.15D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -250.264339041900 Delta-E= 0.000001232148 Rises=F Damp=F DIIS: error= 2.66D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264339041900 IErMin= 1 ErrMin= 2.66D-05 ErrMax= 2.66D-05 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.25D-06 MaxDP=1.49D-04 DE= 1.23D-06 OVMax= 3.29D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264339023042 Delta-E= 0.000000018857 Rises=F Damp=F DIIS: error= 5.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -250.264339041900 IErMin= 1 ErrMin= 2.66D-05 ErrMax= 5.40D-05 EMaxC= 1.00D-01 BMatC= 4.25D-07 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.595D+00 0.405D+00 Coeff: 0.595D+00 0.405D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.02D-06 MaxDP=9.81D-05 DE= 1.89D-08 OVMax= 2.10D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264339149848 Delta-E= -0.000000126806 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264339149848 IErMin= 3 ErrMin= 1.25D-05 ErrMax= 1.25D-05 EMaxC= 1.00D-01 BMatC= 2.46D-08 BMatP= 2.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-01 0.178D+00 0.867D+00 Coeff: -0.454D-01 0.178D+00 0.867D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.96D-06 MaxDP=3.43D-05 DE=-1.27D-07 OVMax= 9.67D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264339160698 Delta-E= -0.000000010850 Rises=F Damp=F DIIS: error= 3.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264339160698 IErMin= 4 ErrMin= 3.20D-06 ErrMax= 3.20D-06 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 2.46D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-01 0.689D-01 0.374D+00 0.587D+00 Coeff: -0.295D-01 0.689D-01 0.374D+00 0.587D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.10D-07 MaxDP=1.20D-05 DE=-1.09D-08 OVMax= 3.09D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264339161660 Delta-E= -0.000000000961 Rises=F Damp=F DIIS: error= 2.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264339161660 IErMin= 5 ErrMin= 2.50D-06 ErrMax= 2.50D-06 EMaxC= 1.00D-01 BMatC= 6.13D-10 BMatP= 1.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.189D-02-0.386D-01-0.155D+00 0.394D+00 0.802D+00 Coeff: -0.189D-02-0.386D-01-0.155D+00 0.394D+00 0.802D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.09D-07 MaxDP=1.75D-05 DE=-9.61D-10 OVMax= 4.22D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264339162476 Delta-E= -0.000000000816 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264339162476 IErMin= 6 ErrMin= 1.22D-06 ErrMax= 1.22D-06 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 6.13D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.887D-02-0.413D-01-0.196D+00 0.616D-01 0.454D+00 0.713D+00 Coeff: 0.887D-02-0.413D-01-0.196D+00 0.616D-01 0.454D+00 0.713D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.96D-07 MaxDP=1.02D-05 DE=-8.16D-10 OVMax= 2.47D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264339162680 Delta-E= -0.000000000204 Rises=F Damp=F DIIS: error= 5.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264339162680 IErMin= 7 ErrMin= 5.87D-07 ErrMax= 5.87D-07 EMaxC= 1.00D-01 BMatC= 5.52D-11 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.584D-02-0.166D-01-0.853D-01-0.799D-01 0.588D-01 0.466D+00 Coeff-Com: 0.651D+00 Coeff: 0.584D-02-0.166D-01-0.853D-01-0.799D-01 0.588D-01 0.466D+00 Coeff: 0.651D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.03D-07 MaxDP=5.42D-06 DE=-2.04D-10 OVMax= 1.33D-05 Cycle 11 Pass 1 IDiag 1: E= -250.264339162729 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264339162729 IErMin= 8 ErrMin= 1.78D-07 ErrMax= 1.78D-07 EMaxC= 1.00D-01 BMatC= 2.71D-12 BMatP= 5.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-03 0.317D-02 0.136D-01-0.216D-01-0.564D-01-0.272D-01 Coeff-Com: 0.136D+00 0.952D+00 Coeff: -0.176D-03 0.317D-02 0.136D-01-0.216D-01-0.564D-01-0.272D-01 Coeff: 0.136D+00 0.952D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.90D-08 MaxDP=1.74D-06 DE=-4.88D-11 OVMax= 4.40D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264339162733 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 5.53D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264339162733 IErMin= 9 ErrMin= 5.53D-08 ErrMax= 5.53D-08 EMaxC= 1.00D-01 BMatC= 6.25D-13 BMatP= 2.71D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.425D-02 0.208D-01 0.427D-02-0.330D-01-0.971D-01 Coeff-Com: -0.509D-01 0.395D+00 0.757D+00 Coeff: -0.116D-02 0.425D-02 0.208D-01 0.427D-02-0.330D-01-0.971D-01 Coeff: -0.509D-01 0.395D+00 0.757D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.92D-08 MaxDP=5.64D-07 DE=-3.75D-12 OVMax= 1.44D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264339162735 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.07D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264339162735 IErMin=10 ErrMin= 2.07D-08 ErrMax= 2.07D-08 EMaxC= 1.00D-01 BMatC= 8.74D-14 BMatP= 6.25D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-03 0.130D-02 0.653D-02 0.390D-02-0.589D-02-0.346D-01 Coeff-Com: -0.355D-01 0.454D-01 0.287D+00 0.732D+00 Coeff: -0.421D-03 0.130D-02 0.653D-02 0.390D-02-0.589D-02-0.346D-01 Coeff: -0.355D-01 0.454D-01 0.287D+00 0.732D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.09D-09 MaxDP=1.33D-07 DE=-1.99D-12 OVMax= 3.53D-07 SCF Done: E(UB+HF-LYP) = -250.264339163 A.U. after 13 cycles Convg = 0.6085D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487115652285D+02 PE=-1.025444153595D+03 EE= 2.985478356804D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:53:45 2008, MaxMem= 62914560 cpu: 42.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5958. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:53:47 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:53:48 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:53:54 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.33879348D+00-5.40033132D-03 3.65821079D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001025114 0.000240939 0.000467424 2 6 -0.000255629 -0.000045869 -0.000346673 3 6 0.000160064 -0.000099847 0.000173542 4 6 0.000124380 0.000135781 -0.000003591 5 6 0.000157160 -0.000214695 -0.000351895 6 7 0.000869725 -0.000036189 0.000234452 7 1 -0.000016253 0.000013073 0.000007723 8 1 0.000070518 -0.000036446 -0.000127079 9 1 -0.000006752 -0.000034371 0.000012403 10 1 0.000024287 -0.000002120 -0.000035584 11 1 -0.000065957 0.000136045 -0.000069456 12 1 0.000015699 0.000384864 -0.000001270 13 1 -0.000037806 -0.000398735 0.000002852 14 1 -0.000110746 -0.000254319 -0.000064380 15 1 0.000096422 0.000211893 0.000101532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001025114 RMS 0.000263744 Leave Link 716 at Thu Jun 5 22:53:56 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000772574 RMS 0.000141252 Search for a local minimum. Step number 45 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 37 38 39 40 41 42 43 44 45 Trust test= 8.46D-01 RLast= 2.48D-01 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00008 0.00014 0.00026 0.00117 0.00160 Eigenvalues --- 0.00309 0.00639 0.01061 0.01532 0.01590 Eigenvalues --- 0.01702 0.01983 0.02021 0.02205 0.04938 Eigenvalues --- 0.06162 0.08744 0.12876 0.14004 0.15381 Eigenvalues --- 0.15934 0.15997 0.16017 0.18326 0.21443 Eigenvalues --- 0.23881 0.35251 0.35328 0.35354 0.35389 Eigenvalues --- 0.35519 0.37955 0.38572 0.41148 0.43369 Eigenvalues --- 0.45065 0.47452 0.54497 0.830521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.48576953D-06. Quartic linear search produced a step of -0.21995. Iteration 1 RMS(Cart)= 0.00653736 RMS(Int)= 0.00103875 Iteration 2 RMS(Cart)= 0.00013302 RMS(Int)= 0.00016466 Iteration 3 RMS(Cart)= 0.00000294 RMS(Int)= 0.00016465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67674 -0.00023 0.00010 -0.00076 -0.00067 2.67607 R2 2.51391 0.00077 0.00001 0.00128 0.00133 2.51523 R3 2.05190 0.00000 0.00000 -0.00002 -0.00002 2.05187 R4 6.39991 0.00001 -0.00811 0.02473 0.01652 6.41643 R5 2.66483 0.00040 0.00006 0.00102 0.00111 2.66593 R6 2.05055 0.00001 0.00000 0.00002 0.00002 2.05057 R7 2.66524 0.00026 0.00021 0.00006 0.00030 2.66554 R8 2.05288 0.00001 -0.00001 0.00001 0.00001 2.05289 R9 2.67653 0.00004 -0.00014 0.00066 0.00052 2.67705 R10 2.05063 0.00001 0.00001 -0.00003 -0.00002 2.05061 R11 2.51522 -0.00018 0.00013 -0.00117 -0.00101 2.51420 R12 2.05386 -0.00001 -0.00002 0.00007 0.00005 2.05390 R13 6.54712 -0.00011 -0.00571 0.01302 0.00742 6.55454 R14 4.95322 -0.00002 -0.00555 0.02549 0.02004 4.97325 R15 8.06335 0.00007 -0.01063 0.02970 0.01896 8.08231 R16 1.41373 0.00040 -0.00005 0.00028 0.00023 1.41396 R17 1.40772 0.00025 -0.00005 0.00017 0.00011 1.40783 A1 2.00176 -0.00024 -0.00028 -0.00097 -0.00130 2.00045 A2 2.17805 0.00022 -0.00015 0.00214 0.00201 2.18006 A3 2.10337 0.00002 0.00043 -0.00117 -0.00071 2.10267 A4 1.32699 -0.00011 -0.00055 -0.00174 -0.00230 1.32469 A5 2.07532 -0.00002 -0.00001 -0.00002 -0.00003 2.07529 A6 2.06894 0.00002 -0.00011 0.00058 0.00047 2.06941 A7 2.13893 0.00001 0.00012 -0.00056 -0.00044 2.13849 A8 2.11259 0.00011 0.00008 0.00054 0.00065 2.11323 A9 2.08551 -0.00007 0.00001 -0.00052 -0.00052 2.08499 A10 2.08509 -0.00003 -0.00009 -0.00002 -0.00012 2.08496 A11 2.07669 -0.00001 0.00003 -0.00056 -0.00053 2.07615 A12 2.13754 0.00005 -0.00005 0.00041 0.00036 2.13790 A13 2.06896 -0.00003 0.00002 0.00015 0.00017 2.06913 A14 2.00015 -0.00017 -0.00028 -0.00039 -0.00073 1.99942 A15 2.17888 0.00013 0.00038 0.00059 0.00100 2.17988 A16 2.10416 0.00004 -0.00010 -0.00020 -0.00028 2.10388 A17 0.03215 -0.00013 0.00280 -0.01025 -0.00730 0.02485 A18 2.29986 0.00034 0.00046 0.00140 0.00195 2.30181 A19 3.09223 0.00022 0.00241 -0.00603 -0.00353 3.08870 A20 1.98344 -0.00004 0.00132 -0.00237 -0.00112 1.98233 A21 1.20111 0.00008 -0.00096 0.00531 0.00416 1.20527 A22 1.45253 0.00000 0.00634 -0.02705 -0.02061 1.43192 A23 1.41776 0.00000 0.00581 -0.02276 -0.01698 1.40078 A24 1.39033 0.00004 0.00272 -0.01293 -0.01017 1.38016 A25 1.56881 -0.00001 0.00427 -0.01660 -0.01227 1.55654 A26 3.01395 0.00005 0.00140 -0.00311 -0.00171 3.01224 A27 3.20349 -0.00002 -0.00299 0.01219 0.00942 3.21291 D1 -0.00155 0.00004 0.00027 0.00159 0.00208 0.00052 D2 3.14008 0.00003 0.00040 0.00176 0.00239 -3.14072 D3 -3.14152 0.00000 -0.00051 0.00008 -0.00048 3.14119 D4 0.00011 -0.00001 -0.00038 0.00024 -0.00017 -0.00005 D5 1.59637 0.00000 -0.00190 0.01438 0.01235 1.60872 D6 -1.65040 0.00002 -0.00064 0.01184 0.01108 -1.63932 D7 0.00060 -0.00002 -0.00066 -0.00279 -0.00397 -0.00337 D8 -0.05286 -0.00004 -0.02690 -0.04633 -0.07324 -0.12610 D9 3.14064 0.00002 0.00008 -0.00134 -0.00153 3.13911 D10 3.08719 0.00000 -0.02615 -0.04488 -0.07081 3.01638 D11 -1.53622 0.00002 -0.00100 0.01230 0.01126 -1.52496 D12 0.00012 -0.00002 0.00018 0.00017 0.00049 0.00061 D13 -3.14082 -0.00002 -0.00007 -0.00067 -0.00079 3.14157 D14 -3.14151 -0.00001 0.00005 -0.00001 0.00016 -3.14135 D15 0.00073 -0.00001 -0.00020 -0.00084 -0.00111 -0.00038 D16 0.00232 -0.00003 -0.00036 -0.00122 -0.00185 0.00047 D17 -3.14114 0.00000 -0.00040 -0.00105 -0.00168 3.14037 D18 -3.13992 -0.00002 -0.00011 -0.00038 -0.00058 -3.14050 D19 -0.00019 0.00001 -0.00015 -0.00022 -0.00041 -0.00060 D20 -0.00312 0.00005 0.00007 0.00042 0.00054 -0.00258 D21 3.13886 0.00002 -0.00068 -0.00177 -0.00276 3.13609 D22 3.14027 0.00002 0.00011 0.00026 0.00037 3.14064 D23 -0.00095 0.00000 -0.00064 -0.00193 -0.00293 -0.00387 D24 2.19357 0.00005 0.00523 -0.01565 -0.01080 2.18277 D25 -0.93913 -0.00002 0.00618 -0.01357 -0.00729 -0.94642 D26 0.00178 -0.00003 0.00049 0.00177 0.00263 0.00442 D27 2.96965 0.00001 0.00131 -0.00558 -0.00451 2.96514 D28 -3.14017 0.00000 0.00120 0.00384 0.00578 -3.13440 D29 -0.17230 0.00003 0.00202 -0.00350 -0.00137 -0.17367 D30 -0.94506 -0.00001 0.00887 -0.02051 -0.01147 -0.95653 D31 1.64380 -0.00002 -0.00314 0.02168 0.01867 1.66247 D32 1.51422 0.00001 -0.00190 0.01996 0.01824 1.53247 D33 -0.80834 -0.00004 0.03137 0.03862 0.07000 -0.73833 D34 2.11026 -0.00003 0.00634 -0.01094 -0.00451 2.10575 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.030299 0.001800 NO RMS Displacement 0.006463 0.001200 NO Predicted change in Energy=-2.559314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:54:05 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062036 0.041645 -0.266220 2 6 0 0.048800 0.071814 1.145230 3 6 0 1.331915 0.024021 1.729653 4 6 0 2.492906 -0.051908 0.932175 5 6 0 2.356002 -0.079435 -0.477559 6 7 0 1.099416 -0.031861 -0.912130 7 1 0 1.427431 0.046649 2.811552 8 1 0 -0.997330 0.072981 -0.816868 9 1 0 -0.859547 0.130627 1.735925 10 1 0 3.490666 -0.088674 1.357192 11 1 0 3.182327 -0.131879 -1.181649 12 1 0 0.897189 0.339083 -3.509728 13 1 0 0.848225 -0.407112 -3.484209 14 1 0 4.936749 -0.239754 -2.789403 15 1 0 5.164240 0.327185 -2.362972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416116 0.000000 3 C 2.434527 1.410752 0.000000 4 C 2.823585 2.456492 1.410544 0.000000 5 C 2.430274 2.824801 2.435414 1.416633 0.000000 6 N 1.331005 2.312416 2.652583 2.311639 1.330460 7 H 3.419242 2.162842 1.086342 2.162638 3.419998 8 H 1.085804 2.223560 3.451457 3.905957 3.373899 9 H 2.156971 1.085115 2.194062 3.452285 3.909397 10 H 3.908215 3.452119 2.193544 1.085135 2.157281 11 H 3.375502 3.908305 3.453116 2.224848 1.086879 12 H 3.395427 4.739180 5.266817 4.735999 3.390773 13 H 3.374228 4.722304 5.253969 4.726055 3.379454 14 H 5.606558 6.282551 5.786733 4.456209 3.468513 15 H 5.638428 6.208094 5.614999 4.258842 3.406806 6 7 8 9 10 6 N 0.000000 7 H 3.738925 0.000000 8 H 2.101526 4.364126 0.000000 9 H 3.297898 2.528694 2.557159 0.000000 10 H 3.297139 2.527926 4.989468 4.372172 0.000000 11 H 2.102656 4.365453 4.200544 4.991782 2.557862 12 H 2.631732 6.350216 3.303257 5.535923 5.531366 13 H 2.611418 6.338610 3.278913 5.518645 5.524769 14 H 4.276973 6.615741 6.261149 7.362935 4.394114 15 H 4.330896 6.388908 6.357673 7.288731 4.100417 11 12 13 14 15 11 H 0.000000 12 H 3.295999 0.000000 13 H 3.290223 0.748235 0.000000 14 H 2.382122 4.143907 4.150517 0.000000 15 H 2.352498 4.418474 4.519331 0.744993 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8565490 3.5123647 2.0475889 Leave Link 202 at Thu Jun 5 22:54:07 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.8931998156 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:54:09 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5958. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:54:10 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:54:12 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.310421125361 Leave Link 401 at Thu Jun 5 22:54:14 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264330855699 DIIS: error= 2.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264330855699 IErMin= 1 ErrMin= 2.25D-04 ErrMax= 2.25D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 1.93D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.60D-05 MaxDP=7.58D-04 OVMax= 1.05D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264343061833 Delta-E= -0.000012206133 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264343061833 IErMin= 2 ErrMin= 3.73D-05 ErrMax= 3.73D-05 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 1.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-01 0.106D+01 Coeff: -0.591D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.78D-04 DE=-1.22D-05 OVMax= 4.58D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264343183683 Delta-E= -0.000000121850 Rises=F Damp=F DIIS: error= 4.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264343183683 IErMin= 2 ErrMin= 3.73D-05 ErrMax= 4.12D-05 EMaxC= 1.00D-01 BMatC= 3.56D-07 BMatP= 3.52D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-01 0.568D+00 0.478D+00 Coeff: -0.454D-01 0.568D+00 0.478D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.99D-06 MaxDP=1.56D-04 DE=-1.22D-07 OVMax= 2.21D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -250.264340777283 Delta-E= 0.000002406400 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264340777283 IErMin= 1 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D-01 BMatC= 1.58D-07 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.99D-06 MaxDP=1.56D-04 DE= 2.41D-06 OVMax= 2.58D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264340801729 Delta-E= -0.000000024446 Rises=F Damp=F DIIS: error= 3.52D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264340801729 IErMin= 1 ErrMin= 2.27D-05 ErrMax= 3.52D-05 EMaxC= 1.00D-01 BMatC= 1.72D-07 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D+00 0.486D+00 Coeff: 0.514D+00 0.486D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.71D-06 MaxDP=1.07D-04 DE=-2.44D-08 OVMax= 1.71D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264340845337 Delta-E= -0.000000043608 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264340845337 IErMin= 3 ErrMin= 1.69D-05 ErrMax= 1.69D-05 EMaxC= 1.00D-01 BMatC= 3.80D-08 BMatP= 1.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.243D-01 0.316D+00 0.708D+00 Coeff: -0.243D-01 0.316D+00 0.708D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=2.72D-05 DE=-4.36D-08 OVMax= 8.00D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264340857642 Delta-E= -0.000000012305 Rises=F Damp=F DIIS: error= 2.83D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264340857642 IErMin= 4 ErrMin= 2.83D-06 ErrMax= 2.83D-06 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 3.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.248D-01 0.168D+00 0.400D+00 0.457D+00 Coeff: -0.248D-01 0.168D+00 0.400D+00 0.457D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.70D-07 MaxDP=8.24D-06 DE=-1.23D-08 OVMax= 1.91D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264340858245 Delta-E= -0.000000000604 Rises=F Damp=F DIIS: error= 1.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264340858245 IErMin= 5 ErrMin= 1.19D-06 ErrMax= 1.19D-06 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.864D-02 0.318D-01 0.837D-01 0.206D+00 0.687D+00 Coeff: -0.864D-02 0.318D-01 0.837D-01 0.206D+00 0.687D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=6.32D-06 DE=-6.04D-10 OVMax= 2.31D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264340858396 Delta-E= -0.000000000151 Rises=F Damp=F DIIS: error= 7.63D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264340858396 IErMin= 6 ErrMin= 7.63D-07 ErrMax= 7.63D-07 EMaxC= 1.00D-01 BMatC= 4.33D-11 BMatP= 1.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.481D-02-0.418D-01-0.952D-01-0.487D-01 0.354D+00 0.827D+00 Coeff: 0.481D-02-0.418D-01-0.952D-01-0.487D-01 0.354D+00 0.827D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.71D-07 MaxDP=6.63D-06 DE=-1.51D-10 OVMax= 2.40D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264340858481 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 4.18D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264340858481 IErMin= 7 ErrMin= 4.18D-07 ErrMax= 4.18D-07 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 4.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.528D-02-0.372D-01-0.874D-01-0.920D-01 0.309D-01 0.577D+00 Coeff-Com: 0.603D+00 Coeff: 0.528D-02-0.372D-01-0.874D-01-0.920D-01 0.309D-01 0.577D+00 Coeff: 0.603D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.39D-07 MaxDP=3.39D-06 DE=-8.45D-11 OVMax= 1.22D-05 Cycle 11 Pass 1 IDiag 1: E= -250.264340858501 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264340858501 IErMin= 8 ErrMin= 1.22D-07 ErrMax= 1.22D-07 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 2.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-02-0.445D-02-0.115D-01-0.280D-01-0.761D-01 0.304D-01 Coeff-Com: 0.232D+00 0.857D+00 Coeff: 0.106D-02-0.445D-02-0.115D-01-0.280D-01-0.761D-01 0.304D-01 Coeff: 0.232D+00 0.857D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.52D-08 MaxDP=1.66D-06 DE=-2.03D-11 OVMax= 5.83D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264340858507 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 3.30D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264340858507 IErMin= 9 ErrMin= 3.30D-08 ErrMax= 3.30D-08 EMaxC= 1.00D-01 BMatC= 1.76D-13 BMatP= 1.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-03 0.230D-02 0.487D-02-0.265D-03-0.214D-01-0.487D-01 Coeff-Com: 0.102D-01 0.245D+00 0.808D+00 Coeff: -0.210D-03 0.230D-02 0.487D-02-0.265D-03-0.214D-01-0.487D-01 Coeff: 0.102D-01 0.245D+00 0.808D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=3.03D-07 DE=-6.54D-12 OVMax= 9.78D-07 Cycle 13 Pass 1 IDiag 1: E= -250.264340858507 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.59D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.264340858507 IErMin=10 ErrMin= 2.59D-08 ErrMax= 2.59D-08 EMaxC= 1.00D-01 BMatC= 8.52D-14 BMatP= 1.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.365D-03 0.239D-02 0.551D-02 0.584D-02 0.492D-02-0.371D-01 Coeff-Com: -0.423D-01-0.418D-01 0.458D+00 0.645D+00 Coeff: -0.365D-03 0.239D-02 0.551D-02 0.584D-02 0.492D-02-0.371D-01 Coeff: -0.423D-01-0.418D-01 0.458D+00 0.645D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.67D-09 MaxDP=1.21D-07 DE= 4.55D-13 OVMax= 3.02D-07 SCF Done: E(UB+HF-LYP) = -250.264340859 A.U. after 13 cycles Convg = 0.4673D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487095899762D+02 PE=-1.025387785849D+03 EE= 2.985206551990D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:54:36 2008, MaxMem= 62914560 cpu: 42.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5958. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:54:38 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:54:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:54:46 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.33938021D+00-5.31985677D-03 3.64506083D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290307 -0.000054756 0.000166781 2 6 0.000039276 -0.000034197 -0.000085131 3 6 0.000042978 -0.000015997 0.000059693 4 6 -0.000082689 0.000003981 -0.000000363 5 6 0.000216544 -0.000025741 -0.000095507 6 7 0.000071415 0.000196802 -0.000063834 7 1 -0.000002337 0.000006070 0.000003125 8 1 0.000039340 -0.000022468 -0.000041333 9 1 -0.000005775 -0.000003640 0.000009812 10 1 0.000015017 -0.000003018 -0.000006286 11 1 -0.000010297 0.000012287 0.000000102 12 1 0.000005041 0.000270244 0.000018592 13 1 -0.000021047 -0.000290533 -0.000004909 14 1 -0.000108525 -0.000223291 -0.000031687 15 1 0.000091365 0.000184256 0.000070946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290533 RMS 0.000106967 Leave Link 716 at Thu Jun 5 22:54:47 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000290689 RMS 0.000052641 Search for a local minimum. Step number 46 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 43 44 45 46 Trust test= 6.63D-01 RLast= 1.38D-01 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00007 0.00024 0.00031 0.00124 0.00160 Eigenvalues --- 0.00326 0.00612 0.01046 0.01532 0.01588 Eigenvalues --- 0.01701 0.01982 0.02021 0.02204 0.04925 Eigenvalues --- 0.06092 0.08808 0.12042 0.13723 0.15329 Eigenvalues --- 0.15921 0.15969 0.16007 0.18613 0.21490 Eigenvalues --- 0.24050 0.35250 0.35325 0.35354 0.35391 Eigenvalues --- 0.35517 0.37654 0.38574 0.41165 0.43546 Eigenvalues --- 0.44867 0.47192 0.53308 0.753671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.64169046D-06. Quartic linear search produced a step of -0.24943. Iteration 1 RMS(Cart)= 0.00540951 RMS(Int)= 0.00044263 Iteration 2 RMS(Cart)= 0.00030872 RMS(Int)= 0.00002778 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00002766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67607 -0.00004 0.00017 -0.00029 -0.00013 2.67595 R2 2.51523 0.00019 -0.00033 0.00049 0.00017 2.51540 R3 2.05187 -0.00001 0.00001 -0.00003 -0.00003 2.05184 R4 6.41643 0.00001 -0.00412 -0.00860 -0.01274 6.40369 R5 2.66593 0.00005 -0.00028 0.00022 -0.00005 2.66588 R6 2.05057 0.00001 0.00000 0.00003 0.00002 2.05059 R7 2.66554 0.00001 -0.00008 -0.00014 -0.00021 2.66533 R8 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R9 2.67705 0.00001 -0.00013 0.00026 0.00013 2.67718 R10 2.05061 0.00001 0.00001 0.00001 0.00002 2.05062 R11 2.51420 0.00008 0.00025 -0.00024 0.00002 2.51422 R12 2.05390 -0.00001 -0.00001 0.00001 -0.00001 2.05390 R13 6.55454 -0.00007 -0.00185 -0.00686 -0.00870 6.54584 R14 4.97325 -0.00002 -0.00500 -0.00719 -0.01217 4.96108 R15 8.08231 0.00004 -0.00473 -0.01619 -0.02094 8.06137 R16 1.41396 0.00029 -0.00006 0.00042 0.00037 1.41433 R17 1.40783 0.00021 -0.00003 0.00030 0.00027 1.40811 A1 2.00045 -0.00006 0.00033 -0.00015 0.00017 2.00063 A2 2.18006 0.00008 -0.00050 0.00086 0.00036 2.18042 A3 2.10267 -0.00001 0.00018 -0.00071 -0.00053 2.10214 A4 1.32469 -0.00003 0.00057 -0.00166 -0.00109 1.32361 A5 2.07529 0.00004 0.00001 0.00008 0.00009 2.07538 A6 2.06941 -0.00001 -0.00012 0.00019 0.00007 2.06948 A7 2.13849 -0.00002 0.00011 -0.00027 -0.00016 2.13833 A8 2.11323 0.00000 -0.00016 0.00004 -0.00012 2.11311 A9 2.08499 -0.00001 0.00013 -0.00012 0.00001 2.08500 A10 2.08496 0.00000 0.00003 0.00009 0.00011 2.08508 A11 2.07615 0.00005 0.00013 -0.00003 0.00011 2.07626 A12 2.13790 -0.00001 -0.00009 0.00009 0.00000 2.13789 A13 2.06913 -0.00003 -0.00004 -0.00006 -0.00010 2.06903 A14 1.99942 -0.00007 0.00018 -0.00007 0.00011 1.99953 A15 2.17988 0.00004 -0.00025 0.00008 -0.00017 2.17971 A16 2.10388 0.00003 0.00007 -0.00001 0.00007 2.10395 A17 0.02485 0.00000 0.00182 0.00529 0.00712 0.03197 A18 2.30181 0.00005 -0.00049 0.00013 -0.00035 2.30147 A19 3.08870 0.00002 0.00088 0.00414 0.00504 3.09374 A20 1.98233 0.00001 0.00028 0.00176 0.00203 1.98436 A21 1.20527 0.00004 -0.00104 -0.00250 -0.00355 1.20172 A22 1.43192 0.00001 0.00514 0.01331 0.01847 1.45039 A23 1.40078 0.00001 0.00423 0.01448 0.01870 1.41948 A24 1.38016 0.00004 0.00254 0.00804 0.01058 1.39074 A25 1.55654 0.00003 0.00306 0.00954 0.01262 1.56915 A26 3.01224 0.00003 0.00043 0.00289 0.00332 3.01556 A27 3.21291 -0.00001 -0.00235 -0.00483 -0.00713 3.20578 D1 0.00052 0.00001 -0.00052 0.00009 -0.00040 0.00013 D2 -3.14072 0.00001 -0.00060 -0.00005 -0.00061 -3.14133 D3 3.14119 -0.00001 0.00012 0.00040 0.00051 -3.14149 D4 -0.00005 -0.00001 0.00004 0.00026 0.00030 0.00024 D5 1.60872 -0.00001 -0.00308 0.00122 -0.00187 1.60686 D6 -1.63932 0.00001 -0.00276 0.00364 0.00086 -1.63846 D7 -0.00337 -0.00001 0.00099 0.00057 0.00147 -0.00190 D8 -0.12610 -0.00001 0.01827 0.00899 0.02726 -0.09884 D9 3.13911 0.00001 0.00038 0.00027 0.00061 3.13971 D10 3.01638 0.00000 0.01766 0.00869 0.02639 3.04277 D11 -1.52496 0.00000 -0.00281 0.00196 -0.00086 -1.52582 D12 0.00061 -0.00001 -0.00012 -0.00019 -0.00028 0.00033 D13 3.14157 -0.00001 0.00020 -0.00009 0.00010 -3.14151 D14 -3.14135 0.00000 -0.00004 -0.00004 -0.00006 -3.14141 D15 -0.00038 0.00000 0.00028 0.00005 0.00032 -0.00006 D16 0.00047 0.00000 0.00046 -0.00026 0.00016 0.00063 D17 3.14037 0.00000 0.00042 0.00038 0.00076 3.14112 D18 -3.14050 0.00000 0.00014 -0.00036 -0.00022 -3.14072 D19 -0.00060 0.00000 0.00010 0.00028 0.00037 -0.00023 D20 -0.00258 0.00001 -0.00013 0.00076 0.00063 -0.00195 D21 3.13609 0.00001 0.00069 0.00146 0.00209 3.13818 D22 3.14064 0.00000 -0.00009 0.00015 0.00006 3.14070 D23 -0.00387 0.00000 0.00073 0.00085 0.00151 -0.00236 D24 2.18277 0.00000 0.00269 0.00846 0.01109 2.19386 D25 -0.94642 -0.00001 0.00182 0.00612 0.00795 -0.93848 D26 0.00442 0.00000 -0.00066 -0.00100 -0.00159 0.00282 D27 2.96514 0.00002 0.00113 0.00362 0.00471 2.96985 D28 -3.13440 0.00000 -0.00144 -0.00166 -0.00298 -3.13737 D29 -0.17367 0.00002 0.00034 0.00296 0.00332 -0.17035 D30 -0.95653 -0.00001 0.00286 0.00808 0.01097 -0.94555 D31 1.66247 -0.00001 -0.00466 -0.00306 -0.00770 1.65477 D32 1.53247 0.00001 -0.00455 -0.00124 -0.00577 1.52670 D33 -0.73833 -0.00003 -0.01746 -0.00737 -0.02483 -0.76316 D34 2.10575 -0.00001 0.00112 0.00516 0.00629 2.11205 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.025177 0.001800 NO RMS Displacement 0.005714 0.001200 NO Predicted change in Energy=-1.085086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:54:48 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060083 0.043970 -0.266885 2 6 0 0.048282 0.071615 1.144741 3 6 0 1.330304 0.022898 1.731420 4 6 0 2.492557 -0.051830 0.935868 5 6 0 2.358206 -0.076995 -0.474226 6 7 0 1.102491 -0.027794 -0.911151 7 1 0 1.423836 0.043504 2.813532 8 1 0 -0.994186 0.076643 -0.819446 9 1 0 -0.861056 0.129488 1.734024 10 1 0 3.489565 -0.089966 1.362551 11 1 0 3.185839 -0.130221 -1.176713 12 1 0 0.900848 0.335218 -3.503392 13 1 0 0.854804 -0.411676 -3.490149 14 1 0 4.923425 -0.238068 -2.796376 15 1 0 5.162121 0.326597 -2.372807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416050 0.000000 3 C 2.434511 1.410725 0.000000 4 C 2.823432 2.456287 1.410433 0.000000 5 C 2.430174 2.824692 2.435453 1.416703 0.000000 6 N 1.331093 2.312560 2.652857 2.311783 1.330468 7 H 3.419208 2.162822 1.086342 2.162609 3.420075 8 H 1.085789 2.223690 3.451529 3.905766 3.373620 9 H 2.156967 1.085126 2.193952 3.452050 3.909303 10 H 3.908069 3.451952 2.193447 1.085144 2.157288 11 H 3.375521 3.908216 3.453070 2.224811 1.086876 12 H 3.388686 4.733022 5.261676 4.731847 3.386689 13 H 3.381429 4.729298 5.261153 4.733007 3.386447 14 H 5.595822 6.276570 5.786152 4.457965 3.463911 15 H 5.637925 6.212045 5.623143 4.268150 3.410196 6 7 8 9 10 6 N 0.000000 7 H 3.739199 0.000000 8 H 2.101279 4.364224 0.000000 9 H 3.298061 2.528529 2.557484 0.000000 10 H 3.297228 2.527923 4.989277 4.371962 0.000000 11 H 2.102702 4.365420 4.200363 4.991713 2.557682 12 H 2.625290 6.345245 3.295692 5.529662 5.528077 13 H 2.619150 6.345658 3.284795 5.525307 5.531199 14 H 4.265891 6.617966 6.247033 7.356619 4.401655 15 H 4.329275 6.399455 6.354174 7.292707 4.113864 11 12 13 14 15 11 H 0.000000 12 H 3.294124 0.000000 13 H 3.296199 0.748429 0.000000 14 H 2.377844 4.124276 4.130997 0.000000 15 H 2.354785 4.408711 4.510706 0.745139 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8602648 3.5107238 2.0476127 Leave Link 202 at Thu Jun 5 22:54:50 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.8930131128 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:54:52 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5957. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:54:53 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:54:55 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.310468594665 Leave Link 401 at Thu Jun 5 22:54:57 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264331831183 DIIS: error= 2.65D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264331831183 IErMin= 1 ErrMin= 2.65D-04 ErrMax= 2.65D-04 EMaxC= 1.00D-01 BMatC= 1.98D-05 BMatP= 1.98D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.57D-05 MaxDP=6.90D-04 OVMax= 1.02D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264343411747 Delta-E= -0.000011580564 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264343411747 IErMin= 2 ErrMin= 4.20D-05 ErrMax= 4.20D-05 EMaxC= 1.00D-01 BMatC= 3.28D-07 BMatP= 1.98D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-01 0.106D+01 Coeff: -0.606D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=1.19D-04 DE=-1.16D-05 OVMax= 3.70D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264343487311 Delta-E= -0.000000075564 Rises=F Damp=F DIIS: error= 5.68D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264343487311 IErMin= 2 ErrMin= 4.20D-05 ErrMax= 5.68D-05 EMaxC= 1.00D-01 BMatC= 4.18D-07 BMatP= 3.28D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.454D-01 0.610D+00 0.436D+00 Coeff: -0.454D-01 0.610D+00 0.436D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.40D-06 MaxDP=1.10D-04 DE=-7.56D-08 OVMax= 2.30D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -250.264342111094 Delta-E= 0.000001376218 Rises=F Damp=F DIIS: error= 2.24D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264342111094 IErMin= 1 ErrMin= 2.24D-05 ErrMax= 2.24D-05 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.40D-06 MaxDP=1.10D-04 DE= 1.38D-06 OVMax= 1.98D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264342134817 Delta-E= -0.000000023723 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264342134817 IErMin= 1 ErrMin= 2.24D-05 ErrMax= 3.60D-05 EMaxC= 1.00D-01 BMatC= 1.69D-07 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.522D+00 0.478D+00 Coeff: 0.522D+00 0.478D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.52D-06 MaxDP=7.61D-05 DE=-2.37D-08 OVMax= 1.59D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264342176999 Delta-E= -0.000000042183 Rises=F Damp=F DIIS: error= 1.64D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264342176999 IErMin= 3 ErrMin= 1.64D-05 ErrMax= 1.64D-05 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 1.49D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.339D-01 0.312D+00 0.722D+00 Coeff: -0.339D-01 0.312D+00 0.722D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=2.48D-05 DE=-4.22D-08 OVMax= 5.95D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264342188550 Delta-E= -0.000000011550 Rises=F Damp=F DIIS: error= 1.50D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264342188550 IErMin= 4 ErrMin= 1.50D-06 ErrMax= 1.50D-06 EMaxC= 1.00D-01 BMatC= 3.99D-10 BMatP= 3.52D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-01 0.118D+00 0.294D+00 0.610D+00 Coeff: -0.216D-01 0.118D+00 0.294D+00 0.610D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=4.96D-06 DE=-1.16D-08 OVMax= 1.48D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264342188731 Delta-E= -0.000000000181 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264342188731 IErMin= 5 ErrMin= 1.28D-06 ErrMax= 1.28D-06 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 3.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.129D-01 0.426D-01 0.399D+00 0.551D+00 Coeff: -0.542D-02 0.129D-01 0.426D-01 0.399D+00 0.551D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.00D-07 MaxDP=4.04D-06 DE=-1.81D-10 OVMax= 1.15D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264342188850 Delta-E= -0.000000000119 Rises=F Damp=F DIIS: error= 5.97D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264342188850 IErMin= 6 ErrMin= 5.97D-07 ErrMax= 5.97D-07 EMaxC= 1.00D-01 BMatC= 3.28D-11 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.539D-02-0.429D-01-0.100D+00-0.742D-01 0.265D+00 0.947D+00 Coeff: 0.539D-02-0.429D-01-0.100D+00-0.742D-01 0.265D+00 0.947D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.16D-07 MaxDP=5.27D-06 DE=-1.19D-10 OVMax= 1.44D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264342188908 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 2.33D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264342188908 IErMin= 7 ErrMin= 2.33D-07 ErrMax= 2.33D-07 EMaxC= 1.00D-01 BMatC= 4.08D-12 BMatP= 3.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-02-0.152D-01-0.388D-01-0.114D+00-0.346D-01 0.286D+00 Coeff-Com: 0.914D+00 Coeff: 0.291D-02-0.152D-01-0.388D-01-0.114D+00-0.346D-01 0.286D+00 Coeff: 0.914D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.44D-06 DE=-5.82D-11 OVMax= 6.55D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264342188918 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 7.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264342188918 IErMin= 8 ErrMin= 7.52D-08 ErrMax= 7.52D-08 EMaxC= 1.00D-01 BMatC= 5.49D-13 BMatP= 4.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.774D-04 0.118D-02 0.171D-02-0.196D-01-0.474D-01-0.363D-01 Coeff-Com: 0.219D+00 0.881D+00 Coeff: 0.774D-04 0.118D-02 0.171D-02-0.196D-01-0.474D-01-0.363D-01 Coeff: 0.219D+00 0.881D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.05D-08 MaxDP=7.94D-07 DE=-9.27D-12 OVMax= 1.98D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264342188920 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264342188920 IErMin= 9 ErrMin= 3.89D-08 ErrMax= 3.89D-08 EMaxC= 1.00D-01 BMatC= 3.66D-13 BMatP= 5.49D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.708D-03 0.480D-02 0.113D-01 0.169D-01-0.229D-01-0.939D-01 Coeff-Com: -0.847D-01 0.559D+00 0.610D+00 Coeff: -0.708D-03 0.480D-02 0.113D-01 0.169D-01-0.229D-01-0.939D-01 Coeff: -0.847D-01 0.559D+00 0.610D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=3.00D-07 DE=-2.96D-12 OVMax= 7.58D-07 Cycle 13 Pass 1 IDiag 1: E= -250.264342188921 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264342188921 IErMin=10 ErrMin= 1.37D-08 ErrMax= 1.37D-08 EMaxC= 1.00D-01 BMatC= 1.19D-14 BMatP= 3.66D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.241D-05-0.297D-03-0.589D-03 0.308D-02 0.681D-02 0.804D-02 Coeff-Com: -0.313D-01-0.155D+00-0.630D-02 0.118D+01 Coeff: 0.241D-05-0.297D-03-0.589D-03 0.308D-02 0.681D-02 0.804D-02 Coeff: -0.313D-01-0.155D+00-0.630D-02 0.118D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.56D-09 MaxDP=1.42D-07 DE=-7.39D-13 OVMax= 3.62D-07 SCF Done: E(UB+HF-LYP) = -250.264342189 A.U. after 13 cycles Convg = 0.4558D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487093445103D+02 PE=-1.025387405409D+03 EE= 2.985207055967D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:55:22 2008, MaxMem= 62914560 cpu: 44.9 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5957. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:55:23 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:55:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:55:31 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34148488D+00-5.07816933D-03 3.67512932D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000263454 0.000009390 0.000043789 2 6 -0.000014407 -0.000032250 -0.000053486 3 6 0.000008440 -0.000017286 0.000069200 4 6 -0.000010625 0.000009672 -0.000067329 5 6 0.000233942 -0.000076822 -0.000071368 6 7 0.000082796 0.000112560 0.000061045 7 1 0.000002060 0.000004053 0.000001782 8 1 0.000002377 -0.000022005 -0.000004846 9 1 -0.000009074 -0.000005019 -0.000007947 10 1 0.000012414 -0.000001925 -0.000011811 11 1 -0.000015026 0.000074542 -0.000015750 12 1 -0.000000086 0.000139540 0.000011531 13 1 -0.000014676 -0.000151593 0.000008695 14 1 -0.000064336 -0.000145599 0.000016129 15 1 0.000049653 0.000102741 0.000020366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263454 RMS 0.000076499 Leave Link 716 at Thu Jun 5 22:55:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189532 RMS 0.000042486 Search for a local minimum. Step number 47 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 36 37 38 39 40 41 42 43 44 45 46 47 Trust test= 1.23D+00 RLast= 6.71D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00007 0.00026 0.00031 0.00106 0.00159 Eigenvalues --- 0.00359 0.00539 0.01043 0.01533 0.01590 Eigenvalues --- 0.01700 0.01982 0.02020 0.02203 0.04860 Eigenvalues --- 0.05841 0.08650 0.11931 0.13742 0.15396 Eigenvalues --- 0.15945 0.15954 0.16016 0.18833 0.21577 Eigenvalues --- 0.24058 0.35250 0.35329 0.35355 0.35392 Eigenvalues --- 0.35517 0.37641 0.38579 0.41083 0.43460 Eigenvalues --- 0.44265 0.46500 0.53339 0.679231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.12385152D-06. Quartic linear search produced a step of 0.43780. Iteration 1 RMS(Cart)= 0.00152892 RMS(Int)= 0.00007200 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00001684 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67595 -0.00004 -0.00005 -0.00023 -0.00029 2.67566 R2 2.51540 0.00019 0.00007 0.00039 0.00047 2.51587 R3 2.05184 0.00000 -0.00001 -0.00002 -0.00003 2.05181 R4 6.40369 -0.00002 -0.00558 0.00790 0.00230 6.40599 R5 2.66588 0.00008 -0.00002 0.00019 0.00017 2.66605 R6 2.05059 0.00000 0.00001 0.00002 0.00003 2.05062 R7 2.66533 0.00008 -0.00009 -0.00006 -0.00015 2.66518 R8 2.05289 0.00000 0.00000 0.00000 0.00000 2.05289 R9 2.67718 -0.00004 0.00006 0.00015 0.00021 2.67739 R10 2.05062 0.00001 0.00001 0.00001 0.00002 2.05064 R11 2.51422 0.00007 0.00001 -0.00011 -0.00010 2.51412 R12 2.05390 -0.00001 0.00000 -0.00001 -0.00001 2.05389 R13 6.54584 -0.00009 -0.00381 -0.00088 -0.00467 6.54117 R14 4.96108 0.00000 -0.00533 0.00630 0.00098 4.96206 R15 8.06137 0.00005 -0.00917 0.00576 -0.00343 8.05794 R16 1.41433 0.00015 0.00016 0.00032 0.00048 1.41481 R17 1.40811 0.00011 0.00012 0.00022 0.00034 1.40845 A1 2.00063 -0.00008 0.00008 -0.00018 -0.00011 2.00051 A2 2.18042 0.00005 0.00016 0.00064 0.00081 2.18123 A3 2.10214 0.00003 -0.00023 -0.00046 -0.00069 2.10145 A4 1.32361 -0.00001 -0.00048 -0.00003 -0.00050 1.32310 A5 2.07538 0.00001 0.00004 0.00007 0.00011 2.07549 A6 2.06948 -0.00002 0.00003 0.00009 0.00013 2.06961 A7 2.13833 0.00001 -0.00007 -0.00017 -0.00024 2.13809 A8 2.11311 0.00002 -0.00005 0.00003 -0.00002 2.11309 A9 2.08500 -0.00001 0.00000 -0.00009 -0.00009 2.08491 A10 2.08508 -0.00001 0.00005 0.00006 0.00011 2.08518 A11 2.07626 0.00003 0.00005 0.00002 0.00007 2.07632 A12 2.13789 0.00000 0.00000 0.00007 0.00006 2.13796 A13 2.06903 -0.00003 -0.00004 -0.00008 -0.00013 2.06890 A14 1.99953 -0.00007 0.00005 -0.00015 -0.00011 1.99941 A15 2.17971 0.00005 -0.00008 0.00002 -0.00005 2.17966 A16 2.10395 0.00002 0.00003 0.00013 0.00016 2.10411 A17 0.03197 -0.00003 0.00312 -0.00361 -0.00047 0.03150 A18 2.30147 0.00009 -0.00015 0.00021 0.00007 2.30154 A19 3.09374 0.00005 0.00221 -0.00259 -0.00042 3.09332 A20 1.98436 -0.00001 0.00089 -0.00124 -0.00036 1.98400 A21 1.20172 0.00004 -0.00156 0.00190 0.00032 1.20204 A22 1.45039 -0.00001 0.00808 -0.00764 0.00046 1.45085 A23 1.41948 0.00000 0.00819 -0.00806 0.00013 1.41961 A24 1.39074 0.00003 0.00463 -0.00306 0.00157 1.39231 A25 1.56915 0.00002 0.00552 -0.00590 -0.00037 1.56878 A26 3.01556 0.00003 0.00145 -0.00063 0.00082 3.01638 A27 3.20578 -0.00001 -0.00312 0.00375 0.00065 3.20643 D1 0.00013 0.00001 -0.00017 0.00023 0.00007 0.00020 D2 -3.14133 0.00001 -0.00027 -0.00005 -0.00030 3.14156 D3 -3.14149 -0.00001 0.00022 0.00064 0.00085 -3.14063 D4 0.00024 -0.00001 0.00013 0.00036 0.00049 0.00073 D5 1.60686 0.00000 -0.00082 -0.00111 -0.00194 1.60492 D6 -1.63846 0.00001 0.00038 -0.00187 -0.00151 -1.63996 D7 -0.00190 -0.00001 0.00065 0.00026 0.00086 -0.00104 D8 -0.09884 -0.00002 0.01193 0.03021 0.04214 -0.05670 D9 3.13971 0.00001 0.00027 -0.00013 0.00011 3.13983 D10 3.04277 0.00000 0.01156 0.02982 0.04140 3.08417 D11 -1.52582 0.00000 -0.00038 -0.00237 -0.00275 -1.52857 D12 0.00033 -0.00001 -0.00012 -0.00026 -0.00037 -0.00004 D13 -3.14151 -0.00001 0.00004 -0.00017 -0.00013 3.14155 D14 -3.14141 0.00000 -0.00003 0.00003 0.00002 -3.14139 D15 -0.00006 0.00000 0.00014 0.00012 0.00026 0.00020 D16 0.00063 0.00000 0.00007 -0.00015 -0.00010 0.00053 D17 3.14112 0.00000 0.00033 0.00041 0.00072 -3.14135 D18 -3.14072 0.00000 -0.00010 -0.00024 -0.00034 -3.14106 D19 -0.00023 0.00000 0.00016 0.00032 0.00048 0.00025 D20 -0.00195 0.00001 0.00028 0.00055 0.00082 -0.00112 D21 3.13818 0.00001 0.00091 0.00149 0.00236 3.14054 D22 3.14070 0.00000 0.00003 0.00001 0.00004 3.14074 D23 -0.00236 0.00000 0.00066 0.00096 0.00158 -0.00078 D24 2.19386 0.00001 0.00486 -0.01013 -0.00531 2.18855 D25 -0.93848 -0.00001 0.00348 -0.01280 -0.00931 -0.94779 D26 0.00282 0.00000 -0.00070 -0.00065 -0.00131 0.00151 D27 2.96985 0.00002 0.00206 -0.00095 0.00109 2.97093 D28 -3.13737 0.00000 -0.00130 -0.00155 -0.00278 -3.14015 D29 -0.17035 0.00002 0.00145 -0.00185 -0.00038 -0.17073 D30 -0.94555 -0.00001 0.00480 -0.01625 -0.01143 -0.95698 D31 1.65477 -0.00001 -0.00337 0.00044 -0.00292 1.65185 D32 1.52670 0.00001 -0.00253 -0.00056 -0.00307 1.52362 D33 -0.76316 -0.00002 -0.01087 -0.04144 -0.05231 -0.81547 D34 2.11205 -0.00001 0.00276 -0.01224 -0.00949 2.10256 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005819 0.001800 NO RMS Displacement 0.001532 0.001200 NO Predicted change in Energy=-6.697023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:55:34 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060267 0.044402 -0.266561 2 6 0 0.048323 0.070996 1.144915 3 6 0 1.330497 0.022647 1.731505 4 6 0 2.492641 -0.051136 0.935847 5 6 0 2.358235 -0.075858 -0.474359 6 7 0 1.102523 -0.026195 -0.911078 7 1 0 1.424001 0.042587 2.813630 8 1 0 -0.993996 0.077628 -0.819689 9 1 0 -0.860867 0.128162 1.734521 10 1 0 3.489715 -0.089627 1.362368 11 1 0 3.185801 -0.130470 -1.176810 12 1 0 0.901539 0.335135 -3.504131 13 1 0 0.857115 -0.412106 -3.490626 14 1 0 4.922537 -0.241147 -2.793537 15 1 0 5.159156 0.328363 -2.375004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415897 0.000000 3 C 2.434536 1.410813 0.000000 4 C 2.823518 2.456280 1.410352 0.000000 5 C 2.430390 2.824767 2.435526 1.416812 0.000000 6 N 1.331341 2.312551 2.652848 2.311749 1.330415 7 H 3.419157 2.162847 1.086341 2.162601 3.420190 8 H 1.085773 2.223992 3.451794 3.905781 3.373465 9 H 2.156920 1.085141 2.193905 3.451962 3.909398 10 H 3.908164 3.451994 2.193420 1.085154 2.157314 11 H 3.375810 3.908294 3.453100 2.224879 1.086870 12 H 3.389905 4.734065 5.262465 4.732253 3.386797 13 H 3.382985 4.730304 5.261535 4.732749 3.385896 14 H 5.594237 6.274296 5.783454 4.455200 3.461437 15 H 5.636359 6.211012 5.622767 4.268028 3.408959 6 7 8 9 10 6 N 0.000000 7 H 3.739189 0.000000 8 H 2.101077 4.364510 0.000000 9 H 3.298169 2.528324 2.558176 0.000000 10 H 3.297160 2.528007 4.989290 4.371898 0.000000 11 H 2.102744 4.365490 4.200184 4.991819 2.557628 12 H 2.625810 6.346074 3.296300 5.531038 5.528281 13 H 2.619775 6.346003 3.286390 5.526800 5.530473 14 H 4.264078 6.615178 6.245243 7.354417 4.398577 15 H 4.327246 6.399608 6.351626 7.291704 4.114572 11 12 13 14 15 11 H 0.000000 12 H 3.294095 0.000000 13 H 3.294820 0.748683 0.000000 14 H 2.375354 4.123769 4.128294 0.000000 15 H 2.353789 4.404801 4.505603 0.745319 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8609765 3.5108092 2.0477671 Leave Link 202 at Thu Jun 5 22:55:36 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.8911890934 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:55:37 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5956. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:55:40 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:55:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 22:55:43 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264341852664 DIIS: error= 7.57D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264341852664 IErMin= 1 ErrMin= 7.57D-05 ErrMax= 7.57D-05 EMaxC= 1.00D-01 BMatC= 1.81D-06 BMatP= 1.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=2.88D-04 OVMax= 6.45D-04 Cycle 2 Pass 1 IDiag 1: E= -250.264343156506 Delta-E= -0.000001303841 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264343156506 IErMin= 2 ErrMin= 1.32D-05 ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 5.01D-08 BMatP= 1.81D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-01 0.105D+01 Coeff: -0.544D-01 0.105D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.32D-06 MaxDP=8.86D-05 DE=-1.30D-06 OVMax= 3.19D-04 Cycle 3 Pass 1 IDiag 1: E= -250.264343169412 Delta-E= -0.000000012907 Rises=F Damp=F DIIS: error= 2.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264343169412 IErMin= 2 ErrMin= 1.32D-05 ErrMax= 2.75D-05 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 5.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.534D-01 0.659D+00 0.395D+00 Coeff: -0.534D-01 0.659D+00 0.395D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.57D-06 MaxDP=6.49D-05 DE=-1.29D-08 OVMax= 8.99D-05 Cycle 4 Pass 1 IDiag 1: E= -250.264343197772 Delta-E= -0.000000028359 Rises=F Damp=F DIIS: error= 6.40D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264343197772 IErMin= 4 ErrMin= 6.40D-06 ErrMax= 6.40D-06 EMaxC= 1.00D-01 BMatC= 5.28D-09 BMatP= 5.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.978D-02 0.659D-01 0.190D+00 0.754D+00 Coeff: -0.978D-02 0.659D-01 0.190D+00 0.754D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=2.90D-05 DE=-2.84D-08 OVMax= 1.10D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264343201608 Delta-E= -0.000000003837 Rises=F Damp=F DIIS: error= 3.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264343201608 IErMin= 5 ErrMin= 3.12D-06 ErrMax= 3.12D-06 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 5.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.276D-02-0.470D-01 0.498D-02 0.158D+00 0.881D+00 Coeff: 0.276D-02-0.470D-01 0.498D-02 0.158D+00 0.881D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.55D-07 MaxDP=2.07D-05 DE=-3.84D-09 OVMax= 7.67D-05 Cycle 6 Pass 1 IDiag 1: E= -250.264343202587 Delta-E= -0.000000000978 Rises=F Damp=F DIIS: error= 1.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264343202587 IErMin= 6 ErrMin= 1.71D-06 ErrMax= 1.71D-06 EMaxC= 1.00D-01 BMatC= 3.01D-10 BMatP= 3.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D-02-0.560D-01-0.626D-01-0.152D+00 0.616D+00 0.649D+00 Coeff: 0.555D-02-0.560D-01-0.626D-01-0.152D+00 0.616D+00 0.649D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.92D-07 MaxDP=1.44D-05 DE=-9.78D-10 OVMax= 5.33D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264343203000 Delta-E= -0.000000000413 Rises=F Damp=F DIIS: error= 6.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264343203000 IErMin= 7 ErrMin= 6.97D-07 ErrMax= 6.97D-07 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 3.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.152D-02-0.114D-01-0.279D-01-0.982D-01 0.376D-01 0.245D+00 Coeff-Com: 0.854D+00 Coeff: 0.152D-02-0.114D-01-0.279D-01-0.982D-01 0.376D-01 0.245D+00 Coeff: 0.854D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.06D-07 MaxDP=7.57D-06 DE=-4.13D-10 OVMax= 2.77D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264343203070 Delta-E= -0.000000000070 Rises=F Damp=F DIIS: error= 3.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264343203070 IErMin= 8 ErrMin= 3.35D-07 ErrMax= 3.35D-07 EMaxC= 1.00D-01 BMatC= 1.84D-11 BMatP= 3.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-03 0.454D-02-0.496D-02-0.299D-01-0.108D+00 0.175D-01 Coeff-Com: 0.573D+00 0.548D+00 Coeff: -0.140D-03 0.454D-02-0.496D-02-0.299D-01-0.108D+00 0.175D-01 Coeff: 0.573D+00 0.548D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.72D-08 MaxDP=2.28D-06 DE=-6.99D-11 OVMax= 8.31D-06 Cycle 9 Pass 1 IDiag 1: E= -250.264343203080 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 5.10D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264343203080 IErMin= 9 ErrMin= 5.10D-08 ErrMax= 5.10D-08 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 1.84D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.303D-03 0.378D-02 0.236D-02 0.308D-02-0.529D-01-0.338D-01 Coeff-Com: 0.120D+00 0.244D+00 0.714D+00 Coeff: -0.303D-03 0.378D-02 0.236D-02 0.308D-02-0.529D-01-0.338D-01 Coeff: 0.120D+00 0.244D+00 0.714D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.39D-08 MaxDP=5.60D-07 DE=-9.66D-12 OVMax= 1.93D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264343203082 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.49D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264343203082 IErMin=10 ErrMin= 1.49D-08 ErrMax= 1.49D-08 EMaxC= 1.00D-01 BMatC= 8.56D-14 BMatP= 1.14D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.810D-04 0.681D-03 0.135D-02 0.496D-02-0.337D-02-0.133D-01 Coeff-Com: -0.318D-01 0.107D-01 0.232D+00 0.799D+00 Coeff: -0.810D-04 0.681D-03 0.135D-02 0.496D-02-0.337D-02-0.133D-01 Coeff: -0.318D-01 0.107D-01 0.232D+00 0.799D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.10D-09 MaxDP=9.93D-08 DE=-2.67D-12 OVMax= 2.60D-07 SCF Done: E(UB+HF-LYP) = -250.264343203 A.U. after 10 cycles Convg = 0.5095D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487086091158D+02 PE=-1.025383635316D+03 EE= 2.985194939035D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:56:03 2008, MaxMem= 62914560 cpu: 38.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1166 LenP2D= 5956. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:56:04 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:56:06 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:56:22 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34228893D+00-5.09062160D-03 3.67507862D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057903 0.000042048 -0.000153937 2 6 -0.000023019 -0.000025034 0.000042606 3 6 -0.000051110 -0.000008243 0.000048628 4 6 0.000041030 -0.000005656 -0.000120389 5 6 0.000204663 -0.000115593 0.000009011 6 7 -0.000036998 0.000053926 0.000121254 7 1 0.000009435 0.000001947 -0.000000065 8 1 -0.000041619 -0.000021496 0.000050446 9 1 -0.000009826 -0.000002649 -0.000022633 10 1 0.000005047 -0.000001796 -0.000007991 11 1 -0.000014243 0.000137813 -0.000023879 12 1 -0.000009589 -0.000036322 0.000017405 13 1 -0.000006454 0.000024959 0.000007571 14 1 -0.000018606 -0.000049803 0.000083602 15 1 0.000009193 0.000005899 -0.000051629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204663 RMS 0.000061046 Leave Link 716 at Thu Jun 5 22:56:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105319 RMS 0.000029932 Search for a local minimum. Step number 48 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 31 37 38 39 40 41 42 43 44 45 46 47 48 Trust test= 1.51D+00 RLast= 8.16D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00005 0.00024 0.00029 0.00104 0.00160 Eigenvalues --- 0.00250 0.00541 0.01043 0.01533 0.01591 Eigenvalues --- 0.01697 0.01983 0.02019 0.02206 0.04775 Eigenvalues --- 0.05734 0.08620 0.12665 0.13967 0.15623 Eigenvalues --- 0.15920 0.15994 0.16326 0.18227 0.21556 Eigenvalues --- 0.24078 0.35251 0.35341 0.35355 0.35391 Eigenvalues --- 0.35526 0.38429 0.38701 0.41454 0.44012 Eigenvalues --- 0.45615 0.52225 0.54296 0.632301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.89008799D-07. Quartic linear search produced a step of 0.89570. Iteration 1 RMS(Cart)= 0.00271835 RMS(Int)= 0.00043585 Iteration 2 RMS(Cart)= 0.00005044 RMS(Int)= 0.00003857 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00003857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67566 0.00001 -0.00026 0.00006 -0.00020 2.67546 R2 2.51587 0.00006 0.00042 -0.00001 0.00041 2.51628 R3 2.05181 0.00001 -0.00003 0.00000 -0.00003 2.05179 R4 6.40599 -0.00005 0.00206 0.00008 0.00214 6.40813 R5 2.66605 0.00004 0.00015 0.00003 0.00018 2.66623 R6 2.05062 0.00000 0.00002 0.00000 0.00002 2.05064 R7 2.66518 0.00011 -0.00014 0.00014 0.00001 2.66519 R8 2.05289 0.00000 0.00000 0.00000 -0.00001 2.05288 R9 2.67739 -0.00008 0.00019 -0.00012 0.00007 2.67746 R10 2.05064 0.00000 0.00002 0.00001 0.00002 2.05067 R11 2.51412 0.00007 -0.00009 0.00013 0.00003 2.51415 R12 2.05389 0.00000 -0.00001 -0.00002 -0.00003 2.05385 R13 6.54117 -0.00008 -0.00419 -0.00189 -0.00607 6.53510 R14 4.96206 0.00002 0.00088 0.00180 0.00269 4.96475 R15 8.05794 0.00006 -0.00307 0.00278 -0.00030 8.05764 R16 1.41481 -0.00002 0.00043 -0.00003 0.00040 1.41520 R17 1.40845 -0.00002 0.00031 -0.00004 0.00026 1.40871 A1 2.00051 -0.00005 -0.00010 -0.00013 -0.00024 2.00027 A2 2.18123 -0.00002 0.00072 -0.00013 0.00060 2.18183 A3 2.10145 0.00007 -0.00062 0.00026 -0.00035 2.10109 A4 1.32310 0.00003 -0.00045 -0.00049 -0.00094 1.32216 A5 2.07549 -0.00001 0.00010 -0.00001 0.00009 2.07559 A6 2.06961 -0.00002 0.00011 -0.00008 0.00003 2.06964 A7 2.13809 0.00003 -0.00021 0.00009 -0.00013 2.13796 A8 2.11309 0.00002 -0.00002 0.00002 0.00001 2.11310 A9 2.08491 0.00000 -0.00008 0.00003 -0.00005 2.08486 A10 2.08518 -0.00002 0.00010 -0.00005 0.00004 2.08522 A11 2.07632 0.00001 0.00006 0.00005 0.00010 2.07643 A12 2.13796 0.00000 0.00006 -0.00004 0.00002 2.13798 A13 2.06890 -0.00001 -0.00012 -0.00001 -0.00012 2.06878 A14 1.99941 -0.00005 -0.00010 -0.00016 -0.00027 1.99915 A15 2.17966 0.00004 -0.00004 0.00013 0.00010 2.17976 A16 2.10411 0.00001 0.00014 0.00003 0.00017 2.10427 A17 0.03150 -0.00004 -0.00042 -0.00249 -0.00292 0.02858 A18 2.30154 0.00008 0.00006 0.00022 0.00031 2.30185 A19 3.09332 0.00003 -0.00038 -0.00179 -0.00223 3.09109 A20 1.98400 -0.00001 -0.00032 0.00069 0.00037 1.98437 A21 1.20204 0.00003 0.00029 0.00276 0.00305 1.20509 A22 1.45085 -0.00001 0.00041 -0.00663 -0.00624 1.44460 A23 1.41961 0.00000 0.00011 -0.00707 -0.00695 1.41266 A24 1.39231 0.00003 0.00141 -0.00295 -0.00154 1.39077 A25 1.56878 0.00002 -0.00033 -0.00488 -0.00524 1.56354 A26 3.01638 0.00002 0.00073 0.00000 0.00074 3.01711 A27 3.20643 -0.00001 0.00058 0.00180 0.00233 3.20875 D1 0.00020 0.00001 0.00006 0.00005 0.00006 0.00026 D2 3.14156 0.00000 -0.00027 0.00000 -0.00032 3.14124 D3 -3.14063 -0.00001 0.00076 -0.00003 0.00074 -3.13989 D4 0.00073 -0.00001 0.00043 -0.00008 0.00036 0.00109 D5 1.60492 0.00000 -0.00174 -0.00182 -0.00353 1.60138 D6 -1.63996 0.00001 -0.00135 -0.00182 -0.00315 -1.64311 D7 -0.00104 -0.00001 0.00077 0.00008 0.00097 -0.00007 D8 -0.05670 -0.00002 0.03775 0.01148 0.04923 -0.00747 D9 3.13983 0.00001 0.00010 0.00016 0.00032 3.14015 D10 3.08417 0.00000 0.03708 0.01156 0.04858 3.13275 D11 -1.52857 0.00000 -0.00246 -0.00250 -0.00495 -1.53352 D12 -0.00004 0.00000 -0.00033 -0.00003 -0.00039 -0.00043 D13 3.14155 -0.00001 -0.00011 -0.00008 -0.00018 3.14137 D14 -3.14139 0.00000 0.00001 0.00002 0.00000 -3.14139 D15 0.00020 0.00000 0.00023 -0.00003 0.00022 0.00041 D16 0.00053 0.00000 -0.00009 -0.00010 -0.00012 0.00040 D17 -3.14135 0.00000 0.00064 0.00008 0.00077 -3.14058 D18 -3.14106 0.00000 -0.00030 -0.00005 -0.00033 -3.14140 D19 0.00025 0.00000 0.00043 0.00012 0.00056 0.00081 D20 -0.00112 0.00001 0.00074 0.00020 0.00092 -0.00020 D21 3.14054 0.00000 0.00212 0.00053 0.00271 -3.13994 D22 3.14074 0.00000 0.00004 0.00003 0.00007 3.14081 D23 -0.00078 0.00000 0.00141 0.00036 0.00185 0.00107 D24 2.18855 0.00000 -0.00475 -0.00806 -0.01270 2.17585 D25 -0.94779 -0.00001 -0.00834 -0.00910 -0.01745 -0.96524 D26 0.00151 0.00000 -0.00117 -0.00021 -0.00147 0.00004 D27 2.97093 0.00002 0.00098 -0.00013 0.00090 2.97184 D28 -3.14015 0.00000 -0.00249 -0.00052 -0.00317 3.13986 D29 -0.17073 0.00002 -0.00034 -0.00044 -0.00079 -0.17152 D30 -0.95698 -0.00001 -0.01023 -0.01026 -0.02054 -0.97752 D31 1.65185 -0.00001 -0.00262 -0.00001 -0.00265 1.64920 D32 1.52362 0.00001 -0.00275 -0.00002 -0.00282 1.52080 D33 -0.81547 -0.00002 -0.04685 -0.01895 -0.06582 -0.88129 D34 2.10256 -0.00001 -0.00850 -0.00743 -0.01596 2.08660 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.013912 0.001800 NO RMS Displacement 0.002721 0.001200 NO Predicted change in Energy=-6.875785D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:56:28 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060472 0.044804 -0.266789 2 6 0 0.048782 0.070353 1.144551 3 6 0 1.331306 0.022384 1.730639 4 6 0 2.493170 -0.050486 0.934482 5 6 0 2.358347 -0.074831 -0.475727 6 7 0 1.102394 -0.024608 -0.911746 7 1 0 1.425180 0.041709 2.812740 8 1 0 -0.994118 0.078486 -0.820002 9 1 0 -0.860130 0.126821 1.734673 10 1 0 3.490419 -0.089373 1.360589 11 1 0 3.185532 -0.131156 -1.178464 12 1 0 0.899044 0.335459 -3.506230 13 1 0 0.856573 -0.411988 -3.487209 14 1 0 4.925818 -0.245855 -2.786175 15 1 0 5.155107 0.331664 -2.374344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415793 0.000000 3 C 2.434597 1.410910 0.000000 4 C 2.823688 2.456372 1.410355 0.000000 5 C 2.430772 2.824973 2.435634 1.416849 0.000000 6 N 1.331557 2.312461 2.652698 2.311598 1.330433 7 H 3.419162 2.162903 1.086337 2.162626 3.420292 8 H 1.085760 2.224224 3.452030 3.905896 3.373581 9 H 2.156857 1.085151 2.193927 3.452008 3.909620 10 H 3.908348 3.452108 2.193444 1.085166 2.157280 11 H 3.376189 3.908479 3.453203 2.224953 1.086852 12 H 3.391037 4.735293 5.263997 4.733933 3.388488 13 H 3.379458 4.726349 5.257374 4.728687 3.382014 14 H 5.594182 6.271848 5.778760 4.449633 3.458225 15 H 5.632613 6.206888 5.618539 4.263834 3.404680 6 7 8 9 10 6 N 0.000000 7 H 3.739035 0.000000 8 H 2.101049 4.364764 0.000000 9 H 3.298176 2.528263 2.558643 0.000000 10 H 3.297023 2.528070 4.989411 4.371951 0.000000 11 H 2.102844 4.365596 4.200228 4.992024 2.557634 12 H 2.627232 6.347637 3.296350 5.532205 5.530067 13 H 2.616008 6.341807 3.283233 5.523173 5.526515 14 H 4.263918 6.609463 6.246333 7.352152 4.390957 15 H 4.323263 6.395488 6.347680 7.287596 4.110740 11 12 13 14 15 11 H 0.000000 12 H 3.296096 0.000000 13 H 3.291385 0.748894 0.000000 14 H 2.372021 4.131744 4.132529 0.000000 15 H 2.350225 4.404004 4.502097 0.745457 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8603163 3.5129004 2.0483913 Leave Link 202 at Thu Jun 5 22:56:30 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.8965466276 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:56:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5957. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119306 NUsed= 125940 NTot= 125972 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:56:33 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:56:34 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 22:56:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125939 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764478. IEnd= 161977 IEndB= 161977 NGot= 62914560 MDV= 55865454 LenX= 55865454 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= -250.264342442326 DIIS: error= 7.05D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264342442326 IErMin= 1 ErrMin= 7.05D-05 ErrMax= 7.05D-05 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 2.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.65D-05 MaxDP=2.84D-04 OVMax= 6.73D-04 Cycle 2 Pass 1 IDiag 1: E= -250.264344090850 Delta-E= -0.000001648524 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264344090850 IErMin= 2 ErrMin= 1.65D-05 ErrMax= 1.65D-05 EMaxC= 1.00D-01 BMatC= 7.09D-08 BMatP= 2.49D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-01 0.104D+01 Coeff: -0.406D-01 0.104D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.95D-06 MaxDP=1.04D-04 DE=-1.65D-06 OVMax= 3.40D-04 Cycle 3 Pass 1 IDiag 1: E= -250.264344104478 Delta-E= -0.000000013628 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264344104478 IErMin= 2 ErrMin= 1.65D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 7.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.478D-01 0.643D+00 0.405D+00 Coeff: -0.478D-01 0.643D+00 0.405D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.96D-06 MaxDP=8.10D-05 DE=-1.36D-08 OVMax= 9.56D-05 Cycle 4 Pass 1 IDiag 1: E= -250.264344141934 Delta-E= -0.000000037455 Rises=F Damp=F DIIS: error= 8.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264344141934 IErMin= 4 ErrMin= 8.66D-06 ErrMax= 8.66D-06 EMaxC= 1.00D-01 BMatC= 8.63D-09 BMatP= 7.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.138D-01 0.117D+00 0.211D+00 0.685D+00 Coeff: -0.138D-01 0.117D+00 0.211D+00 0.685D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=2.91D-05 DE=-3.75D-08 OVMax= 1.08D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264344146908 Delta-E= -0.000000004974 Rises=F Damp=F DIIS: error= 3.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264344146908 IErMin= 5 ErrMin= 3.22D-06 ErrMax= 3.22D-06 EMaxC= 1.00D-01 BMatC= 7.49D-10 BMatP= 8.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-04-0.220D-01 0.363D-01 0.239D+00 0.746D+00 Coeff: -0.485D-04-0.220D-01 0.363D-01 0.239D+00 0.746D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.60D-07 MaxDP=2.06D-05 DE=-4.97D-09 OVMax= 7.45D-05 Cycle 6 Pass 1 IDiag 1: E= -250.264344148158 Delta-E= -0.000000001250 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264344148158 IErMin= 6 ErrMin= 1.95D-06 ErrMax= 1.95D-06 EMaxC= 1.00D-01 BMatC= 3.98D-10 BMatP= 7.49D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.580D-02-0.637D-01-0.650D-01-0.136D+00 0.483D+00 0.775D+00 Coeff: 0.580D-02-0.637D-01-0.650D-01-0.136D+00 0.483D+00 0.775D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.97D-07 MaxDP=2.00D-05 DE=-1.25D-09 OVMax= 7.17D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264344148841 Delta-E= -0.000000000683 Rises=F Damp=F DIIS: error= 7.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264344148841 IErMin= 7 ErrMin= 7.36D-07 ErrMax= 7.36D-07 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 3.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.825D-02-0.211D-01-0.666D-01-0.386D-01 0.146D+00 Coeff-Com: 0.987D+00 Coeff: 0.115D-02-0.825D-02-0.211D-01-0.666D-01-0.386D-01 0.146D+00 Coeff: 0.987D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.60D-07 MaxDP=9.11D-06 DE=-6.83D-10 OVMax= 3.23D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264344148936 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 3.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264344148936 IErMin= 8 ErrMin= 3.22D-07 ErrMax= 3.22D-07 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 2.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-03 0.544D-02-0.240D-02-0.187D-01-0.108D+00-0.432D-01 Coeff-Com: 0.622D+00 0.545D+00 Coeff: -0.264D-03 0.544D-02-0.240D-02-0.187D-01-0.108D+00-0.432D-01 Coeff: 0.622D+00 0.545D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.51D-06 DE=-9.48D-11 OVMax= 8.91D-06 Cycle 9 Pass 1 IDiag 1: E= -250.264344148948 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 1.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264344148948 IErMin= 9 ErrMin= 1.19D-07 ErrMax= 1.19D-07 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 1.97D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-03 0.496D-02 0.336D-02 0.406D-02-0.515D-01-0.547D-01 Coeff-Com: 0.143D+00 0.311D+00 0.641D+00 Coeff: -0.377D-03 0.496D-02 0.336D-02 0.406D-02-0.515D-01-0.547D-01 Coeff: 0.143D+00 0.311D+00 0.641D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=7.05D-07 DE=-1.13D-11 OVMax= 2.38D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264344148950 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.92D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264344148950 IErMin=10 ErrMin= 2.92D-08 ErrMax= 2.92D-08 EMaxC= 1.00D-01 BMatC= 2.23D-13 BMatP= 2.86D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-04 0.796D-03 0.169D-02 0.505D-02 0.164D-02-0.116D-01 Coeff-Com: -0.645D-01 0.166D-01 0.236D+00 0.815D+00 Coeff: -0.899D-04 0.796D-03 0.169D-02 0.505D-02 0.164D-02-0.116D-01 Coeff: -0.645D-01 0.166D-01 0.236D+00 0.815D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=2.17D-07 DE=-1.93D-12 OVMax= 6.16D-07 Cycle 11 Pass 1 IDiag 1: E= -250.264344148950 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.38D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.264344148950 IErMin=11 ErrMin= 1.38D-08 ErrMax= 1.38D-08 EMaxC= 1.00D-01 BMatC= 3.91D-14 BMatP= 2.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-05-0.146D-03 0.389D-03 0.184D-02 0.580D-02 0.126D-03 Coeff-Com: -0.426D-01-0.223D-01 0.421D-01 0.349D+00 0.666D+00 Coeff: -0.147D-05-0.146D-03 0.389D-03 0.184D-02 0.580D-02 0.126D-03 Coeff: -0.426D-01-0.223D-01 0.421D-01 0.349D+00 0.666D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.11D-09 MaxDP=7.71D-08 DE=-8.53D-13 OVMax= 1.88D-07 SCF Done: E(UB+HF-LYP) = -250.264344149 A.U. after 11 cycles Convg = 0.3111D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487077893507D+02 PE=-1.025394641575D+03 EE= 2.985259614480D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:57:12 2008, MaxMem= 62914560 cpu: 50.7 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5957. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:57:13 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:57:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:57:21 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34335378D+00-5.03573094D-03 3.65018701D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171220 0.000073535 -0.000268125 2 6 -0.000015329 -0.000018813 0.000119756 3 6 -0.000084283 0.000007663 0.000002563 4 6 0.000070443 -0.000020256 -0.000107437 5 6 0.000076054 -0.000157502 0.000078056 6 7 -0.000133433 -0.000019200 0.000108604 7 1 0.000012590 -0.000002405 -0.000000963 8 1 -0.000062682 -0.000015448 0.000080929 9 1 -0.000005130 -0.000000743 -0.000023860 10 1 -0.000004796 -0.000002591 0.000000691 11 1 -0.000010020 0.000212350 -0.000032256 12 1 -0.000015462 -0.000176465 0.000025481 13 1 -0.000000973 0.000163757 -0.000006591 14 1 0.000015383 0.000025188 0.000133135 15 1 -0.000013582 -0.000069070 -0.000109983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268125 RMS 0.000090007 Leave Link 716 at Thu Jun 5 22:57:22 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163713 RMS 0.000035898 Search for a local minimum. Step number 49 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 38 40 41 42 43 44 45 46 47 48 49 Trust test= 1.38D+00 RLast= 1.03D-01 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00005 0.00023 0.00031 0.00093 0.00161 Eigenvalues --- 0.00196 0.00526 0.01043 0.01533 0.01591 Eigenvalues --- 0.01697 0.01983 0.02018 0.02202 0.04767 Eigenvalues --- 0.05645 0.08538 0.12456 0.13948 0.15082 Eigenvalues --- 0.15901 0.15999 0.16351 0.17666 0.21489 Eigenvalues --- 0.24144 0.35252 0.35336 0.35354 0.35392 Eigenvalues --- 0.35525 0.38306 0.38618 0.41370 0.43871 Eigenvalues --- 0.45649 0.52457 0.55052 0.705341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.16508195D-07. Quartic linear search produced a step of 0.51953. Iteration 1 RMS(Cart)= 0.00223662 RMS(Int)= 0.00016993 Iteration 2 RMS(Cart)= 0.00002528 RMS(Int)= 0.00003084 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67546 0.00006 -0.00010 0.00011 0.00001 2.67547 R2 2.51628 -0.00009 0.00021 -0.00010 0.00011 2.51639 R3 2.05179 0.00001 -0.00001 0.00001 0.00000 2.05179 R4 6.40813 -0.00005 0.00111 -0.00048 0.00063 6.40877 R5 2.66623 -0.00002 0.00010 -0.00003 0.00007 2.66631 R6 2.05064 -0.00001 0.00001 -0.00001 0.00000 2.05064 R7 2.66519 0.00007 0.00000 0.00013 0.00013 2.66532 R8 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R9 2.67746 -0.00008 0.00004 -0.00011 -0.00008 2.67738 R10 2.05067 0.00000 0.00001 0.00000 0.00001 2.05068 R11 2.51415 0.00003 0.00002 0.00012 0.00013 2.51428 R12 2.05385 0.00000 -0.00002 -0.00002 -0.00004 2.05382 R13 6.53510 -0.00005 -0.00315 -0.00448 -0.00763 6.52747 R14 4.96475 0.00003 0.00140 -0.00194 -0.00054 4.96421 R15 8.05764 0.00004 -0.00016 -0.00277 -0.00293 8.05470 R16 1.41520 -0.00016 0.00021 -0.00008 0.00013 1.41533 R17 1.40871 -0.00012 0.00014 -0.00007 0.00007 1.40878 A1 2.00027 0.00000 -0.00013 -0.00004 -0.00018 2.00009 A2 2.18183 -0.00008 0.00031 -0.00029 0.00002 2.18185 A3 2.10109 0.00007 -0.00018 0.00034 0.00016 2.10125 A4 1.32216 0.00005 -0.00049 0.00104 0.00055 1.32271 A5 2.07559 -0.00003 0.00005 -0.00004 0.00001 2.07560 A6 2.06964 -0.00001 0.00002 -0.00009 -0.00007 2.06957 A7 2.13796 0.00004 -0.00007 0.00012 0.00005 2.13801 A8 2.11310 0.00001 0.00000 0.00002 0.00003 2.11312 A9 2.08486 0.00001 -0.00002 0.00004 0.00001 2.08488 A10 2.08522 -0.00001 0.00002 -0.00006 -0.00004 2.08519 A11 2.07643 -0.00001 0.00005 0.00002 0.00007 2.07650 A12 2.13798 0.00000 0.00001 -0.00005 -0.00004 2.13794 A13 2.06878 0.00001 -0.00006 0.00003 -0.00004 2.06875 A14 1.99915 0.00001 -0.00014 -0.00008 -0.00022 1.99893 A15 2.17976 0.00002 0.00005 0.00009 0.00015 2.17991 A16 2.10427 -0.00002 0.00009 -0.00001 0.00007 2.10434 A17 0.02858 -0.00006 -0.00152 -0.00083 -0.00235 0.02623 A18 2.30185 0.00002 0.00016 0.00012 0.00029 2.30213 A19 3.09109 -0.00001 -0.00116 -0.00069 -0.00188 3.08921 A20 1.98437 -0.00001 0.00019 -0.00094 -0.00075 1.98362 A21 1.20509 0.00002 0.00159 -0.00014 0.00145 1.20655 A22 1.44460 0.00000 -0.00324 0.00018 -0.00308 1.44152 A23 1.41266 0.00000 -0.00361 0.00015 -0.00345 1.40920 A24 1.39077 0.00004 -0.00080 0.00096 0.00016 1.39093 A25 1.56354 0.00003 -0.00272 -0.00037 -0.00312 1.56042 A26 3.01711 0.00002 0.00038 0.00013 0.00051 3.01762 A27 3.20875 -0.00001 0.00121 -0.00072 0.00044 3.20920 D1 0.00026 0.00000 0.00003 0.00017 0.00016 0.00042 D2 3.14124 0.00000 -0.00017 0.00019 -0.00002 3.14122 D3 -3.13989 -0.00001 0.00039 -0.00015 0.00025 -3.13964 D4 0.00109 -0.00001 0.00019 -0.00013 0.00007 0.00116 D5 1.60138 0.00000 -0.00184 0.00020 -0.00162 1.59977 D6 -1.64311 0.00001 -0.00164 0.00023 -0.00138 -1.64450 D7 -0.00007 -0.00001 0.00051 -0.00023 0.00038 0.00031 D8 -0.00747 -0.00002 0.02558 -0.00213 0.02344 0.01597 D9 3.14015 0.00001 0.00017 0.00008 0.00030 3.14045 D10 3.13275 0.00000 0.02524 -0.00183 0.02336 -3.12708 D11 -1.53352 0.00000 -0.00257 0.00025 -0.00231 -1.53583 D12 -0.00043 0.00000 -0.00020 0.00005 -0.00018 -0.00061 D13 3.14137 0.00000 -0.00009 -0.00006 -0.00014 3.14123 D14 -3.14139 0.00000 0.00000 0.00003 0.00001 -3.14138 D15 0.00041 0.00000 0.00011 -0.00008 0.00005 0.00046 D16 0.00040 0.00000 -0.00006 -0.00026 -0.00026 0.00014 D17 -3.14058 0.00000 0.00040 -0.00011 0.00034 -3.14024 D18 -3.14140 0.00000 -0.00017 -0.00015 -0.00030 3.14149 D19 0.00081 0.00000 0.00029 0.00000 0.00030 0.00111 D20 -0.00020 0.00000 0.00048 0.00022 0.00069 0.00049 D21 -3.13994 0.00000 0.00141 0.00000 0.00145 -3.13848 D22 3.14081 0.00000 0.00003 0.00008 0.00011 3.14092 D23 0.00107 0.00000 0.00096 -0.00015 0.00088 0.00194 D24 2.17585 -0.00001 -0.00660 -0.00576 -0.01227 2.16359 D25 -0.96524 -0.00001 -0.00907 -0.00602 -0.01509 -0.98033 D26 0.00004 0.00000 -0.00077 0.00003 -0.00081 -0.00077 D27 2.97184 0.00002 0.00047 -0.00021 0.00031 2.97214 D28 3.13986 0.00001 -0.00165 0.00024 -0.00154 3.13832 D29 -0.17152 0.00002 -0.00041 0.00000 -0.00042 -0.17195 D30 -0.97752 0.00000 -0.01067 -0.00522 -0.01593 -0.99345 D31 1.64920 -0.00001 -0.00138 0.00007 -0.00132 1.64788 D32 1.52080 0.00001 -0.00147 0.00010 -0.00140 1.51940 D33 -0.88129 -0.00002 -0.03419 -0.00409 -0.03829 -0.91958 D34 2.08660 -0.00001 -0.00829 -0.00627 -0.01459 2.07201 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.011998 0.001800 NO RMS Displacement 0.002235 0.001200 NO Predicted change in Energy=-4.505242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:57:24 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060714 0.045223 -0.266980 2 6 0 0.049152 0.070174 1.144330 3 6 0 1.331968 0.022190 1.729869 4 6 0 2.493576 -0.050330 0.933183 5 6 0 2.358278 -0.074635 -0.476941 6 7 0 1.102041 -0.023882 -0.912289 7 1 0 1.426317 0.041191 2.811933 8 1 0 -0.994585 0.079189 -0.819792 9 1 0 -0.859544 0.126381 1.734810 10 1 0 3.490976 -0.089523 1.358924 11 1 0 3.185052 -0.131991 -1.180048 12 1 0 0.899398 0.335533 -3.506627 13 1 0 0.857652 -0.411948 -3.484907 14 1 0 4.926861 -0.249313 -2.779826 15 1 0 5.150525 0.335124 -2.374650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415799 0.000000 3 C 2.434645 1.410948 0.000000 4 C 2.823812 2.456483 1.410426 0.000000 5 C 2.431043 2.825164 2.435713 1.416808 0.000000 6 N 1.331615 2.312380 2.652543 2.311457 1.330502 7 H 3.419207 2.162943 1.086336 2.162665 3.420330 8 H 1.085758 2.224240 3.452082 3.906016 3.373856 9 H 2.156822 1.085153 2.193993 3.452137 3.909813 10 H 3.908480 3.452203 2.193489 1.085172 2.157226 11 H 3.376403 3.908641 3.453304 2.224984 1.086832 12 H 3.391373 4.735476 5.263667 4.733097 3.387561 13 H 3.377493 4.723976 5.254269 4.725096 3.378390 14 H 5.592589 6.268422 5.773588 4.443749 3.454187 15 H 5.628794 6.203017 5.614836 4.260248 3.400859 6 7 8 9 10 6 N 0.000000 7 H 3.738879 0.000000 8 H 2.101195 4.364818 0.000000 9 H 3.298110 2.528361 2.558605 0.000000 10 H 3.296927 2.528070 4.989542 4.372063 0.000000 11 H 2.102931 4.365668 4.200446 4.992186 2.557689 12 H 2.626945 6.347321 3.297267 5.532657 5.529063 13 H 2.613176 6.338683 3.282504 5.521233 5.522776 14 H 4.262366 6.603482 6.246052 7.348849 4.383669 15 H 4.319445 6.391930 6.343931 7.283692 4.107798 11 12 13 14 15 11 H 0.000000 12 H 3.294809 0.000000 13 H 3.287483 0.748962 0.000000 14 H 2.367901 4.134095 4.133044 0.000000 15 H 2.346988 4.399256 4.496615 0.745493 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8609521 3.5146608 2.0491597 Leave Link 202 at Thu Jun 5 22:57:26 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9059395951 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:57:27 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5957. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:57:29 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:57:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 22:57:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264344140120 DIIS: error= 6.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264344140120 IErMin= 1 ErrMin= 6.77D-05 ErrMax= 6.77D-05 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.71D-05 MaxDP=1.56D-04 OVMax= 3.23D-04 Cycle 2 Pass 1 IDiag 1: E= -250.264344815974 Delta-E= -0.000000675854 Rises=F Damp=F DIIS: error= 8.78D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264344815974 IErMin= 2 ErrMin= 8.78D-06 ErrMax= 8.78D-06 EMaxC= 1.00D-01 BMatC= 2.54D-08 BMatP= 1.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-01 0.105D+01 Coeff: -0.468D-01 0.105D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.59D-06 MaxDP=5.36D-05 DE=-6.76D-07 OVMax= 1.74D-04 Cycle 3 Pass 1 IDiag 1: E= -250.264344818676 Delta-E= -0.000000002703 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264344818676 IErMin= 2 ErrMin= 8.78D-06 ErrMax= 1.98D-05 EMaxC= 1.00D-01 BMatC= 5.07D-08 BMatP= 2.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.463D-01 0.649D+00 0.397D+00 Coeff: -0.463D-01 0.649D+00 0.397D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.78D-06 MaxDP=4.14D-05 DE=-2.70D-09 OVMax= 5.75D-05 Cycle 4 Pass 1 IDiag 1: E= -250.264344832631 Delta-E= -0.000000013955 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264344832631 IErMin= 4 ErrMin= 4.38D-06 ErrMax= 4.38D-06 EMaxC= 1.00D-01 BMatC= 2.35D-09 BMatP= 2.54D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.118D-01 0.117D+00 0.189D+00 0.706D+00 Coeff: -0.118D-01 0.117D+00 0.189D+00 0.706D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.48D-07 MaxDP=1.49D-05 DE=-1.40D-08 OVMax= 5.36D-05 Cycle 5 Pass 1 IDiag 1: E= -250.264344833939 Delta-E= -0.000000001308 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264344833939 IErMin= 5 ErrMin= 1.55D-06 ErrMax= 1.55D-06 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 2.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-03-0.185D-01 0.431D-01 0.325D+00 0.651D+00 Coeff: -0.227D-03-0.185D-01 0.431D-01 0.325D+00 0.651D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.20D-07 MaxDP=9.54D-06 DE=-1.31D-09 OVMax= 3.34D-05 Cycle 6 Pass 1 IDiag 1: E= -250.264344834284 Delta-E= -0.000000000345 Rises=F Damp=F DIIS: error= 9.90D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264344834284 IErMin= 6 ErrMin= 9.90D-07 ErrMax= 9.90D-07 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-02-0.557D-01-0.446D-01-0.698D-01 0.394D+00 0.771D+00 Coeff: 0.433D-02-0.557D-01-0.446D-01-0.698D-01 0.394D+00 0.771D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.85D-07 MaxDP=9.67D-06 DE=-3.45D-10 OVMax= 3.34D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264344834472 Delta-E= -0.000000000187 Rises=F Damp=F DIIS: error= 4.68D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264344834472 IErMin= 7 ErrMin= 4.68D-07 ErrMax= 4.68D-07 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 1.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-02-0.220D-01-0.280D-01-0.839D-01 0.775D-01 0.352D+00 Coeff-Com: 0.702D+00 Coeff: 0.198D-02-0.220D-01-0.280D-01-0.839D-01 0.775D-01 0.352D+00 Coeff: 0.702D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.61D-07 MaxDP=4.01D-06 DE=-1.87D-10 OVMax= 1.37D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264344834505 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264344834505 IErMin= 8 ErrMin= 2.40D-07 ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 2.10D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.342D-03 0.681D-02-0.242D-02-0.315D-01-0.109D+00-0.660D-01 Coeff-Com: 0.509D+00 0.694D+00 Coeff: -0.342D-03 0.681D-02-0.242D-02-0.315D-01-0.109D+00-0.660D-01 Coeff: 0.509D+00 0.694D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=2.92D-06 DE=-3.34D-11 OVMax= 9.91D-06 Cycle 9 Pass 1 IDiag 1: E= -250.264344834516 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 7.20D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264344834516 IErMin= 9 ErrMin= 7.20D-08 ErrMax= 7.20D-08 EMaxC= 1.00D-01 BMatC= 8.75D-13 BMatP= 1.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.459D-03 0.660D-02 0.384D-02 0.943D-03-0.569D-01-0.839D-01 Coeff-Com: 0.100D+00 0.290D+00 0.740D+00 Coeff: -0.459D-03 0.660D-02 0.384D-02 0.943D-03-0.569D-01-0.839D-01 Coeff: 0.100D+00 0.290D+00 0.740D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.97D-08 MaxDP=7.37D-07 DE=-1.08D-11 OVMax= 2.41D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264344834517 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.53D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264344834517 IErMin=10 ErrMin= 2.53D-08 ErrMax= 2.53D-08 EMaxC= 1.00D-01 BMatC= 1.00D-13 BMatP= 8.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.844D-04 0.892D-03 0.169D-02 0.582D-02 0.129D-02-0.140D-01 Coeff-Com: -0.576D-01-0.270D-01 0.233D+00 0.856D+00 Coeff: -0.844D-04 0.892D-03 0.169D-02 0.582D-02 0.129D-02-0.140D-01 Coeff: -0.576D-01-0.270D-01 0.233D+00 0.856D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.22D-09 MaxDP=2.10D-07 DE=-1.59D-12 OVMax= 6.09D-07 SCF Done: E(UB+HF-LYP) = -250.264344835 A.U. after 10 cycles Convg = 0.9217D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487073560951D+02 PE=-1.025413860679D+03 EE= 2.985362201543D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:57:52 2008, MaxMem= 62914560 cpu: 38.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5957. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:57:53 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:57:55 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:58:01 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34399609D+00-5.07101564D-03 3.62794978D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000273479 0.000070887 -0.000244403 2 6 -0.000000065 -0.000014261 0.000127090 3 6 -0.000070865 0.000025755 -0.000034046 4 6 0.000059733 -0.000044027 -0.000050422 5 6 -0.000055535 -0.000159987 0.000101026 6 7 -0.000146819 -0.000057371 0.000052762 7 1 0.000010581 -0.000004901 -0.000001238 8 1 -0.000051093 -0.000007481 0.000069428 9 1 0.000001644 0.000001964 -0.000013673 10 1 -0.000010097 -0.000002913 0.000006758 11 1 -0.000006126 0.000250235 -0.000036299 12 1 -0.000017664 -0.000216618 0.000026259 13 1 -0.000001090 0.000203148 -0.000016554 14 1 0.000028925 0.000045027 0.000139329 15 1 -0.000015010 -0.000089456 -0.000126016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273479 RMS 0.000099456 Leave Link 716 at Thu Jun 5 22:58:03 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203320 RMS 0.000042115 Search for a local minimum. Step number 50 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 Trust test= 1.52D+00 RLast= 5.95D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00005 0.00023 0.00034 0.00069 0.00149 Eigenvalues --- 0.00181 0.00549 0.01055 0.01534 0.01591 Eigenvalues --- 0.01701 0.01984 0.02017 0.02212 0.04854 Eigenvalues --- 0.05581 0.08565 0.11925 0.12894 0.14421 Eigenvalues --- 0.15887 0.16001 0.16103 0.18559 0.21589 Eigenvalues --- 0.24186 0.35251 0.35328 0.35354 0.35394 Eigenvalues --- 0.35522 0.37944 0.38577 0.41245 0.43747 Eigenvalues --- 0.45445 0.50500 0.53133 0.826361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.93017795D-07. Quartic linear search produced a step of 1.18402. Iteration 1 RMS(Cart)= 0.00358832 RMS(Int)= 0.00031421 Iteration 2 RMS(Cart)= 0.00006178 RMS(Int)= 0.00004377 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00004377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67547 0.00007 0.00001 0.00006 0.00008 2.67555 R2 2.51639 -0.00017 0.00013 -0.00009 0.00004 2.51642 R3 2.05179 0.00001 0.00000 0.00001 0.00001 2.05179 R4 6.40877 -0.00004 0.00075 -0.00007 0.00068 6.40945 R5 2.66631 -0.00006 0.00008 -0.00002 0.00008 2.66638 R6 2.05064 -0.00001 0.00000 -0.00001 0.00000 2.05064 R7 2.66532 0.00001 0.00016 0.00005 0.00021 2.66553 R8 2.05288 0.00000 0.00000 0.00000 0.00000 2.05287 R9 2.67738 -0.00004 -0.00009 -0.00004 -0.00013 2.67725 R10 2.05068 -0.00001 0.00001 -0.00001 0.00001 2.05069 R11 2.51428 -0.00002 0.00015 -0.00001 0.00015 2.51443 R12 2.05382 0.00001 -0.00004 0.00000 -0.00004 2.05377 R13 6.52747 -0.00001 -0.00904 -0.00145 -0.01048 6.51699 R14 4.96421 0.00003 -0.00064 -0.00034 -0.00098 4.96323 R15 8.05470 0.00002 -0.00347 0.00080 -0.00268 8.05202 R16 1.41533 -0.00020 0.00015 -0.00010 0.00005 1.41538 R17 1.40878 -0.00014 0.00008 -0.00007 0.00001 1.40878 A1 2.00009 0.00004 -0.00021 0.00002 -0.00021 1.99988 A2 2.18185 -0.00008 0.00002 -0.00018 -0.00015 2.18170 A3 2.10125 0.00005 0.00019 0.00016 0.00036 2.10161 A4 1.32271 0.00004 0.00065 0.00027 0.00092 1.32363 A5 2.07560 -0.00002 0.00002 -0.00004 -0.00002 2.07558 A6 2.06957 0.00000 -0.00008 -0.00002 -0.00010 2.06948 A7 2.13801 0.00002 0.00006 0.00005 0.00011 2.13813 A8 2.11312 -0.00001 0.00003 0.00002 0.00005 2.11317 A9 2.08488 0.00001 0.00002 0.00002 0.00003 2.08490 A10 2.08519 -0.00001 -0.00004 -0.00003 -0.00008 2.08511 A11 2.07650 -0.00003 0.00009 -0.00003 0.00005 2.07655 A12 2.13794 0.00000 -0.00005 -0.00001 -0.00006 2.13788 A13 2.06875 0.00002 -0.00004 0.00004 0.00001 2.06875 A14 1.99893 0.00005 -0.00026 0.00003 -0.00024 1.99869 A15 2.17991 -0.00001 0.00018 -0.00001 0.00018 2.18009 A16 2.10434 -0.00004 0.00008 -0.00002 0.00006 2.10440 A17 0.02623 -0.00007 -0.00279 -0.00126 -0.00405 0.02218 A18 2.30213 -0.00003 0.00034 0.00000 0.00036 2.30250 A19 3.08921 -0.00005 -0.00222 -0.00101 -0.00324 3.08597 A20 1.98362 0.00001 -0.00089 -0.00014 -0.00102 1.98260 A21 1.20655 0.00002 0.00172 0.00081 0.00254 1.20908 A22 1.44152 0.00001 -0.00365 -0.00123 -0.00491 1.43661 A23 1.40920 0.00001 -0.00409 -0.00043 -0.00451 1.40469 A24 1.39093 0.00004 0.00019 0.00094 0.00114 1.39208 A25 1.56042 0.00003 -0.00369 -0.00094 -0.00469 1.55574 A26 3.01762 0.00001 0.00060 0.00031 0.00090 3.01852 A27 3.20920 -0.00001 0.00052 -0.00015 0.00030 3.20950 D1 0.00042 0.00000 0.00019 -0.00004 0.00009 0.00051 D2 3.14122 0.00000 -0.00002 0.00001 -0.00007 3.14115 D3 -3.13964 -0.00001 0.00029 -0.00015 0.00015 -3.13949 D4 0.00116 -0.00001 0.00008 -0.00010 -0.00001 0.00114 D5 1.59977 0.00000 -0.00191 0.00182 -0.00007 1.59970 D6 -1.64450 0.00001 -0.00164 0.00208 0.00047 -1.64403 D7 0.00031 0.00000 0.00045 -0.00004 0.00055 0.00086 D8 0.01597 -0.00001 0.02776 -0.00153 0.02623 0.04220 D9 3.14045 0.00000 0.00035 0.00007 0.00049 3.14094 D10 -3.12708 -0.00001 0.02766 -0.00142 0.02617 -3.10090 D11 -1.53583 0.00000 -0.00273 0.00176 -0.00095 -1.53678 D12 -0.00061 0.00000 -0.00021 0.00004 -0.00021 -0.00082 D13 3.14123 0.00000 -0.00017 0.00003 -0.00012 3.14111 D14 -3.14138 0.00000 0.00001 -0.00001 -0.00004 -3.14142 D15 0.00046 0.00000 0.00005 -0.00002 0.00005 0.00051 D16 0.00014 0.00000 -0.00031 0.00003 -0.00020 -0.00006 D17 -3.14024 0.00000 0.00040 -0.00008 0.00038 -3.13986 D18 3.14149 0.00000 -0.00036 0.00004 -0.00030 3.14119 D19 0.00111 0.00000 0.00035 -0.00007 0.00029 0.00139 D20 0.00049 -0.00001 0.00081 -0.00009 0.00069 0.00118 D21 -3.13848 -0.00001 0.00172 -0.00018 0.00160 -3.13688 D22 3.14092 0.00000 0.00013 0.00001 0.00014 3.14105 D23 0.00194 0.00000 0.00104 -0.00008 0.00104 0.00299 D24 2.16359 -0.00001 -0.01453 -0.00820 -0.02260 2.14098 D25 -0.98033 -0.00001 -0.01787 -0.00802 -0.02588 -1.00621 D26 -0.00077 0.00001 -0.00096 0.00011 -0.00095 -0.00171 D27 2.97214 0.00002 0.00036 0.00042 0.00086 2.97300 D28 3.13832 0.00001 -0.00182 0.00019 -0.00181 3.13652 D29 -0.17195 0.00002 -0.00050 0.00051 0.00000 -0.17195 D30 -0.99345 0.00000 -0.01886 -0.00782 -0.02674 -1.02019 D31 1.64788 0.00000 -0.00157 0.00206 0.00046 1.64834 D32 1.51940 0.00001 -0.00166 0.00253 0.00083 1.52023 D33 -0.91958 -0.00001 -0.04534 -0.00635 -0.05171 -0.97129 D34 2.07201 -0.00001 -0.01727 -0.00746 -0.02478 2.04723 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.020001 0.001800 NO RMS Displacement 0.003579 0.001200 NO Predicted change in Energy=-6.681844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:58:04 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060986 0.046084 -0.267334 2 6 0 0.049726 0.070231 1.143964 3 6 0 1.332933 0.021805 1.728704 4 6 0 2.494166 -0.050628 0.931267 5 6 0 2.358127 -0.074640 -0.478722 6 7 0 1.101526 -0.022872 -0.913138 7 1 0 1.427985 0.040295 2.810714 8 1 0 -0.995262 0.080582 -0.819435 9 1 0 -0.858660 0.126341 1.734926 10 1 0 3.491764 -0.090498 1.356492 11 1 0 3.184309 -0.133322 -1.182381 12 1 0 0.899923 0.335007 -3.507246 13 1 0 0.857246 -0.412325 -3.481649 14 1 0 4.929968 -0.254323 -2.769242 15 1 0 5.144187 0.341647 -2.375932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415840 0.000000 3 C 2.434701 1.410988 0.000000 4 C 2.823968 2.456650 1.410536 0.000000 5 C 2.431330 2.825387 2.435786 1.416740 0.000000 6 N 1.331634 2.312276 2.652333 2.311286 1.330580 7 H 3.419276 2.162995 1.086334 2.162713 3.420346 8 H 1.085761 2.224195 3.452095 3.906185 3.374225 9 H 2.156797 1.085150 2.194094 3.452337 3.910032 10 H 3.908644 3.452336 2.193559 1.085177 2.157173 11 H 3.376601 3.908827 3.453414 2.225004 1.086810 12 H 3.391733 4.735683 5.263152 4.731884 3.386167 13 H 3.374182 4.720301 5.250002 4.720610 3.374054 14 H 5.591011 6.263807 5.765971 4.434907 3.448643 15 H 5.623822 6.198135 5.610347 4.256062 3.396297 6 7 8 9 10 6 N 0.000000 7 H 3.738668 0.000000 8 H 2.101429 4.364829 0.000000 9 H 3.298005 2.528531 2.558420 0.000000 10 H 3.296821 2.528053 4.989722 4.372233 0.000000 11 H 2.103016 4.365733 4.200750 4.992365 2.557780 12 H 2.626427 6.346836 3.298604 5.533220 5.527625 13 H 2.609329 6.334385 3.280568 5.517894 5.518321 14 H 4.260946 6.594437 6.246780 7.344430 4.372294 15 H 4.314598 6.387666 6.339059 7.278715 4.104661 11 12 13 14 15 11 H 0.000000 12 H 3.292833 0.000000 13 H 3.283245 0.748988 0.000000 14 H 2.362223 4.139230 4.137578 0.000000 15 H 2.343349 4.392459 4.490985 0.745496 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8612546 3.5172298 2.0502085 Leave Link 202 at Thu Jun 5 22:58:06 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9194480257 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:58:08 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:58:09 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:58:11 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.310359808281 Leave Link 401 at Thu Jun 5 22:58:13 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264346198650 DIIS: error= 9.78D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264346198650 IErMin= 1 ErrMin= 9.78D-05 ErrMax= 9.78D-05 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 2.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=2.79D-04 OVMax= 3.91D-04 Cycle 2 Pass 0 IDiag 1: E= -250.264347707243 Delta-E= -0.000001508593 Rises=F Damp=F DIIS: error= 9.57D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264347707243 IErMin= 2 ErrMin= 9.57D-06 ErrMax= 9.57D-06 EMaxC= 1.00D-01 BMatC= 4.38D-08 BMatP= 2.59D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-01 0.106D+01 Coeff: -0.601D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=5.55D-05 DE=-1.51D-06 OVMax= 2.02D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -250.264345724104 Delta-E= 0.000001983138 Rises=F Damp=F DIIS: error= 2.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264345724104 IErMin= 1 ErrMin= 2.20D-05 ErrMax= 2.20D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.86D-06 MaxDP=5.55D-05 DE= 1.98D-06 OVMax= 1.98D-04 Cycle 4 Pass 1 IDiag 1: E= -250.264345732420 Delta-E= -0.000000008315 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264345732420 IErMin= 1 ErrMin= 2.20D-05 ErrMax= 3.91D-05 EMaxC= 1.00D-01 BMatC= 2.35D-07 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.545D+00 0.455D+00 Coeff: 0.545D+00 0.455D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.76D-06 MaxDP=7.81D-05 DE=-8.32D-09 OVMax= 1.57D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264345791943 Delta-E= -0.000000059523 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264345791943 IErMin= 3 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 3.38D-08 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-01 0.270D+00 0.756D+00 Coeff: -0.259D-01 0.270D+00 0.756D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.61D-06 MaxDP=2.43D-05 DE=-5.95D-08 OVMax= 5.56D-05 Cycle 6 Pass 1 IDiag 1: E= -250.264345801715 Delta-E= -0.000000009772 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264345801715 IErMin= 4 ErrMin= 2.76D-06 ErrMax= 2.76D-06 EMaxC= 1.00D-01 BMatC= 1.82D-09 BMatP= 3.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-01 0.152D+00 0.452D+00 0.421D+00 Coeff: -0.247D-01 0.152D+00 0.452D+00 0.421D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=8.56D-06 DE=-9.77D-09 OVMax= 1.28D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264345802294 Delta-E= -0.000000000580 Rises=F Damp=F DIIS: error= 5.29D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264345802294 IErMin= 5 ErrMin= 5.29D-07 ErrMax= 5.29D-07 EMaxC= 1.00D-01 BMatC= 6.42D-11 BMatP= 1.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.897D-02 0.409D-01 0.124D+00 0.180D+00 0.664D+00 Coeff: -0.897D-02 0.409D-01 0.124D+00 0.180D+00 0.664D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.42D-07 MaxDP=2.70D-06 DE=-5.80D-10 OVMax= 1.03D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264345802334 Delta-E= -0.000000000040 Rises=F Damp=F DIIS: error= 4.11D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264345802334 IErMin= 6 ErrMin= 4.11D-07 ErrMax= 4.11D-07 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 6.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.746D-03-0.114D-02-0.340D-02 0.358D-01 0.408D+00 0.561D+00 Coeff: -0.746D-03-0.114D-02-0.340D-02 0.358D-01 0.408D+00 0.561D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.77D-08 MaxDP=1.89D-06 DE=-3.97D-11 OVMax= 7.10D-06 Cycle 9 Pass 1 IDiag 1: E= -250.264345802350 Delta-E= -0.000000000016 Rises=F Damp=F DIIS: error= 2.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264345802350 IErMin= 7 ErrMin= 2.06D-07 ErrMax= 2.06D-07 EMaxC= 1.00D-01 BMatC= 5.23D-12 BMatP= 2.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D-02-0.162D-01-0.501D-01-0.512D-01-0.409D-01 0.300D+00 Coeff-Com: 0.856D+00 Coeff: 0.282D-02-0.162D-01-0.501D-01-0.512D-01-0.409D-01 0.300D+00 Coeff: 0.856D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.96D-08 MaxDP=2.19D-06 DE=-1.60D-11 OVMax= 8.08D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264345802361 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 8.58D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264345802361 IErMin= 8 ErrMin= 8.58D-08 ErrMax= 8.58D-08 EMaxC= 1.00D-01 BMatC= 6.35D-13 BMatP= 5.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-02-0.496D-02-0.156D-01-0.229D-01-0.963D-01-0.701D-02 Coeff-Com: 0.298D+00 0.848D+00 Coeff: 0.113D-02-0.496D-02-0.156D-01-0.229D-01-0.963D-01-0.701D-02 Coeff: 0.298D+00 0.848D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.12D-08 MaxDP=1.02D-06 DE=-1.08D-11 OVMax= 3.74D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264345802364 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.14D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264345802364 IErMin= 9 ErrMin= 3.14D-08 ErrMax= 3.14D-08 EMaxC= 1.00D-01 BMatC= 1.26D-13 BMatP= 6.35D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-03 0.108D-02 0.354D-02 0.876D-03-0.310D-01-0.677D-01 Coeff-Com: -0.409D-01 0.327D+00 0.807D+00 Coeff: -0.110D-03 0.108D-02 0.354D-02 0.876D-03-0.310D-01-0.677D-01 Coeff: -0.409D-01 0.327D+00 0.807D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=4.17D-07 DE=-3.07D-12 OVMax= 1.53D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264345802364 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.264345802364 IErMin=10 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 3.83D-14 BMatP= 1.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.239D-03 0.137D-02 0.451D-02 0.417D-02-0.137D-02-0.375D-01 Coeff-Com: -0.653D-01 0.467D-01 0.444D+00 0.604D+00 Coeff: -0.239D-03 0.137D-02 0.451D-02 0.417D-02-0.137D-02-0.375D-01 Coeff: -0.653D-01 0.467D-01 0.444D+00 0.604D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.19D-09 MaxDP=9.89D-08 DE= 1.71D-13 OVMax= 3.57D-07 SCF Done: E(UB+HF-LYP) = -250.264345802 A.U. after 12 cycles Convg = 0.4191D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487069827672D+02 PE=-1.025441510790D+03 EE= 2.985507341950D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:58:35 2008, MaxMem= 62914560 cpu: 41.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:58:36 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:58:38 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:58:44 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34479832D+00-5.09488457D-03 3.59718755D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000356086 0.000072976 -0.000168814 2 6 0.000031750 -0.000010712 0.000115376 3 6 -0.000043045 0.000041618 -0.000075299 4 6 0.000024096 -0.000060176 0.000030544 5 6 -0.000197772 -0.000169980 0.000120331 6 7 -0.000153869 -0.000106413 -0.000036770 7 1 0.000005929 -0.000007321 -0.000001505 8 1 -0.000025390 0.000003560 0.000043014 9 1 0.000009639 0.000004293 0.000002226 10 1 -0.000014441 -0.000004219 0.000012737 11 1 -0.000001041 0.000296431 -0.000038411 12 1 -0.000020316 -0.000225774 0.000026031 13 1 -0.000000980 0.000211620 -0.000029592 14 1 0.000038248 0.000047520 0.000128229 15 1 -0.000008893 -0.000093423 -0.000128099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356086 RMS 0.000109933 Leave Link 716 at Thu Jun 5 22:58:46 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239681 RMS 0.000052135 Search for a local minimum. Step number 51 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 Trust test= 1.45D+00 RLast= 8.24D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00004 0.00022 0.00034 0.00052 0.00139 Eigenvalues --- 0.00185 0.00619 0.01046 0.01535 0.01591 Eigenvalues --- 0.01705 0.01983 0.02017 0.02212 0.04931 Eigenvalues --- 0.05542 0.08620 0.10823 0.12529 0.14346 Eigenvalues --- 0.15879 0.16000 0.16073 0.19492 0.21910 Eigenvalues --- 0.24200 0.35249 0.35325 0.35355 0.35395 Eigenvalues --- 0.35518 0.37429 0.38572 0.41097 0.43661 Eigenvalues --- 0.45082 0.47993 0.53298 0.844681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.86915660D-07. Quartic linear search produced a step of 0.91960. Iteration 1 RMS(Cart)= 0.00472503 RMS(Int)= 0.00027537 Iteration 2 RMS(Cart)= 0.00009398 RMS(Int)= 0.00005216 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00005216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67555 0.00007 0.00007 0.00011 0.00019 2.67574 R2 2.51642 -0.00024 0.00003 -0.00017 -0.00014 2.51628 R3 2.05179 0.00000 0.00001 0.00001 0.00002 2.05181 R4 6.40945 -0.00003 0.00062 0.00020 0.00082 6.41027 R5 2.66638 -0.00011 0.00007 -0.00007 0.00000 2.66638 R6 2.05064 -0.00001 0.00000 -0.00001 -0.00001 2.05062 R7 2.66553 -0.00007 0.00019 0.00006 0.00025 2.66578 R8 2.05287 0.00000 0.00000 0.00000 0.00000 2.05288 R9 2.67725 0.00001 -0.00012 -0.00007 -0.00019 2.67706 R10 2.05069 -0.00001 0.00001 -0.00001 0.00000 2.05069 R11 2.51443 -0.00008 0.00013 0.00004 0.00018 2.51461 R12 2.05377 0.00001 -0.00004 0.00000 -0.00004 2.05373 R13 6.51699 0.00003 -0.00964 -0.00135 -0.01098 6.50601 R14 4.96323 0.00003 -0.00090 -0.00038 -0.00127 4.96196 R15 8.05202 0.00000 -0.00247 0.00185 -0.00063 8.05139 R16 1.41538 -0.00021 0.00005 -0.00013 -0.00008 1.41530 R17 1.40878 -0.00014 0.00000 -0.00009 -0.00009 1.40869 A1 1.99988 0.00008 -0.00019 0.00007 -0.00014 1.99973 A2 2.18170 -0.00008 -0.00014 -0.00032 -0.00046 2.18124 A3 2.10161 0.00000 0.00033 0.00026 0.00060 2.10221 A4 1.32363 0.00002 0.00085 0.00052 0.00136 1.32500 A5 2.07558 -0.00001 -0.00002 -0.00005 -0.00006 2.07552 A6 2.06948 0.00001 -0.00009 -0.00005 -0.00013 2.06934 A7 2.13813 0.00000 0.00011 0.00009 0.00020 2.13832 A8 2.11317 -0.00002 0.00005 0.00000 0.00006 2.11323 A9 2.08490 0.00002 0.00003 0.00004 0.00006 2.08497 A10 2.08511 0.00001 -0.00007 -0.00004 -0.00012 2.08499 A11 2.07655 -0.00003 0.00005 -0.00002 0.00002 2.07657 A12 2.13788 0.00000 -0.00005 -0.00003 -0.00008 2.13780 A13 2.06875 0.00004 0.00001 0.00005 0.00006 2.06881 A14 1.99869 0.00009 -0.00022 0.00005 -0.00017 1.99852 A15 2.18009 -0.00003 0.00016 -0.00003 0.00015 2.18024 A16 2.10440 -0.00006 0.00005 -0.00002 0.00003 2.10443 A17 0.02218 -0.00007 -0.00373 -0.00178 -0.00552 0.01665 A18 2.30250 -0.00009 0.00033 -0.00006 0.00030 2.30280 A19 3.08597 -0.00009 -0.00298 -0.00146 -0.00445 3.08152 A20 1.98260 0.00003 -0.00094 -0.00031 -0.00125 1.98135 A21 1.20908 0.00003 0.00233 0.00102 0.00335 1.21243 A22 1.43661 0.00001 -0.00452 -0.00113 -0.00568 1.43093 A23 1.40469 0.00002 -0.00415 -0.00094 -0.00508 1.39962 A24 1.39208 0.00005 0.00105 0.00136 0.00243 1.39451 A25 1.55574 0.00004 -0.00431 -0.00140 -0.00581 1.54993 A26 3.01852 0.00001 0.00083 0.00038 0.00120 3.01973 A27 3.20950 -0.00002 0.00028 -0.00008 0.00011 3.20961 D1 0.00051 -0.00001 0.00008 0.00007 0.00008 0.00058 D2 3.14115 -0.00001 -0.00007 0.00013 -0.00001 3.14114 D3 -3.13949 0.00000 0.00014 -0.00020 -0.00006 -3.13955 D4 0.00114 0.00000 -0.00001 -0.00014 -0.00014 0.00100 D5 1.59970 0.00000 -0.00006 0.00027 0.00024 1.59994 D6 -1.64403 0.00001 0.00043 0.00058 0.00105 -1.64298 D7 0.00086 0.00000 0.00050 -0.00026 0.00040 0.00126 D8 0.04220 -0.00001 0.02412 -0.00792 0.01619 0.05839 D9 3.14094 0.00000 0.00045 -0.00001 0.00053 3.14147 D10 -3.10090 -0.00001 0.02407 -0.00766 0.01632 -3.08458 D11 -1.53678 0.00000 -0.00088 0.00023 -0.00063 -1.53741 D12 -0.00082 0.00000 -0.00019 0.00011 -0.00013 -0.00096 D13 3.14111 0.00001 -0.00011 0.00000 -0.00008 3.14103 D14 -3.14142 0.00000 -0.00004 0.00004 -0.00005 -3.14147 D15 0.00051 0.00001 0.00005 -0.00006 0.00001 0.00052 D16 -0.00006 0.00001 -0.00018 -0.00013 -0.00021 -0.00027 D17 -3.13986 0.00000 0.00035 -0.00021 0.00022 -3.13964 D18 3.14119 0.00000 -0.00027 -0.00002 -0.00026 3.14093 D19 0.00139 0.00000 0.00026 -0.00011 0.00017 0.00156 D20 0.00118 -0.00001 0.00064 -0.00002 0.00058 0.00176 D21 -3.13688 -0.00001 0.00147 -0.00047 0.00105 -3.13583 D22 3.14105 0.00000 0.00012 0.00006 0.00016 3.14121 D23 0.00299 0.00000 0.00096 -0.00039 0.00064 0.00363 D24 2.14098 -0.00002 -0.02078 -0.01192 -0.03255 2.10844 D25 -1.00621 -0.00001 -0.02380 -0.01142 -0.03518 -1.04138 D26 -0.00171 0.00001 -0.00087 0.00024 -0.00073 -0.00245 D27 2.97300 0.00002 0.00079 0.00034 0.00122 2.97422 D28 3.13652 0.00000 -0.00166 0.00067 -0.00119 3.13533 D29 -0.17195 0.00002 0.00000 0.00077 0.00077 -0.17119 D30 -1.02019 0.00000 -0.02459 -0.01107 -0.03574 -1.05592 D31 1.64834 0.00000 0.00043 0.00065 0.00103 1.64937 D32 1.52023 0.00001 0.00076 0.00134 0.00205 1.52228 D33 -0.97129 -0.00001 -0.04755 -0.00338 -0.05096 -1.02225 D34 2.04723 -0.00001 -0.02279 -0.01074 -0.03360 2.01362 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.026018 0.001800 NO RMS Displacement 0.004707 0.001200 NO Predicted change in Energy=-8.414120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:58:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061364 0.047434 -0.267696 2 6 0 0.050382 0.070743 1.143633 3 6 0 1.334017 0.021211 1.727346 4 6 0 2.494730 -0.051658 0.928956 5 6 0 2.357676 -0.075235 -0.480842 6 7 0 1.100664 -0.021964 -0.914170 7 1 0 1.429993 0.039121 2.809285 8 1 0 -0.996276 0.082771 -0.818685 9 1 0 -0.857615 0.127161 1.735150 10 1 0 3.492566 -0.092569 1.353523 11 1 0 3.183153 -0.135121 -1.185194 12 1 0 0.900515 0.333732 -3.508009 13 1 0 0.856142 -0.413289 -3.477876 14 1 0 4.935471 -0.259991 -2.755474 15 1 0 5.136899 0.351038 -2.378958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415939 0.000000 3 C 2.434743 1.410990 0.000000 4 C 2.824077 2.456807 1.410670 0.000000 5 C 2.431509 2.825568 2.435831 1.416640 0.000000 6 N 1.331561 2.312194 2.652155 2.311150 1.330673 7 H 3.419361 2.163035 1.086335 2.162762 3.420322 8 H 1.085770 2.224035 3.452004 3.906333 3.374626 9 H 2.156795 1.085142 2.194205 3.452555 3.910202 10 H 3.908756 3.452442 2.193632 1.085177 2.157121 11 H 3.376688 3.908973 3.453496 2.224977 1.086789 12 H 3.392168 4.735997 5.262560 4.730402 3.384423 13 H 3.370362 4.716131 5.245140 4.715497 3.369140 14 H 5.590341 6.259114 5.757188 4.424437 3.442834 15 H 5.618856 6.193535 5.606463 4.252707 3.392438 6 7 8 9 10 6 N 0.000000 7 H 3.738489 0.000000 8 H 2.101724 4.364728 0.000000 9 H 3.297877 2.528768 2.557982 0.000000 10 H 3.296758 2.528001 4.989883 4.372413 0.000000 11 H 2.103098 4.365752 4.201123 4.992495 2.557857 12 H 2.625754 6.346286 3.300494 5.533933 5.525845 13 H 2.604903 6.329484 3.278540 5.514045 5.513258 14 H 4.260610 6.583645 6.249340 7.339988 4.358195 15 H 4.309980 6.384067 6.334213 7.273940 4.102687 11 12 13 14 15 11 H 0.000000 12 H 3.290248 0.000000 13 H 3.278529 0.748944 0.000000 14 H 2.356265 4.147250 4.145635 0.000000 15 H 2.340629 4.384291 4.485164 0.745449 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8613411 3.5199148 2.0513334 Leave Link 202 at Thu Jun 5 22:58:49 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9351027666 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:58:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:58:52 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:58:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.310314336213 Leave Link 401 at Thu Jun 5 22:58:55 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264346319365 DIIS: error= 1.25D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264346319365 IErMin= 1 ErrMin= 1.25D-04 ErrMax= 1.25D-04 EMaxC= 1.00D-01 BMatC= 4.79D-06 BMatP= 4.79D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.56D-05 MaxDP=4.14D-04 OVMax= 5.39D-04 Cycle 2 Pass 0 IDiag 1: E= -250.264349131772 Delta-E= -0.000002812406 Rises=F Damp=F DIIS: error= 1.54D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264349131772 IErMin= 2 ErrMin= 1.54D-05 ErrMax= 1.54D-05 EMaxC= 1.00D-01 BMatC= 7.10D-08 BMatP= 4.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.681D-01 0.107D+01 Coeff: -0.681D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=6.36D-05 DE=-2.81D-06 OVMax= 1.58D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -250.264346974573 Delta-E= 0.000002157199 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264346974573 IErMin= 1 ErrMin= 2.21D-05 ErrMax= 2.21D-05 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=6.36D-05 DE= 2.16D-06 OVMax= 2.52D-04 Cycle 4 Pass 1 IDiag 1: E= -250.264346959800 Delta-E= 0.000000014774 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -250.264346974573 IErMin= 1 ErrMin= 2.21D-05 ErrMax= 3.80D-05 EMaxC= 1.00D-01 BMatC= 3.15D-07 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D+00 0.423D+00 Coeff: 0.577D+00 0.423D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.52D-06 MaxDP=1.05D-04 DE= 1.48D-08 OVMax= 2.00D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264347052257 Delta-E= -0.000000092457 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264347052257 IErMin= 3 ErrMin= 1.08D-05 ErrMax= 1.08D-05 EMaxC= 1.00D-01 BMatC= 2.44D-08 BMatP= 1.90D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-01 0.210D+00 0.818D+00 Coeff: -0.286D-01 0.210D+00 0.818D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.43D-06 MaxDP=2.14D-05 DE=-9.25D-08 OVMax= 4.72D-05 Cycle 6 Pass 1 IDiag 1: E= -250.264347060002 Delta-E= -0.000000007745 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264347060002 IErMin= 4 ErrMin= 2.25D-06 ErrMax= 2.25D-06 EMaxC= 1.00D-01 BMatC= 9.06D-10 BMatP= 2.44D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.238D-01 0.110D+00 0.449D+00 0.465D+00 Coeff: -0.238D-01 0.110D+00 0.449D+00 0.465D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=4.66D-06 DE=-7.74D-09 OVMax= 5.57D-06 Cycle 7 Pass 1 IDiag 1: E= -250.264347060245 Delta-E= -0.000000000244 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264347060245 IErMin= 5 ErrMin= 4.24D-07 ErrMax= 4.24D-07 EMaxC= 1.00D-01 BMatC= 3.91D-11 BMatP= 9.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-02 0.180D-01 0.791D-01 0.183D+00 0.726D+00 Coeff: -0.560D-02 0.180D-01 0.791D-01 0.183D+00 0.726D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.65D-08 MaxDP=1.68D-06 DE=-2.44D-10 OVMax= 5.65D-06 Cycle 8 Pass 1 IDiag 1: E= -250.264347060265 Delta-E= -0.000000000020 Rises=F Damp=F DIIS: error= 2.08D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264347060265 IErMin= 6 ErrMin= 2.08D-07 ErrMax= 2.08D-07 EMaxC= 1.00D-01 BMatC= 5.91D-12 BMatP= 3.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D-03-0.600D-02-0.230D-01 0.103D-02 0.248D+00 0.779D+00 Coeff: 0.447D-03-0.600D-02-0.230D-01 0.103D-02 0.248D+00 0.779D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.49D-08 MaxDP=1.22D-06 DE=-1.97D-11 OVMax= 4.13D-06 Cycle 9 Pass 1 IDiag 1: E= -250.264347060270 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264347060270 IErMin= 7 ErrMin= 1.63D-07 ErrMax= 1.63D-07 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 5.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.864D-02-0.363D-01-0.465D-01-0.963D-02 0.539D+00 Coeff-Com: 0.560D+00 Coeff: 0.199D-02-0.864D-02-0.363D-01-0.465D-01-0.963D-02 0.539D+00 Coeff: 0.560D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.33D-08 MaxDP=7.50D-07 DE=-5.23D-12 OVMax= 2.53D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264347060271 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.33D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264347060271 IErMin= 8 ErrMin= 7.33D-08 ErrMax= 7.33D-08 EMaxC= 1.00D-01 BMatC= 4.75D-13 BMatP= 3.79D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.794D-03-0.282D-02-0.123D-01-0.231D-01-0.628D-01 0.779D-01 Coeff-Com: 0.276D+00 0.746D+00 Coeff: 0.794D-03-0.282D-02-0.123D-01-0.231D-01-0.628D-01 0.779D-01 Coeff: 0.276D+00 0.746D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.09D-08 MaxDP=5.14D-07 DE=-5.68D-13 OVMax= 1.72D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264347060274 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.70D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264347060274 IErMin= 9 ErrMin= 3.70D-08 ErrMax= 3.70D-08 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 4.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03 0.986D-03 0.396D-02 0.212D-02-0.295D-01-0.108D+00 Coeff-Com: -0.294D-01 0.378D+00 0.781D+00 Coeff: -0.147D-03 0.986D-03 0.396D-02 0.212D-02-0.295D-01-0.108D+00 Coeff: -0.294D-01 0.378D+00 0.781D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=3.18D-07 DE=-3.35D-12 OVMax= 1.05D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264347060274 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.42D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.264347060274 IErMin=10 ErrMin= 1.42D-08 ErrMax= 1.42D-08 EMaxC= 1.00D-01 BMatC= 2.38D-14 BMatP= 1.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.225D-03 0.103D-02 0.434D-02 0.548D-02-0.442D-02-0.678D-01 Coeff-Com: -0.678D-01 0.767D-01 0.400D+00 0.652D+00 Coeff: -0.225D-03 0.103D-02 0.434D-02 0.548D-02-0.442D-02-0.678D-01 Coeff: -0.678D-01 0.767D-01 0.400D+00 0.652D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.15D-09 MaxDP=1.04D-07 DE= 3.41D-13 OVMax= 3.33D-07 SCF Done: E(UB+HF-LYP) = -250.264347060 A.U. after 12 cycles Convg = 0.4148D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487068699662D+02 PE=-1.025473599689D+03 EE= 2.985672798964D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 22:59:22 2008, MaxMem= 62914560 cpu: 46.6 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 22:59:24 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 22:59:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 22:59:38 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34526952D+00-5.02404516D-03 3.56404531D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000354185 0.000068455 -0.000021657 2 6 0.000064803 -0.000007714 0.000064629 3 6 0.000006633 0.000055625 -0.000105386 4 6 -0.000031207 -0.000076303 0.000124488 5 6 -0.000319058 -0.000164854 0.000115679 6 7 -0.000113201 -0.000147808 -0.000140355 7 1 -0.000001374 -0.000008822 -0.000001681 8 1 0.000015272 0.000014914 -0.000003158 9 1 0.000017423 0.000005960 0.000022227 10 1 -0.000015301 -0.000005383 0.000015805 11 1 0.000002133 0.000329006 -0.000038531 12 1 -0.000021078 -0.000184584 0.000023618 13 1 -0.000003177 0.000169995 -0.000042606 14 1 0.000039335 0.000021907 0.000096395 15 1 0.000004612 -0.000070395 -0.000109466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354185 RMS 0.000113333 Leave Link 716 at Thu Jun 5 22:59:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253702 RMS 0.000059510 Search for a local minimum. Step number 52 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 43 44 45 46 47 48 49 50 51 52 Trust test= 1.49D+00 RLast= 9.02D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00004 0.00018 0.00030 0.00047 0.00133 Eigenvalues --- 0.00187 0.00681 0.01028 0.01536 0.01591 Eigenvalues --- 0.01704 0.01981 0.02019 0.02220 0.04958 Eigenvalues --- 0.05407 0.08376 0.11184 0.12390 0.14322 Eigenvalues --- 0.15876 0.15999 0.16078 0.20263 0.22781 Eigenvalues --- 0.24152 0.35250 0.35341 0.35356 0.35395 Eigenvalues --- 0.35522 0.37349 0.38587 0.41120 0.43782 Eigenvalues --- 0.44611 0.46844 0.53450 0.810941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.47159376D-06. Quartic linear search produced a step of 1.23533. Iteration 1 RMS(Cart)= 0.00810518 RMS(Int)= 0.00066846 Iteration 2 RMS(Cart)= 0.00024716 RMS(Int)= 0.00007603 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00007601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67574 0.00005 0.00023 0.00010 0.00034 2.67607 R2 2.51628 -0.00025 -0.00017 -0.00020 -0.00037 2.51592 R3 2.05181 -0.00001 0.00002 0.00001 0.00003 2.05184 R4 6.41027 0.00000 0.00102 0.00288 0.00389 6.41416 R5 2.66638 -0.00014 0.00001 -0.00009 -0.00008 2.66631 R6 2.05062 0.00000 -0.00002 -0.00001 -0.00003 2.05059 R7 2.66578 -0.00016 0.00031 0.00001 0.00033 2.66611 R8 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R9 2.67706 0.00007 -0.00024 -0.00005 -0.00028 2.67678 R10 2.05069 -0.00001 0.00000 -0.00001 -0.00001 2.05068 R11 2.51461 -0.00013 0.00022 0.00001 0.00024 2.51485 R12 2.05373 0.00001 -0.00005 0.00001 -0.00004 2.05369 R13 6.50601 0.00007 -0.01356 0.00051 -0.01302 6.49299 R14 4.96196 0.00002 -0.00157 0.00195 0.00038 4.96234 R15 8.05139 -0.00002 -0.00078 0.00626 0.00544 8.05683 R16 1.41530 -0.00017 -0.00010 -0.00016 -0.00026 1.41504 R17 1.40869 -0.00011 -0.00011 -0.00011 -0.00022 1.40848 A1 1.99973 0.00010 -0.00017 0.00012 -0.00007 1.99967 A2 2.18124 -0.00005 -0.00056 -0.00032 -0.00087 2.18037 A3 2.10221 -0.00005 0.00074 0.00019 0.00094 2.10315 A4 1.32500 -0.00002 0.00169 0.00056 0.00224 1.32724 A5 2.07552 0.00000 -0.00008 -0.00005 -0.00012 2.07540 A6 2.06934 0.00003 -0.00016 -0.00003 -0.00019 2.06915 A7 2.13832 -0.00003 0.00024 0.00008 0.00031 2.13864 A8 2.11323 -0.00004 0.00007 -0.00001 0.00006 2.11329 A9 2.08497 0.00002 0.00007 0.00003 0.00010 2.08507 A10 2.08499 0.00002 -0.00014 -0.00002 -0.00017 2.08482 A11 2.07657 -0.00004 0.00003 -0.00003 -0.00001 2.07656 A12 2.13780 0.00000 -0.00010 -0.00002 -0.00012 2.13768 A13 2.06881 0.00004 0.00007 0.00005 0.00013 2.06894 A14 1.99852 0.00011 -0.00021 0.00011 -0.00011 1.99841 A15 2.18024 -0.00004 0.00018 -0.00010 0.00008 2.18032 A16 2.10443 -0.00008 0.00003 -0.00001 0.00002 2.10445 A17 0.01665 -0.00008 -0.00682 -0.00328 -0.01013 0.00653 A18 2.30280 -0.00014 0.00037 -0.00015 0.00024 2.30304 A19 3.08152 -0.00013 -0.00550 -0.00264 -0.00813 3.07338 A20 1.98135 0.00005 -0.00154 -0.00055 -0.00209 1.97926 A21 1.21243 0.00003 0.00414 0.00188 0.00603 1.21846 A22 1.43093 0.00002 -0.00702 -0.00340 -0.01046 1.42047 A23 1.39962 0.00003 -0.00627 -0.00294 -0.00920 1.39042 A24 1.39451 0.00005 0.00301 0.00113 0.00421 1.39873 A25 1.54993 0.00004 -0.00718 -0.00319 -0.01061 1.53932 A26 3.01973 0.00000 0.00148 0.00020 0.00167 3.02140 A27 3.20961 -0.00002 0.00014 0.00096 0.00097 3.21058 D1 0.00058 -0.00001 0.00009 -0.00004 -0.00005 0.00053 D2 3.14114 -0.00001 -0.00001 0.00008 -0.00002 3.14112 D3 -3.13955 0.00000 -0.00008 -0.00027 -0.00035 -3.13990 D4 0.00100 0.00000 -0.00018 -0.00015 -0.00032 0.00068 D5 1.59994 0.00000 0.00030 0.00086 0.00118 1.60112 D6 -1.64298 0.00001 0.00129 0.00106 0.00238 -1.64060 D7 0.00126 0.00001 0.00050 -0.00034 0.00037 0.00162 D8 0.05839 -0.00001 0.02000 -0.01116 0.00881 0.06720 D9 3.14147 -0.00001 0.00066 -0.00012 0.00065 -3.14107 D10 -3.08458 -0.00002 0.02016 -0.01094 0.00909 -3.07549 D11 -1.53741 0.00000 -0.00078 0.00066 -0.00010 -1.53751 D12 -0.00096 0.00000 -0.00016 0.00015 -0.00007 -0.00102 D13 3.14103 0.00001 -0.00010 0.00008 0.00002 3.14105 D14 -3.14147 0.00000 -0.00006 0.00003 -0.00010 -3.14157 D15 0.00052 0.00001 0.00001 -0.00005 -0.00001 0.00050 D16 -0.00027 0.00002 -0.00026 0.00004 -0.00007 -0.00034 D17 -3.13964 0.00000 0.00027 -0.00027 0.00012 -3.13952 D18 3.14093 0.00001 -0.00032 0.00012 -0.00015 3.14078 D19 0.00156 0.00000 0.00021 -0.00019 0.00004 0.00160 D20 0.00176 -0.00002 0.00071 -0.00033 0.00030 0.00206 D21 -3.13583 -0.00001 0.00130 -0.00079 0.00052 -3.13531 D22 3.14121 -0.00001 0.00020 -0.00004 0.00012 3.14134 D23 0.00363 0.00000 0.00079 -0.00049 0.00034 0.00397 D24 2.10844 -0.00002 -0.04020 -0.01842 -0.05838 2.05006 D25 -1.04138 -0.00001 -0.04345 -0.01746 -0.06075 -1.10214 D26 -0.00245 0.00001 -0.00091 0.00052 -0.00049 -0.00294 D27 2.97422 0.00002 0.00151 0.00036 0.00199 2.97621 D28 3.13533 0.00000 -0.00147 0.00096 -0.00070 3.13463 D29 -0.17119 0.00001 0.00095 0.00079 0.00178 -0.16940 D30 -1.05592 0.00000 -0.04415 -0.01795 -0.06223 -1.11815 D31 1.64937 0.00000 0.00128 0.00192 0.00315 1.65252 D32 1.52228 0.00001 0.00253 0.00273 0.00522 1.52749 D33 -1.02225 -0.00001 -0.06296 -0.00561 -0.06865 -1.09090 D34 2.01362 0.00000 -0.04151 -0.01631 -0.05797 1.95565 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.044498 0.001800 NO RMS Displacement 0.008092 0.001200 NO Predicted change in Energy=-1.372149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 22:59:40 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062254 0.049603 -0.267934 2 6 0 0.051361 0.071982 1.143439 3 6 0 1.335706 0.020239 1.725298 4 6 0 2.495376 -0.053990 0.925210 5 6 0 2.356385 -0.076754 -0.484262 6 7 0 1.098714 -0.021083 -0.915770 7 1 0 1.433344 0.037390 2.807102 8 1 0 -0.998331 0.086347 -0.816883 9 1 0 -0.855893 0.129386 1.735974 10 1 0 3.493663 -0.096709 1.348529 11 1 0 3.180712 -0.138000 -1.189807 12 1 0 0.900863 0.331375 -3.510432 13 1 0 0.852766 -0.414905 -3.472180 14 1 0 4.948099 -0.268403 -2.731927 15 1 0 5.126442 0.366905 -2.385370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416116 0.000000 3 C 2.434775 1.410950 0.000000 4 C 2.824145 2.456970 1.410846 0.000000 5 C 2.431579 2.825716 2.435847 1.416492 0.000000 6 N 1.331366 2.312132 2.652002 2.311050 1.330802 7 H 3.419476 2.163065 1.086337 2.162817 3.420250 8 H 1.085788 2.223718 3.451780 3.906478 3.375109 9 H 2.156821 1.085128 2.194341 3.452820 3.910329 10 H 3.908824 3.452529 2.193720 1.085173 2.157064 11 H 3.376666 3.909088 3.453539 2.224869 1.086766 12 H 3.394227 4.737875 5.262962 4.729260 3.382724 13 H 3.364553 4.709909 5.237973 4.708021 3.361974 14 H 5.592497 6.253988 5.744523 4.408681 3.435943 15 H 5.613090 6.188370 5.602450 4.249659 3.388843 6 7 8 9 10 6 N 0.000000 7 H 3.738339 0.000000 8 H 2.102123 4.364483 0.000000 9 H 3.297707 2.529108 2.557189 0.000000 10 H 3.296748 2.527910 4.990043 4.372627 0.000000 11 H 2.103208 4.365701 4.201644 4.992582 2.557889 12 H 2.625955 6.346748 3.304873 5.536403 5.524072 13 H 2.598233 6.322264 3.275426 5.508233 5.505890 14 H 4.263491 6.567180 6.257257 7.335304 4.335318 15 H 4.304980 6.380385 6.328643 7.268440 4.101574 11 12 13 14 15 11 H 0.000000 12 H 3.286842 0.000000 13 H 3.271886 0.748807 0.000000 14 H 2.349211 4.164844 4.164275 0.000000 15 H 2.338838 4.372934 4.478470 0.745335 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8604788 3.5233371 2.0527026 Leave Link 202 at Thu Jun 5 22:59:49 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9547614173 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 22:59:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 22:59:52 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 22:59:53 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.310252116613 Leave Link 401 at Thu Jun 5 22:59:55 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264342615516 DIIS: error= 2.26D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264342615516 IErMin= 1 ErrMin= 2.26D-04 ErrMax= 2.26D-04 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.52D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.79D-05 MaxDP=6.66D-04 OVMax= 9.72D-04 Cycle 2 Pass 0 IDiag 1: E= -250.264351424481 Delta-E= -0.000008808964 Rises=F Damp=F DIIS: error= 3.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264351424481 IErMin= 2 ErrMin= 3.12D-05 ErrMax= 3.12D-05 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 1.52D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-01 0.107D+01 Coeff: -0.693D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.93D-06 MaxDP=1.04D-04 DE=-8.81D-06 OVMax= 1.93D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -250.264348919914 Delta-E= 0.000002504566 Rises=F Damp=F DIIS: error= 4.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264348919914 IErMin= 1 ErrMin= 4.35D-05 ErrMax= 4.35D-05 EMaxC= 1.00D-01 BMatC= 3.71D-07 BMatP= 3.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.93D-06 MaxDP=1.04D-04 DE= 2.50D-06 OVMax= 4.37D-04 Cycle 4 Pass 1 IDiag 1: E= -250.264348721439 Delta-E= 0.000000198475 Rises=F Damp=F DIIS: error= 8.61D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -250.264348919914 IErMin= 1 ErrMin= 4.35D-05 ErrMax= 8.61D-05 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 3.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.644D+00 0.356D+00 Coeff: 0.644D+00 0.356D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.65D-06 MaxDP=1.55D-04 DE= 1.98D-07 OVMax= 3.08D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264349063849 Delta-E= -0.000000342410 Rises=F Damp=F DIIS: error= 8.20D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264349063849 IErMin= 3 ErrMin= 8.20D-06 ErrMax= 8.20D-06 EMaxC= 1.00D-01 BMatC= 9.01D-09 BMatP= 3.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.179D-01 0.720D-01 0.946D+00 Coeff: -0.179D-01 0.720D-01 0.946D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.72D-05 DE=-3.42D-07 OVMax= 2.52D-05 Cycle 6 Pass 1 IDiag 1: E= -250.264349066485 Delta-E= -0.000000002637 Rises=F Damp=F DIIS: error= 2.70D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264349066485 IErMin= 4 ErrMin= 2.70D-06 ErrMax= 2.70D-06 EMaxC= 1.00D-01 BMatC= 1.75D-09 BMatP= 9.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-01 0.345D-01 0.554D+00 0.436D+00 Coeff: -0.244D-01 0.345D-01 0.554D+00 0.436D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.28D-07 MaxDP=8.95D-06 DE=-2.64D-09 OVMax= 8.62D-06 Cycle 7 Pass 1 IDiag 1: E= -250.264349066911 Delta-E= -0.000000000426 Rises=F Damp=F DIIS: error= 1.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264349066911 IErMin= 5 ErrMin= 1.05D-06 ErrMax= 1.05D-06 EMaxC= 1.00D-01 BMatC= 1.55D-10 BMatP= 1.75D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.840D-02 0.616D-02 0.130D+00 0.237D+00 0.635D+00 Coeff: -0.840D-02 0.616D-02 0.130D+00 0.237D+00 0.635D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.30D-07 MaxDP=2.42D-06 DE=-4.26D-10 OVMax= 5.59D-06 Cycle 8 Pass 1 IDiag 1: E= -250.264349066964 Delta-E= -0.000000000053 Rises=F Damp=F DIIS: error= 3.91D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264349066964 IErMin= 6 ErrMin= 3.91D-07 ErrMax= 3.91D-07 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 1.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02-0.137D-02-0.415D-02 0.520D-01 0.310D+00 0.645D+00 Coeff: -0.141D-02-0.137D-02-0.415D-02 0.520D-01 0.310D+00 0.645D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.42D-08 MaxDP=1.36D-06 DE=-5.30D-11 OVMax= 3.67D-06 Cycle 9 Pass 1 IDiag 1: E= -250.264349066977 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 1.57D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264349066977 IErMin= 7 ErrMin= 1.57D-07 ErrMax= 1.57D-07 EMaxC= 1.00D-01 BMatC= 6.05D-12 BMatP= 2.28D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.275D-02-0.325D-02-0.555D-01-0.677D-01-0.680D-01 0.365D+00 Coeff-Com: 0.826D+00 Coeff: 0.275D-02-0.325D-02-0.555D-01-0.677D-01-0.680D-01 0.365D+00 Coeff: 0.826D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.14D-08 MaxDP=1.51D-06 DE=-1.30D-11 OVMax= 3.68D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264349066979 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 7.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264349066979 IErMin= 8 ErrMin= 7.07D-08 ErrMax= 7.07D-08 EMaxC= 1.00D-01 BMatC= 3.71D-13 BMatP= 6.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.500D-03-0.268D-03-0.669D-02-0.136D-01-0.406D-01-0.229D-01 Coeff-Com: 0.115D+00 0.968D+00 Coeff: 0.500D-03-0.268D-03-0.669D-02-0.136D-01-0.406D-01-0.229D-01 Coeff: 0.115D+00 0.968D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.14D-08 MaxDP=6.90D-07 DE=-1.53D-12 OVMax= 1.68D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264349066983 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264349066983 IErMin= 9 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D-01 BMatC= 1.99D-13 BMatP= 3.71D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.420D-03 0.649D-03 0.995D-02 0.101D-01-0.672D-02-0.104D+00 Coeff-Com: -0.145D+00 0.524D+00 0.712D+00 Coeff: -0.420D-03 0.649D-03 0.995D-02 0.101D-01-0.672D-02-0.104D+00 Coeff: -0.145D+00 0.524D+00 0.712D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=3.72D-07 DE=-3.64D-12 OVMax= 9.12D-07 Cycle 12 Pass 1 IDiag 1: E= -250.264349066982 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.48D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.264349066983 IErMin=10 ErrMin= 1.48D-08 ErrMax= 1.48D-08 EMaxC= 1.00D-01 BMatC= 3.04D-14 BMatP= 1.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.285D-03 0.326D-03 0.561D-02 0.753D-02 0.626D-02-0.354D-01 Coeff-Com: -0.830D-01 0.115D-02 0.273D+00 0.825D+00 Coeff: -0.285D-03 0.326D-03 0.561D-02 0.753D-02 0.626D-02-0.354D-01 Coeff: -0.830D-01 0.115D-02 0.273D+00 0.825D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.33D-09 MaxDP=1.69D-07 DE= 6.25D-13 OVMax= 4.22D-07 SCF Done: E(UB+HF-LYP) = -250.264349067 A.U. after 12 cycles Convg = 0.5335D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487070413715D+02 PE=-1.025513954547D+03 EE= 2.985878026912D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 23:00:18 2008, MaxMem= 62914560 cpu: 41.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 23:00:19 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 23:00:20 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 23:00:27 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34515223D+00-4.76446908D-03 3.52016078D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249817 0.000067468 0.000226053 2 6 0.000104046 -0.000007893 -0.000037406 3 6 0.000085867 0.000060234 -0.000125433 4 6 -0.000116663 -0.000078191 0.000240749 5 6 -0.000431458 -0.000160425 0.000083963 6 7 -0.000003458 -0.000186397 -0.000269475 7 1 -0.000012691 -0.000008481 -0.000001600 8 1 0.000078368 0.000027347 -0.000077759 9 1 0.000025743 0.000006059 0.000049274 10 1 -0.000012251 -0.000005691 0.000015720 11 1 0.000001934 0.000354527 -0.000037912 12 1 -0.000020147 -0.000075724 0.000020293 13 1 -0.000008253 0.000060317 -0.000058659 14 1 0.000032919 -0.000044918 0.000038060 15 1 0.000026227 -0.000008232 -0.000065869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431458 RMS 0.000127217 Leave Link 716 at Thu Jun 5 23:00:29 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000256755 RMS 0.000068445 Search for a local minimum. Step number 53 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 Trust test= 1.46D+00 RLast= 1.41D-01 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00004 0.00014 0.00029 0.00047 0.00130 Eigenvalues --- 0.00189 0.00672 0.01009 0.01533 0.01589 Eigenvalues --- 0.01697 0.01980 0.02020 0.02220 0.04845 Eigenvalues --- 0.05309 0.08176 0.12335 0.12375 0.14318 Eigenvalues --- 0.15879 0.15998 0.16111 0.20570 0.23575 Eigenvalues --- 0.24173 0.35252 0.35351 0.35362 0.35393 Eigenvalues --- 0.35536 0.38247 0.38710 0.41645 0.44234 Eigenvalues --- 0.45732 0.46552 0.53323 0.773961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.99202748D-06. Quartic linear search produced a step of 1.02858. Iteration 1 RMS(Cart)= 0.00110760 RMS(Int)= 0.01878352 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.01878352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67607 0.00000 0.00035 0.00006 0.00004 2.67611 R2 2.51592 -0.00020 -0.00038 -0.00017 -0.00005 2.51586 R3 2.05184 -0.00003 0.00003 0.00001 0.00000 2.05185 R4 6.41416 0.00004 0.00400 0.00397 0.00080 6.41496 R5 2.66631 -0.00015 -0.00008 -0.00009 -0.00002 2.66629 R6 2.05059 0.00001 -0.00003 -0.00001 0.00000 2.05059 R7 2.66611 -0.00026 0.00034 -0.00003 0.00003 2.66614 R8 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R9 2.67678 0.00014 -0.00029 -0.00001 -0.00003 2.67675 R10 2.05068 -0.00001 -0.00001 -0.00001 0.00000 2.05068 R11 2.51485 -0.00020 0.00025 -0.00007 0.00002 2.51487 R12 2.05369 0.00001 -0.00004 0.00001 0.00000 2.05369 R13 6.49299 0.00012 -0.01339 0.00212 -0.00112 6.49187 R14 4.96234 -0.00001 0.00039 0.00321 0.00036 4.96270 R15 8.05683 -0.00004 0.00560 0.00853 0.00141 8.05824 R16 1.41504 -0.00006 -0.00027 -0.00016 -0.00004 1.41500 R17 1.40848 -0.00003 -0.00022 -0.00010 0.00002 1.40849 A1 1.99967 0.00010 -0.00007 0.00014 0.00001 1.99967 A2 2.18037 0.00002 -0.00090 -0.00022 -0.00011 2.18026 A3 2.10315 -0.00013 0.00097 0.00008 0.00011 2.10326 A4 1.32724 -0.00007 0.00231 0.00033 0.00026 1.32750 A5 2.07540 0.00003 -0.00012 -0.00004 -0.00002 2.07538 A6 2.06915 0.00004 -0.00020 0.00000 -0.00002 2.06913 A7 2.13864 -0.00007 0.00032 0.00004 0.00004 2.13867 A8 2.11329 -0.00005 0.00007 -0.00002 0.00001 2.11330 A9 2.08507 0.00001 0.00011 0.00002 0.00001 2.08508 A10 2.08482 0.00004 -0.00017 0.00000 -0.00002 2.08480 A11 2.07656 -0.00003 -0.00001 -0.00005 -0.00001 2.07656 A12 2.13768 -0.00001 -0.00012 0.00001 -0.00001 2.13767 A13 2.06894 0.00003 0.00013 0.00004 0.00002 2.06896 A14 1.99841 0.00013 -0.00011 0.00015 0.00000 1.99841 A15 2.18032 -0.00004 0.00009 -0.00011 0.00000 2.18032 A16 2.10445 -0.00009 0.00002 -0.00004 0.00000 2.10445 A17 0.00653 -0.00008 -0.01041 -0.00378 -0.00142 0.00511 A18 2.30304 -0.00018 0.00025 -0.00019 0.00001 2.30304 A19 3.07338 -0.00016 -0.00837 -0.00293 -0.00113 3.07225 A20 1.97926 0.00008 -0.00215 -0.00047 -0.00026 1.97900 A21 1.21846 0.00005 0.00620 0.00220 0.00084 1.21930 A22 1.42047 0.00004 -0.01075 -0.00328 -0.00141 1.41906 A23 1.39042 0.00004 -0.00946 -0.00284 -0.00123 1.38919 A24 1.39873 0.00005 0.00434 0.00182 0.00062 1.39934 A25 1.53932 0.00004 -0.01091 -0.00343 -0.00146 1.53786 A26 3.02140 0.00000 0.00172 0.00039 0.00021 3.02161 A27 3.21058 -0.00001 0.00100 0.00135 0.00033 3.21091 D1 0.00053 -0.00002 -0.00005 0.00010 0.00000 0.00053 D2 3.14112 -0.00001 -0.00002 0.00022 0.00002 3.14113 D3 -3.13990 0.00001 -0.00036 -0.00029 -0.00007 -3.13997 D4 0.00068 0.00001 -0.00033 -0.00016 -0.00005 0.00063 D5 1.60112 0.00000 0.00121 0.00082 0.00020 1.60133 D6 -1.64060 0.00000 0.00245 0.00117 0.00036 -1.64024 D7 0.00162 0.00001 0.00038 -0.00070 -0.00002 0.00160 D8 0.06720 0.00000 0.00906 -0.01760 -0.00085 0.06635 D9 -3.14107 -0.00001 0.00067 -0.00033 0.00004 -3.14103 D10 -3.07549 -0.00003 0.00935 -0.01723 -0.00078 -3.07628 D11 -1.53751 0.00001 -0.00010 0.00063 0.00006 -1.53745 D12 -0.00102 0.00000 -0.00007 0.00023 0.00001 -0.00101 D13 3.14105 0.00001 0.00002 0.00001 0.00001 3.14105 D14 -3.14157 0.00000 -0.00010 0.00010 0.00000 -3.14157 D15 0.00050 0.00001 -0.00001 -0.00012 -0.00001 0.00049 D16 -0.00034 0.00002 -0.00007 -0.00009 -0.00001 -0.00034 D17 -3.13952 0.00001 0.00012 -0.00049 -0.00003 -3.13955 D18 3.14078 0.00001 -0.00015 0.00013 0.00000 3.14078 D19 0.00160 0.00000 0.00004 -0.00027 -0.00002 0.00157 D20 0.00206 -0.00003 0.00031 -0.00037 -0.00001 0.00204 D21 -3.13531 -0.00001 0.00053 -0.00124 -0.00007 -3.13539 D22 3.14134 -0.00001 0.00012 0.00002 0.00001 3.14135 D23 0.00397 0.00001 0.00035 -0.00086 -0.00005 0.00392 D24 2.05006 -0.00002 -0.06005 -0.02188 -0.00817 2.04189 D25 -1.10214 -0.00001 -0.06249 -0.02024 -0.00826 -1.11039 D26 -0.00294 0.00001 -0.00051 0.00084 0.00003 -0.00292 D27 2.97621 0.00002 0.00205 0.00050 0.00026 2.97648 D28 3.13463 -0.00001 -0.00072 0.00167 0.00009 3.13471 D29 -0.16940 0.00001 0.00183 0.00134 0.00032 -0.16908 D30 -1.11815 -0.00001 -0.06401 -0.02110 -0.00862 -1.12677 D31 1.65252 0.00001 0.00324 0.00201 0.00052 1.65305 D32 1.52749 0.00000 0.00537 0.00323 0.00086 1.52835 D33 -1.09090 0.00000 -0.07061 -0.00228 -0.00730 -1.09820 D34 1.95565 0.00000 -0.05963 -0.01902 -0.00787 1.94778 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.005948 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-3.222204D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 23:00:30 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062397 0.049907 -0.267919 2 6 0 0.051475 0.072194 1.143457 3 6 0 1.335911 0.020098 1.725063 4 6 0 2.495426 -0.054375 0.924745 5 6 0 2.356160 -0.077031 -0.484686 6 7 0 1.098410 -0.021042 -0.915956 7 1 0 1.433774 0.037168 2.806849 8 1 0 -0.998628 0.086860 -0.816596 9 1 0 -0.855671 0.129787 1.736136 10 1 0 3.493777 -0.097339 1.347886 11 1 0 3.180340 -0.138377 -1.190391 12 1 0 0.900821 0.331007 -3.510886 13 1 0 0.852157 -0.415158 -3.471544 14 1 0 4.950128 -0.269389 -2.728779 15 1 0 5.125268 0.369072 -2.386390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416138 0.000000 3 C 2.434775 1.410941 0.000000 4 C 2.824143 2.456981 1.410862 0.000000 5 C 2.431567 2.825720 2.435843 1.416476 0.000000 6 N 1.331337 2.312131 2.651995 2.311048 1.330813 7 H 3.419486 2.163065 1.086337 2.162822 3.420239 8 H 1.085790 2.223677 3.451747 3.906486 3.375148 9 H 2.156826 1.085126 2.194353 3.452843 3.910329 10 H 3.908821 3.452532 2.193728 1.085172 2.157059 11 H 3.376647 3.909090 3.453536 2.224852 1.086764 12 H 3.394649 4.738279 5.263187 4.729282 3.382661 13 H 3.363913 4.709229 5.237193 4.707213 3.361202 14 H 5.593138 6.253615 5.743090 4.406817 3.435350 15 H 5.612634 6.188000 5.602237 4.249588 3.388724 6 7 8 9 10 6 N 0.000000 7 H 3.738332 0.000000 8 H 2.102162 4.364447 0.000000 9 H 3.297692 2.529143 2.557092 0.000000 10 H 3.296754 2.527899 4.990052 4.372645 0.000000 11 H 2.103215 4.365688 4.201693 4.992580 2.557886 12 H 2.626147 6.346980 3.305558 5.536876 5.524000 13 H 2.597499 6.321479 3.275084 5.507592 5.505095 14 H 4.264239 6.565203 6.258678 7.334992 4.332408 15 H 4.304643 6.380205 6.328191 7.268020 4.101722 11 12 13 14 15 11 H 0.000000 12 H 3.286522 0.000000 13 H 3.271193 0.748785 0.000000 14 H 2.348606 4.167620 4.167291 0.000000 15 H 2.338945 4.371715 4.477952 0.745343 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8602406 3.5236523 2.0528196 Leave Link 202 at Thu Jun 5 23:00:32 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9564293975 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 23:00:34 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 23:00:36 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 23:00:37 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 23:00:39 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264349211688 DIIS: error= 3.49D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264349211688 IErMin= 1 ErrMin= 3.49D-05 ErrMax= 3.49D-05 EMaxC= 1.00D-01 BMatC= 3.15D-07 BMatP= 3.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.00D-06 MaxDP=9.00D-05 OVMax= 1.44D-04 Cycle 2 Pass 1 IDiag 1: E= -250.264349395876 Delta-E= -0.000000184188 Rises=F Damp=F DIIS: error= 4.92D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264349395876 IErMin= 2 ErrMin= 4.92D-06 ErrMax= 4.92D-06 EMaxC= 1.00D-01 BMatC= 4.51D-09 BMatP= 3.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.722D-01 0.107D+01 Coeff: -0.722D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=1.40D-05 DE=-1.84D-07 OVMax= 2.80D-05 Cycle 3 Pass 1 IDiag 1: E= -250.264349396862 Delta-E= -0.000000000986 Rises=F Damp=F DIIS: error= 6.68D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264349396862 IErMin= 2 ErrMin= 4.92D-06 ErrMax= 6.68D-06 EMaxC= 1.00D-01 BMatC= 5.75D-09 BMatP= 4.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-01 0.638D+00 0.413D+00 Coeff: -0.502D-01 0.638D+00 0.413D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.04D-07 MaxDP=1.19D-05 DE=-9.86D-10 OVMax= 2.47D-05 Cycle 4 Pass 1 IDiag 1: E= -250.264349398557 Delta-E= -0.000000001695 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264349398557 IErMin= 4 ErrMin= 1.72D-06 ErrMax= 1.72D-06 EMaxC= 1.00D-01 BMatC= 3.97D-10 BMatP= 4.51D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.726D-02 0.658D-01 0.212D+00 0.729D+00 Coeff: -0.726D-02 0.658D-01 0.212D+00 0.729D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.91D-07 MaxDP=2.50D-06 DE=-1.70D-09 OVMax= 5.91D-06 Cycle 5 Pass 1 IDiag 1: E= -250.264349398697 Delta-E= -0.000000000140 Rises=F Damp=F DIIS: error= 2.26D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264349398697 IErMin= 5 ErrMin= 2.26D-07 ErrMax= 2.26D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 3.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.122D-02-0.223D-01 0.257D-01 0.169D+00 0.827D+00 Coeff: 0.122D-02-0.223D-01 0.257D-01 0.169D+00 0.827D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.78D-08 MaxDP=1.03D-06 DE=-1.40D-10 OVMax= 2.75D-06 Cycle 6 Pass 1 IDiag 1: E= -250.264349398702 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264349398702 IErMin= 5 ErrMin= 2.26D-07 ErrMax= 3.52D-07 EMaxC= 1.00D-01 BMatC= 1.59D-11 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.296D-01-0.197D-01-0.561D-02 0.604D+00 0.448D+00 Coeff: 0.228D-02-0.296D-01-0.197D-01-0.561D-02 0.604D+00 0.448D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.71D-08 MaxDP=6.28D-07 DE=-4.89D-12 OVMax= 1.49D-06 Cycle 7 Pass 1 IDiag 1: E= -250.264349398708 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.84D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264349398708 IErMin= 7 ErrMin= 8.84D-08 ErrMax= 8.84D-08 EMaxC= 1.00D-01 BMatC= 4.99D-13 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.585D-03-0.930D-02-0.356D-01-0.708D-01 0.806D-01 Coeff-Com: 0.104D+01 Coeff: 0.144D-03-0.585D-03-0.930D-02-0.356D-01-0.708D-01 0.806D-01 Coeff: 0.104D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.47D-08 MaxDP=6.31D-07 DE=-6.42D-12 OVMax= 1.50D-06 Cycle 8 Pass 1 IDiag 1: E= -250.264349398709 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.30D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264349398709 IErMin= 8 ErrMin= 4.30D-08 ErrMax= 4.30D-08 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 4.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-03 0.356D-02-0.111D-02-0.129D-01-0.107D+00-0.278D-01 Coeff-Com: 0.408D+00 0.737D+00 Coeff: -0.228D-03 0.356D-02-0.111D-02-0.129D-01-0.107D+00-0.278D-01 Coeff: 0.408D+00 0.737D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.96D-09 MaxDP=2.60D-07 DE=-7.96D-13 OVMax= 6.33D-07 SCF Done: E(UB+HF-LYP) = -250.264349399 A.U. after 8 cycles Convg = 0.9964D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487070743512D+02 PE=-1.025517383314D+03 EE= 2.985895301663D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 23:01:01 2008, MaxMem= 62914560 cpu: 36.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1167 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 23:01:02 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 23:01:04 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 23:01:10 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34504936D+00-4.70541500D-03 3.51593934D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000228619 0.000065301 0.000255092 2 6 0.000107446 -0.000007961 -0.000050936 3 6 0.000095061 0.000060402 -0.000125008 4 6 -0.000126217 -0.000077764 0.000251242 5 6 -0.000435264 -0.000158175 0.000077970 6 7 0.000011168 -0.000186432 -0.000281335 7 1 -0.000013909 -0.000008372 -0.000001603 8 1 0.000085397 0.000028279 -0.000086266 9 1 0.000026305 0.000005944 0.000051859 10 1 -0.000011486 -0.000005761 0.000015275 11 1 0.000001718 0.000353854 -0.000037476 12 1 -0.000019852 -0.000059613 0.000020063 13 1 -0.000008971 0.000044131 -0.000060022 14 1 0.000035731 -0.000040125 0.000038708 15 1 0.000024255 -0.000013706 -0.000067562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435264 RMS 0.000129077 Leave Link 716 at Thu Jun 5 23:01:12 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000264568 RMS 0.000069084 Search for a local minimum. Step number 54 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 Trust test= 1.03D+00 RLast= 1.85D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00003 0.00010 0.00030 0.00048 0.00128 Eigenvalues --- 0.00187 0.00521 0.01020 0.01528 0.01588 Eigenvalues --- 0.01692 0.01982 0.02021 0.02218 0.04702 Eigenvalues --- 0.05308 0.07947 0.12251 0.13870 0.14486 Eigenvalues --- 0.15883 0.15996 0.16165 0.19847 0.22340 Eigenvalues --- 0.24247 0.35252 0.35352 0.35361 0.35394 Eigenvalues --- 0.35532 0.38518 0.39350 0.42209 0.44126 Eigenvalues --- 0.46159 0.51913 0.55158 0.661781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.50144797D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00479434 RMS(Int)= 0.00044204 Iteration 2 RMS(Cart)= 0.00012612 RMS(Int)= 0.00006407 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00006392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67611 0.00000 0.00008 0.00033 0.00041 2.67653 R2 2.51586 -0.00019 -0.00011 -0.00063 -0.00074 2.51512 R3 2.05185 -0.00003 0.00001 0.00003 0.00004 2.05189 R4 6.41496 0.00005 0.00159 -0.01395 -0.01237 6.40259 R5 2.66629 -0.00015 -0.00003 -0.00024 -0.00026 2.66603 R6 2.05059 0.00001 -0.00001 -0.00004 -0.00004 2.05055 R7 2.66614 -0.00026 0.00006 0.00006 0.00013 2.66628 R8 2.05288 0.00000 0.00000 0.00001 0.00001 2.05289 R9 2.67675 0.00015 -0.00006 -0.00014 -0.00020 2.67655 R10 2.05068 -0.00001 0.00000 -0.00004 -0.00005 2.05063 R11 2.51487 -0.00020 0.00004 -0.00010 -0.00007 2.51480 R12 2.05369 0.00001 -0.00001 0.00007 0.00007 2.05375 R13 6.49187 0.00012 -0.00224 0.00678 0.00457 6.49644 R14 4.96270 -0.00001 0.00072 -0.00991 -0.00918 4.95352 R15 8.05824 -0.00005 0.00283 -0.00378 -0.00098 8.05726 R16 1.41500 -0.00005 -0.00008 -0.00076 -0.00084 1.41416 R17 1.40849 -0.00004 0.00003 -0.00043 -0.00040 1.40809 A1 1.99967 0.00010 0.00001 0.00026 0.00024 1.99991 A2 2.18026 0.00003 -0.00022 -0.00095 -0.00116 2.17909 A3 2.10326 -0.00013 0.00021 0.00069 0.00092 2.10418 A4 1.32750 -0.00008 0.00053 -0.00044 0.00008 1.32758 A5 2.07538 0.00004 -0.00003 -0.00016 -0.00019 2.07519 A6 2.06913 0.00004 -0.00004 -0.00005 -0.00008 2.06905 A7 2.13867 -0.00007 0.00007 0.00020 0.00027 2.13895 A8 2.11330 -0.00005 0.00001 0.00005 0.00007 2.11337 A9 2.08508 0.00001 0.00002 0.00006 0.00008 2.08516 A10 2.08480 0.00004 -0.00004 -0.00011 -0.00015 2.08465 A11 2.07656 -0.00003 -0.00001 -0.00022 -0.00024 2.07632 A12 2.13767 -0.00001 -0.00002 -0.00003 -0.00005 2.13762 A13 2.06896 0.00003 0.00003 0.00025 0.00029 2.06925 A14 1.99841 0.00013 0.00001 0.00037 0.00035 1.99877 A15 2.18032 -0.00004 -0.00001 0.00007 0.00010 2.18041 A16 2.10445 -0.00008 0.00000 -0.00043 -0.00044 2.10401 A17 0.00511 -0.00008 -0.00284 0.00544 0.00260 0.00771 A18 2.30304 -0.00019 0.00001 -0.00029 -0.00023 2.30281 A19 3.07225 -0.00016 -0.00226 0.00487 0.00244 3.07469 A20 1.97900 0.00008 -0.00052 0.00243 0.00191 1.98091 A21 1.21930 0.00005 0.00168 -0.00300 -0.00133 1.21798 A22 1.41906 0.00004 -0.00281 0.01360 0.01074 1.42980 A23 1.38919 0.00004 -0.00246 0.01718 0.01473 1.40392 A24 1.39934 0.00005 0.00123 0.00668 0.00789 1.40724 A25 1.53786 0.00004 -0.00291 0.01180 0.00886 1.54672 A26 3.02161 0.00000 0.00042 0.00140 0.00181 3.02342 A27 3.21091 -0.00001 0.00065 -0.00698 -0.00640 3.20450 D1 0.00053 -0.00002 0.00000 0.00024 0.00015 0.00069 D2 3.14113 -0.00001 0.00003 0.00107 0.00101 -3.14104 D3 -3.13997 0.00001 -0.00013 -0.00193 -0.00204 3.14118 D4 0.00063 0.00001 -0.00010 -0.00110 -0.00119 -0.00055 D5 1.60133 0.00000 0.00041 0.01049 0.01095 1.61228 D6 -1.64024 0.00000 0.00073 0.01225 0.01301 -1.62722 D7 0.00160 0.00001 -0.00004 -0.00293 -0.00278 -0.00118 D8 0.06635 0.00000 -0.00169 -0.08218 -0.08388 -0.01753 D9 -3.14103 -0.00001 0.00008 -0.00087 -0.00069 3.14147 D10 -3.07628 -0.00003 -0.00157 -0.08012 -0.08179 3.12512 D11 -1.53745 0.00001 0.00011 0.01358 0.01372 -1.52373 D12 -0.00101 0.00000 0.00003 0.00103 0.00100 -0.00001 D13 3.14105 0.00001 0.00001 0.00023 0.00026 3.14132 D14 -3.14157 0.00000 -0.00001 0.00016 0.00011 -3.14146 D15 0.00049 0.00001 -0.00002 -0.00063 -0.00063 -0.00014 D16 -0.00034 0.00002 -0.00001 -0.00015 -0.00005 -0.00039 D17 -3.13955 0.00001 -0.00006 -0.00215 -0.00213 3.14150 D18 3.14078 0.00001 0.00000 0.00065 0.00069 3.14147 D19 0.00157 0.00000 -0.00004 -0.00136 -0.00140 0.00018 D20 0.00204 -0.00003 -0.00002 -0.00192 -0.00197 0.00007 D21 -3.13539 -0.00001 -0.00015 -0.00631 -0.00636 3.14144 D22 3.14135 -0.00001 0.00002 0.00001 0.00003 3.14138 D23 0.00392 0.00001 -0.00010 -0.00438 -0.00436 -0.00045 D24 2.04189 -0.00002 -0.01635 0.01154 -0.00464 2.03725 D25 -1.11039 -0.00001 -0.01651 0.02346 0.00691 -1.10348 D26 -0.00292 0.00001 0.00006 0.00378 0.00370 0.00079 D27 2.97648 0.00002 0.00052 0.00157 0.00220 2.97867 D28 3.13471 -0.00001 0.00017 0.00797 0.00789 -3.14058 D29 -0.16908 0.00001 0.00064 0.00576 0.00638 -0.16270 D30 -1.12677 -0.00001 -0.01724 0.03239 0.01508 -1.11170 D31 1.65305 0.00001 0.00105 0.00883 0.00983 1.66287 D32 1.52835 0.00000 0.00172 0.01260 0.01424 1.54259 D33 -1.09820 0.00000 -0.01461 0.10324 0.08863 -1.00958 D34 1.94778 0.00000 -0.01575 0.02418 0.00838 1.95616 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.015971 0.001800 NO RMS Displacement 0.004898 0.001200 NO Predicted change in Energy=-1.698652D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 23:01:13 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060814 0.052586 -0.268933 2 6 0 0.051317 0.075224 1.142796 3 6 0 1.334797 0.019023 1.725796 4 6 0 2.495116 -0.058641 0.926823 5 6 0 2.357170 -0.080361 -0.482645 6 7 0 1.100077 -0.022845 -0.915506 7 1 0 1.431595 0.036058 2.807684 8 1 0 -0.996951 0.090704 -0.817734 9 1 0 -0.856466 0.135423 1.734194 10 1 0 3.492877 -0.102835 1.351165 11 1 0 3.182127 -0.138258 -1.187789 12 1 0 0.901603 0.324873 -3.506040 13 1 0 0.843706 -0.420613 -3.475890 14 1 0 4.949523 -0.261343 -2.733245 15 1 0 5.131275 0.374388 -2.389688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416356 0.000000 3 C 2.434708 1.410804 0.000000 4 C 2.824001 2.456973 1.410932 0.000000 5 C 2.431048 2.825460 2.435638 1.416369 0.000000 6 N 1.330944 2.312168 2.652041 2.311189 1.330775 7 H 3.419522 2.162996 1.086343 2.162795 3.420015 8 H 1.085812 2.223238 3.451338 3.906445 3.375156 9 H 2.156952 1.085102 2.194369 3.452914 3.910038 10 H 3.908656 3.452456 2.193742 1.085148 2.157126 11 H 3.376001 3.908858 3.453453 2.224838 1.086800 12 H 3.388104 4.732546 5.258642 4.726166 3.379913 13 H 3.365508 4.712324 5.243280 4.716149 3.371330 14 H 5.592393 6.255349 5.746990 4.411496 3.437768 15 H 5.617735 6.194668 5.610413 4.258649 3.396950 6 7 8 9 10 6 N 0.000000 7 H 3.738384 0.000000 8 H 2.102374 4.363998 0.000000 9 H 3.297578 2.529323 2.556183 0.000000 10 H 3.296921 2.527770 4.990003 4.372672 0.000000 11 H 2.102948 4.365610 4.201673 4.992306 2.558145 12 H 2.621291 6.342509 3.299444 5.530529 5.521782 13 H 2.603750 6.327516 3.273416 5.508606 5.515392 14 H 4.263718 6.570096 6.257289 7.336548 4.339279 15 H 4.310634 6.388644 6.332983 7.274376 4.111699 11 12 13 14 15 11 H 0.000000 12 H 3.284748 0.000000 13 H 3.283800 0.748339 0.000000 14 H 2.351016 4.162514 4.175479 0.000000 15 H 2.346603 4.374794 4.493897 0.745131 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8579345 3.5224539 2.0522260 Leave Link 202 at Thu Jun 5 23:01:15 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9519832254 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 23:01:16 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 23:01:18 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 23:01:19 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 23:01:21 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264333454906 DIIS: error= 3.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264333454906 IErMin= 1 ErrMin= 3.68D-04 ErrMax= 3.68D-04 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 2.59D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.93D-05 MaxDP=1.07D-03 OVMax= 1.85D-03 Cycle 2 Pass 1 IDiag 1: E= -250.264350626138 Delta-E= -0.000017171232 Rises=F Damp=F DIIS: error= 5.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264350626138 IErMin= 2 ErrMin= 5.13D-05 ErrMax= 5.13D-05 EMaxC= 1.00D-01 BMatC= 4.57D-07 BMatP= 2.59D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-01 0.107D+01 Coeff: -0.740D-01 0.107D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=2.55D-04 DE=-1.72D-05 OVMax= 8.26D-04 Cycle 3 Pass 1 IDiag 1: E= -250.264350871414 Delta-E= -0.000000245276 Rises=F Damp=F DIIS: error= 6.56D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264350871414 IErMin= 2 ErrMin= 5.13D-05 ErrMax= 6.56D-05 EMaxC= 1.00D-01 BMatC= 5.28D-07 BMatP= 4.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-01 0.617D+00 0.435D+00 Coeff: -0.519D-01 0.617D+00 0.435D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.53D-06 MaxDP=1.65D-04 DE=-2.45D-07 OVMax= 2.28D-04 Cycle 4 Pass 1 IDiag 1: E= -250.264351014404 Delta-E= -0.000000142990 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264351014404 IErMin= 4 ErrMin= 2.41D-05 ErrMax= 2.41D-05 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 4.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.943D-02 0.778D-01 0.264D+00 0.668D+00 Coeff: -0.943D-02 0.778D-01 0.264D+00 0.668D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=7.85D-05 DE=-1.43D-07 OVMax= 2.58D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264351051313 Delta-E= -0.000000036910 Rises=F Damp=F DIIS: error= 9.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264351051313 IErMin= 5 ErrMin= 9.30D-06 ErrMax= 9.30D-06 EMaxC= 1.00D-01 BMatC= 3.34D-09 BMatP= 6.96D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-02-0.584D-01-0.108D-01 0.944D-01 0.970D+00 Coeff: 0.461D-02-0.584D-01-0.108D-01 0.944D-01 0.970D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.63D-06 MaxDP=6.77D-05 DE=-3.69D-08 OVMax= 2.16D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264351060431 Delta-E= -0.000000009117 Rises=F Damp=F DIIS: error= 4.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264351060431 IErMin= 6 ErrMin= 4.72D-06 ErrMax= 4.72D-06 EMaxC= 1.00D-01 BMatC= 2.67D-09 BMatP= 3.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-02-0.605D-01-0.779D-01-0.117D+00 0.632D+00 0.617D+00 Coeff: 0.565D-02-0.605D-01-0.779D-01-0.117D+00 0.632D+00 0.617D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=3.72D-05 DE=-9.12D-09 OVMax= 1.18D-04 Cycle 7 Pass 1 IDiag 1: E= -250.264351063547 Delta-E= -0.000000003116 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264351063547 IErMin= 7 ErrMin= 2.33D-06 ErrMax= 2.33D-06 EMaxC= 1.00D-01 BMatC= 2.68D-10 BMatP= 2.67D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.487D-03-0.208D-02-0.225D-01-0.621D-01-0.913D-01 0.182D+00 Coeff-Com: 0.996D+00 Coeff: 0.487D-03-0.208D-02-0.225D-01-0.621D-01-0.913D-01 0.182D+00 Coeff: 0.996D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.76D-07 MaxDP=2.49D-05 DE=-3.12D-09 OVMax= 7.82D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264351064229 Delta-E= -0.000000000682 Rises=F Damp=F DIIS: error= 9.35D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264351064229 IErMin= 8 ErrMin= 9.35D-07 ErrMax= 9.35D-07 EMaxC= 1.00D-01 BMatC= 1.58D-10 BMatP= 2.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.504D-03 0.738D-02-0.302D-02-0.226D-01-0.156D+00 0.236D-01 Coeff-Com: 0.648D+00 0.504D+00 Coeff: -0.504D-03 0.738D-02-0.302D-02-0.226D-01-0.156D+00 0.236D-01 Coeff: 0.648D+00 0.504D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=5.41D-06 DE=-6.82D-10 OVMax= 1.69D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264351064308 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264351064308 IErMin= 9 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 1.30D-11 BMatP= 1.58D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.314D-03 0.383D-02 0.360D-02 0.281D-02-0.492D-01-0.265D-01 Coeff-Com: 0.841D-01 0.238D+00 0.744D+00 Coeff: -0.314D-03 0.383D-02 0.360D-02 0.281D-02-0.492D-01-0.265D-01 Coeff: 0.841D-01 0.238D+00 0.744D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.77D-08 MaxDP=1.67D-06 DE=-7.90D-11 OVMax= 4.21D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264351064316 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 9.40D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264351064316 IErMin=10 ErrMin= 9.40D-08 ErrMax= 9.40D-08 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 1.30D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-04 0.370D-03 0.173D-02 0.429D-02 0.413D-02-0.129D-01 Coeff-Com: -0.619D-01 0.212D-01 0.279D+00 0.764D+00 Coeff: -0.455D-04 0.370D-03 0.173D-02 0.429D-02 0.413D-02-0.129D-01 Coeff: -0.619D-01 0.212D-01 0.279D+00 0.764D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.55D-08 MaxDP=7.33D-07 DE=-8.87D-12 OVMax= 1.81D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264351064318 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 6.05D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.264351064318 IErMin=11 ErrMin= 6.05D-08 ErrMax= 6.05D-08 EMaxC= 1.00D-01 BMatC= 2.99D-13 BMatP= 1.50D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.457D-04-0.636D-03-0.175D-03 0.842D-03 0.109D-01 0.640D-03 Coeff-Com: -0.375D-01-0.374D-01-0.469D-01 0.254D+00 0.856D+00 Coeff: 0.457D-04-0.636D-03-0.175D-03 0.842D-03 0.109D-01 0.640D-03 Coeff: -0.375D-01-0.374D-01-0.469D-01 0.254D+00 0.856D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.64D-08 MaxDP=4.65D-07 DE=-1.19D-12 OVMax= 1.15D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264351064318 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 3.30D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.264351064318 IErMin=12 ErrMin= 3.30D-08 ErrMax= 3.30D-08 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 2.99D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.387D-04-0.471D-03-0.559D-03-0.610D-03 0.537D-02 0.365D-02 Coeff-Com: -0.630D-02-0.278D-01-0.989D-01-0.535D-01 0.481D+00 0.698D+00 Coeff: 0.387D-04-0.471D-03-0.559D-03-0.610D-03 0.537D-02 0.365D-02 Coeff: -0.630D-02-0.278D-01-0.989D-01-0.535D-01 0.481D+00 0.698D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.32D-09 MaxDP=2.50D-07 DE=-3.41D-13 OVMax= 6.13D-07 SCF Done: E(UB+HF-LYP) = -250.264351064 A.U. after 12 cycles Convg = 0.9325D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487084377226D+02 PE=-1.025508275298D+03 EE= 2.985835032861D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 23:01:46 2008, MaxMem= 62914560 cpu: 45.3 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 23:01:48 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 23:01:49 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 23:01:56 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34470956D+00-4.13447079D-03 3.54157076D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142726 -0.000072460 0.000539948 2 6 0.000127280 -0.000010126 -0.000197998 3 6 0.000171079 0.000045138 -0.000060957 4 6 -0.000217991 -0.000050991 0.000274188 5 6 -0.000241227 -0.000049173 -0.000055103 6 7 0.000135567 0.000009959 -0.000347438 7 1 -0.000022976 -0.000003685 0.000000225 8 1 0.000141983 0.000024366 -0.000159809 9 1 0.000019982 0.000002946 0.000063201 10 1 0.000006571 -0.000008495 0.000002339 11 1 0.000003677 0.000179246 -0.000002831 12 1 -0.000003044 0.000244773 -0.000006375 13 1 -0.000018906 -0.000253527 -0.000032138 14 1 0.000001033 -0.000169012 -0.000032911 15 1 0.000039698 0.000111043 0.000015659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539948 RMS 0.000148231 Leave Link 716 at Thu Jun 5 23:01:57 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000259163 RMS 0.000068557 Search for a local minimum. Step number 55 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 44 45 46 47 48 49 50 51 52 53 54 55 Trust test= 9.81D-01 RLast= 1.54D-01 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00002 0.00015 0.00029 0.00044 0.00124 Eigenvalues --- 0.00182 0.00439 0.01029 0.01526 0.01588 Eigenvalues --- 0.01695 0.01982 0.02018 0.02210 0.04738 Eigenvalues --- 0.05100 0.07852 0.12316 0.14028 0.14568 Eigenvalues --- 0.15877 0.15971 0.16047 0.18046 0.21667 Eigenvalues --- 0.24298 0.35252 0.35347 0.35356 0.35395 Eigenvalues --- 0.35530 0.38589 0.39038 0.42021 0.43926 Eigenvalues --- 0.45828 0.51912 0.56628 0.632131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.16671499D-05. Quartic linear search produced a step of -0.11986. Iteration 1 RMS(Cart)= 0.00304912 RMS(Int)= 0.06170506 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.06170506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67653 -0.00009 -0.00005 0.00067 0.00006 2.67659 R2 2.51512 0.00005 0.00009 -0.00142 -0.00014 2.51498 R3 2.05189 -0.00004 0.00000 0.00009 0.00001 2.05190 R4 6.40259 0.00009 0.00148 0.03260 0.00342 6.40601 R5 2.66603 -0.00007 0.00003 -0.00067 -0.00006 2.66597 R6 2.05055 0.00002 0.00001 -0.00007 -0.00001 2.05054 R7 2.66628 -0.00026 -0.00002 -0.00004 0.00000 2.66628 R8 2.05289 0.00000 0.00000 0.00003 0.00000 2.05289 R9 2.67655 0.00017 0.00002 -0.00025 0.00000 2.67655 R10 2.05063 0.00001 0.00001 -0.00006 0.00000 2.05063 R11 2.51480 -0.00012 0.00001 -0.00004 -0.00004 2.51476 R12 2.05375 -0.00001 -0.00001 0.00001 0.00000 2.05375 R13 6.49644 0.00007 -0.00055 -0.00992 -0.00101 6.49543 R14 4.95352 -0.00005 0.00110 0.02006 0.00210 4.95563 R15 8.05726 -0.00002 0.00012 0.06706 0.00676 8.06402 R16 1.41416 0.00025 0.00010 -0.00085 -0.00006 1.41410 R17 1.40809 0.00011 0.00005 -0.00029 0.00023 1.40833 A1 1.99991 0.00004 -0.00003 0.00113 0.00011 2.00002 A2 2.17909 0.00013 0.00014 -0.00220 -0.00019 2.17890 A3 2.10418 -0.00017 -0.00011 0.00107 0.00008 2.10426 A4 1.32758 -0.00012 -0.00001 0.00497 0.00059 1.32818 A5 2.07519 0.00007 0.00002 -0.00033 -0.00003 2.07516 A6 2.06905 0.00003 0.00001 -0.00010 -0.00003 2.06902 A7 2.13895 -0.00010 -0.00003 0.00042 0.00006 2.13900 A8 2.11337 -0.00005 -0.00001 -0.00014 -0.00002 2.11335 A9 2.08516 0.00000 -0.00001 0.00024 0.00003 2.08519 A10 2.08465 0.00005 0.00002 -0.00009 0.00000 2.08465 A11 2.07632 0.00002 0.00003 -0.00029 -0.00003 2.07628 A12 2.13762 -0.00001 0.00001 -0.00006 0.00000 2.13762 A13 2.06925 -0.00001 -0.00003 0.00035 0.00004 2.06928 A14 1.99877 0.00005 -0.00004 0.00111 0.00011 1.99888 A15 2.18041 -0.00002 -0.00001 -0.00129 -0.00016 2.18026 A16 2.10401 -0.00003 0.00005 0.00018 0.00004 2.10405 A17 0.00771 -0.00002 -0.00031 -0.04359 -0.00440 0.00331 A18 2.30281 -0.00014 0.00003 -0.00148 -0.00014 2.30267 A19 3.07469 -0.00013 -0.00029 -0.03568 -0.00361 3.07108 A20 1.98091 0.00008 -0.00023 -0.00580 -0.00069 1.98022 A21 1.21798 0.00006 0.00016 0.02740 0.00273 1.22071 A22 1.42980 0.00003 -0.00129 -0.04612 -0.00472 1.42508 A23 1.40392 0.00003 -0.00177 -0.03856 -0.00416 1.39976 A24 1.40724 0.00003 -0.00095 0.01734 0.00076 1.40800 A25 1.54672 0.00002 -0.00106 -0.04434 -0.00417 1.54255 A26 3.02342 -0.00001 -0.00022 0.00557 0.00002 3.02344 A27 3.20450 -0.00001 0.00077 0.01214 0.00289 3.20739 D1 0.00069 -0.00001 -0.00002 -0.00111 -0.00035 0.00034 D2 -3.14104 0.00000 -0.00012 -0.00092 -0.00007 -3.14111 D3 3.14118 0.00001 0.00024 -0.00033 -0.00043 3.14074 D4 -0.00055 0.00001 0.00014 -0.00015 -0.00015 -0.00070 D5 1.61228 0.00000 -0.00131 0.01066 0.00092 1.61320 D6 -1.62722 -0.00001 -0.00156 0.01495 0.00111 -1.62612 D7 -0.00118 0.00000 0.00033 0.00145 0.00042 -0.00076 D8 -0.01753 0.00001 0.01005 0.04744 0.00412 -0.01341 D9 3.14147 -0.00002 0.00008 0.00071 0.00050 -3.14122 D10 3.12512 -0.00001 0.00980 0.04670 0.00419 3.12931 D11 -1.52373 0.00000 -0.00164 0.00474 0.00077 -1.52296 D12 -0.00001 0.00000 -0.00012 -0.00012 -0.00001 -0.00001 D13 3.14132 0.00001 -0.00003 0.00069 0.00024 3.14156 D14 -3.14146 0.00000 -0.00001 -0.00031 -0.00030 3.14142 D15 -0.00014 0.00000 0.00008 0.00050 -0.00006 -0.00019 D16 -0.00039 0.00001 0.00001 0.00125 0.00037 -0.00002 D17 3.14150 0.00000 0.00026 0.00035 0.00019 -3.14149 D18 3.14147 0.00001 -0.00008 0.00044 0.00012 3.14159 D19 0.00018 0.00000 0.00017 -0.00046 -0.00006 0.00012 D20 0.00007 -0.00002 0.00024 -0.00105 -0.00034 -0.00026 D21 3.14144 -0.00001 0.00076 -0.00090 -0.00043 3.14100 D22 3.14138 -0.00001 0.00000 -0.00018 -0.00017 3.14121 D23 -0.00045 0.00000 0.00052 -0.00004 -0.00026 -0.00071 D24 2.03725 -0.00002 0.00056 -0.24063 -0.01967 2.01758 D25 -1.10348 -0.00001 -0.00083 -0.24321 -0.01935 -1.12283 D26 0.00079 0.00002 -0.00044 -0.00035 -0.00007 0.00072 D27 2.97867 0.00001 -0.00026 0.00920 0.00035 2.97902 D28 -3.14058 0.00000 -0.00095 -0.00049 0.00002 -3.14056 D29 -0.16270 0.00000 -0.00076 0.00906 0.00044 -0.16226 D30 -1.11170 0.00000 -0.00181 -0.25750 -0.02200 -1.13370 D31 1.66287 0.00001 -0.00118 0.02045 0.00199 1.66486 D32 1.54259 0.00000 -0.00171 0.03038 0.00264 1.54523 D33 -1.00958 -0.00001 -0.01062 -0.28648 -0.02238 -1.03196 D34 1.95616 0.00000 -0.00100 -0.23097 -0.01825 1.93791 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.016197 0.001800 NO RMS Displacement 0.003049 0.001200 NO Predicted change in Energy=-7.585981D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 23:01:59 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061473 0.052898 -0.268681 2 6 0 0.051699 0.075796 1.142995 3 6 0 1.335559 0.019002 1.725024 4 6 0 2.495213 -0.059506 0.925167 5 6 0 2.356135 -0.081018 -0.484192 6 7 0 1.098791 -0.022907 -0.916183 7 1 0 1.433200 0.036001 2.806839 8 1 0 -0.998118 0.091044 -0.816623 9 1 0 -0.855648 0.136375 1.735017 10 1 0 3.493266 -0.104342 1.348747 11 1 0 3.180618 -0.139123 -1.189872 12 1 0 0.900419 0.324490 -3.507895 13 1 0 0.840870 -0.420690 -3.474350 14 1 0 4.956400 -0.263829 -2.724674 15 1 0 5.130022 0.379191 -2.390330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416391 0.000000 3 C 2.434689 1.410773 0.000000 4 C 2.823924 2.456932 1.410933 0.000000 5 C 2.430885 2.825376 2.435614 1.416368 0.000000 6 N 1.330871 2.312220 2.652130 2.311256 1.330754 7 H 3.419526 2.162985 1.086345 2.162794 3.419998 8 H 1.085818 2.223163 3.451262 3.906387 3.375074 9 H 2.156964 1.085099 2.194372 3.452897 3.909949 10 H 3.908576 3.452415 2.193740 1.085145 2.157145 11 H 3.375888 3.908785 3.453385 2.224750 1.086800 12 H 3.389912 4.734232 5.259859 4.726824 3.380285 13 H 3.363751 4.710538 5.241331 4.714134 3.369340 14 H 5.595646 6.255421 5.743718 4.406873 3.437231 15 H 5.617782 6.194013 5.609263 4.257605 3.397000 6 7 8 9 10 6 N 0.000000 7 H 3.738475 0.000000 8 H 2.102361 4.363922 0.000000 9 H 3.297585 2.529368 2.556017 0.000000 10 H 3.296976 2.527766 4.989943 4.372666 0.000000 11 H 2.102955 4.365528 4.201682 4.992227 2.558035 12 H 2.622405 6.343733 3.301800 5.532386 5.522112 13 H 2.601725 6.325564 3.272195 5.506906 5.513397 14 H 4.267297 6.565095 6.262816 7.336819 4.331161 15 H 4.311104 6.387084 6.333536 7.273630 4.110167 11 12 13 14 15 11 H 0.000000 12 H 3.284430 0.000000 13 H 3.282155 0.748308 0.000000 14 H 2.350440 4.172593 4.186192 0.000000 15 H 2.347323 4.375098 4.495746 0.745255 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8564889 3.5233353 2.0523900 Leave Link 202 at Thu Jun 5 23:02:03 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9549887311 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 23:02:05 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 23:02:07 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 23:02:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 23:02:09 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264350377964 DIIS: error= 1.20D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264350377964 IErMin= 1 ErrMin= 1.20D-04 ErrMax= 1.20D-04 EMaxC= 1.00D-01 BMatC= 2.99D-06 BMatP= 2.99D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=2.01D-04 OVMax= 3.73D-04 Cycle 2 Pass 1 IDiag 1: E= -250.264351949614 Delta-E= -0.000001571650 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264351949614 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 1.05D-05 EMaxC= 1.00D-01 BMatC= 4.11D-08 BMatP= 2.99D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.634D-01 0.106D+01 Coeff: -0.634D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.32D-06 MaxDP=5.49D-05 DE=-1.57D-06 OVMax= 1.13D-04 Cycle 3 Pass 1 IDiag 1: E= -250.264351951907 Delta-E= -0.000000002294 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264351951907 IErMin= 2 ErrMin= 1.05D-05 ErrMax= 2.37D-05 EMaxC= 1.00D-01 BMatC= 7.13D-08 BMatP= 4.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.482D-01 0.663D+00 0.385D+00 Coeff: -0.482D-01 0.663D+00 0.385D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=3.66D-05 DE=-2.29D-09 OVMax= 7.44D-05 Cycle 4 Pass 1 IDiag 1: E= -250.264351972967 Delta-E= -0.000000021060 Rises=F Damp=F DIIS: error= 3.91D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264351972967 IErMin= 4 ErrMin= 3.91D-06 ErrMax= 3.91D-06 EMaxC= 1.00D-01 BMatC= 2.42D-09 BMatP= 4.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-02 0.511D-01 0.155D+00 0.799D+00 Coeff: -0.576D-02 0.511D-01 0.155D+00 0.799D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.97D-07 MaxDP=8.15D-06 DE=-2.11D-08 OVMax= 2.89D-05 Cycle 5 Pass 1 IDiag 1: E= -250.264351973951 Delta-E= -0.000000000984 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264351973951 IErMin= 5 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 2.39D-10 BMatP= 2.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-02-0.318D-01 0.287D-01 0.302D+00 0.700D+00 Coeff: 0.153D-02-0.318D-01 0.287D-01 0.302D+00 0.700D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.70D-07 MaxDP=4.30D-06 DE=-9.84D-10 OVMax= 1.53D-05 Cycle 6 Pass 1 IDiag 1: E= -250.264351974048 Delta-E= -0.000000000097 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264351974048 IErMin= 5 ErrMin= 1.09D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 2.39D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-02-0.379D-01-0.204D-01 0.106D-01 0.498D+00 0.547D+00 Coeff: 0.269D-02-0.379D-01-0.204D-01 0.106D-01 0.498D+00 0.547D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.60D-07 MaxDP=2.94D-06 DE=-9.69D-11 OVMax= 1.04D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264351974121 Delta-E= -0.000000000074 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264351974121 IErMin= 7 ErrMin= 3.17D-07 ErrMax= 3.17D-07 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-02-0.127D-01-0.134D-01-0.357D-01 0.134D+00 0.251D+00 Coeff-Com: 0.676D+00 Coeff: 0.100D-02-0.127D-01-0.134D-01-0.357D-01 0.134D+00 0.251D+00 Coeff: 0.676D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.39D-08 MaxDP=1.71D-06 DE=-7.37D-11 OVMax= 5.79D-06 Cycle 8 Pass 1 IDiag 1: E= -250.264351974132 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264351974132 IErMin= 8 ErrMin= 2.01D-07 ErrMax= 2.01D-07 EMaxC= 1.00D-01 BMatC= 4.32D-12 BMatP= 1.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-03 0.303D-02-0.253D-02-0.247D-01-0.673D-01-0.904D-02 Coeff-Com: 0.412D+00 0.689D+00 Coeff: -0.150D-03 0.303D-02-0.253D-02-0.247D-01-0.673D-01-0.904D-02 Coeff: 0.412D+00 0.689D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.38D-08 MaxDP=1.34D-06 DE=-1.02D-11 OVMax= 4.54D-06 Cycle 9 Pass 1 IDiag 1: E= -250.264351974138 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264351974138 IErMin= 9 ErrMin= 1.01D-07 ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 4.46D-13 BMatP= 4.32D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.240D-03 0.348D-02 0.199D-02-0.660D-03-0.473D-01-0.536D-01 Coeff-Com: -0.748D-03 0.222D+00 0.875D+00 Coeff: -0.240D-03 0.348D-02 0.199D-02-0.660D-03-0.473D-01-0.536D-01 Coeff: -0.748D-03 0.222D+00 0.875D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.03D-08 MaxDP=7.76D-07 DE=-5.85D-12 OVMax= 2.61D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264351974138 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.25D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264351974138 IErMin=10 ErrMin= 4.25D-08 ErrMax= 4.25D-08 EMaxC= 1.00D-01 BMatC= 8.44D-14 BMatP= 4.46D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-04 0.246D-03 0.122D-02 0.581D-02 0.233D-02-0.128D-01 Coeff-Com: -0.102D+00-0.974D-01 0.269D+00 0.934D+00 Coeff: -0.302D-04 0.246D-03 0.122D-02 0.581D-02 0.233D-02-0.128D-01 Coeff: -0.102D+00-0.974D-01 0.269D+00 0.934D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=4.14D-07 DE=-5.12D-13 OVMax= 1.37D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264351974138 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.09D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -250.264351974138 IErMin=11 ErrMin= 1.09D-08 ErrMax= 1.09D-08 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 8.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.184D-04-0.340D-03 0.205D-03 0.218D-02 0.635D-02 0.171D-02 Coeff-Com: -0.381D-01-0.603D-01-0.468D-02 0.335D+00 0.758D+00 Coeff: 0.184D-04-0.340D-03 0.205D-03 0.218D-02 0.635D-02 0.171D-02 Coeff: -0.381D-01-0.603D-01-0.468D-02 0.335D+00 0.758D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.94D-09 MaxDP=9.73D-08 DE= 1.71D-13 OVMax= 3.12D-07 SCF Done: E(UB+HF-LYP) = -250.264351974 A.U. after 11 cycles Convg = 0.3939D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487085691928D+02 PE=-1.025514473344D+03 EE= 2.985865634459D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 23:02:32 2008, MaxMem= 62914560 cpu: 41.8 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 23:02:33 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 23:02:35 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 23:02:41 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34411523D+00-4.20732384D-03 3.52940705D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226461 -0.000049335 0.000578777 2 6 0.000122222 -0.000021647 -0.000228228 3 6 0.000182732 0.000023772 -0.000048721 4 6 -0.000231209 -0.000032783 0.000266219 5 6 -0.000184962 -0.000057398 -0.000059465 6 7 0.000166169 -0.000006008 -0.000341087 7 1 -0.000024132 0.000000612 -0.000000222 8 1 0.000148262 0.000030139 -0.000167579 9 1 0.000019875 0.000004811 0.000064905 10 1 0.000009547 -0.000001839 -0.000001568 11 1 0.000000409 0.000178818 -0.000004597 12 1 -0.000002701 0.000268287 -0.000005109 13 1 -0.000020058 -0.000278010 -0.000035288 14 1 0.000024428 -0.000095077 0.000005117 15 1 0.000015878 0.000035659 -0.000023154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578777 RMS 0.000153037 Leave Link 716 at Thu Jun 5 23:02:43 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000276576 RMS 0.000067712 Search for a local minimum. Step number 56 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 56 Trust test= 1.20D+00 RLast= 4.79D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00003 0.00014 0.00030 0.00044 0.00122 Eigenvalues --- 0.00176 0.00394 0.01014 0.01399 0.01585 Eigenvalues --- 0.01679 0.01720 0.01987 0.02064 0.02372 Eigenvalues --- 0.05028 0.05440 0.11839 0.13674 0.14419 Eigenvalues --- 0.15426 0.15906 0.16004 0.17015 0.21503 Eigenvalues --- 0.24260 0.35250 0.35345 0.35355 0.35395 Eigenvalues --- 0.35524 0.38366 0.40770 0.42803 0.44270 Eigenvalues --- 0.45526 0.49327 0.52953 0.664151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.95512823D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00096541 RMS(Int)= 0.01539970 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.01539970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67659 -0.00011 0.00013 -0.00035 -0.00002 2.67657 R2 2.51498 0.00010 -0.00028 0.00015 -0.00001 2.51497 R3 2.05190 -0.00004 0.00002 -0.00002 0.00000 2.05190 R4 6.40601 0.00009 0.00683 0.01118 0.00180 6.40781 R5 2.66597 -0.00005 -0.00012 -0.00012 -0.00002 2.66595 R6 2.05054 0.00002 -0.00001 0.00002 0.00000 2.05054 R7 2.66628 -0.00025 0.00000 -0.00062 -0.00006 2.66621 R8 2.05289 0.00000 0.00001 0.00001 0.00000 2.05290 R9 2.67655 0.00016 0.00000 0.00039 0.00004 2.67659 R10 2.05063 0.00001 -0.00001 -0.00001 0.00000 2.05062 R11 2.51476 -0.00010 -0.00008 -0.00037 -0.00004 2.51472 R12 2.05375 -0.00001 0.00000 0.00008 0.00001 2.05376 R13 6.49543 0.00006 -0.00203 0.01697 0.00150 6.49692 R14 4.95563 -0.00005 0.00421 0.01133 0.00155 4.95718 R15 8.06402 -0.00001 0.01353 0.02353 0.00371 8.06773 R16 1.41410 0.00028 -0.00011 0.00023 0.00001 1.41411 R17 1.40833 0.00002 0.00047 -0.00051 0.00002 1.40835 A1 2.00002 0.00002 0.00023 0.00055 0.00008 2.00010 A2 2.17890 0.00015 -0.00039 0.00071 0.00003 2.17893 A3 2.10426 -0.00017 0.00016 -0.00126 -0.00011 2.10415 A4 1.32818 -0.00013 0.00119 -0.00194 -0.00008 1.32810 A5 2.07516 0.00008 -0.00006 0.00007 0.00000 2.07516 A6 2.06902 0.00002 -0.00005 0.00036 0.00003 2.06905 A7 2.13900 -0.00010 0.00011 -0.00043 -0.00003 2.13897 A8 2.11335 -0.00004 -0.00004 -0.00013 -0.00002 2.11333 A9 2.08519 -0.00001 0.00005 -0.00012 -0.00001 2.08518 A10 2.08465 0.00005 -0.00001 0.00026 0.00002 2.08467 A11 2.07628 0.00003 -0.00007 -0.00009 -0.00002 2.07627 A12 2.13762 -0.00001 0.00000 0.00019 0.00002 2.13764 A13 2.06928 -0.00002 0.00007 -0.00011 0.00000 2.06928 A14 1.99888 0.00003 0.00023 0.00059 0.00008 1.99896 A15 2.18026 -0.00001 -0.00031 -0.00070 -0.00010 2.18016 A16 2.10405 -0.00002 0.00008 0.00011 0.00002 2.10407 A17 0.00331 -0.00002 -0.00881 -0.00416 -0.00130 0.00201 A18 2.30267 -0.00012 -0.00028 -0.00099 -0.00013 2.30254 A19 3.07108 -0.00011 -0.00722 -0.00369 -0.00109 3.06999 A20 1.98022 0.00008 -0.00138 0.00082 -0.00006 1.98016 A21 1.22071 0.00007 0.00546 0.00343 0.00089 1.22160 A22 1.42508 0.00004 -0.00943 -0.00461 -0.00141 1.42368 A23 1.39976 0.00003 -0.00831 -0.00512 -0.00134 1.39842 A24 1.40800 0.00002 0.00152 0.00090 0.00024 1.40824 A25 1.54255 0.00002 -0.00834 -0.00451 -0.00129 1.54126 A26 3.02344 0.00000 0.00005 0.00023 0.00003 3.02347 A27 3.20739 -0.00001 0.00577 0.00543 0.00191 3.20930 D1 0.00034 0.00000 -0.00070 0.00027 -0.00005 0.00029 D2 -3.14111 0.00000 -0.00014 -0.00062 -0.00008 -3.14119 D3 3.14074 0.00001 -0.00087 0.00184 0.00010 3.14084 D4 -0.00070 0.00001 -0.00030 0.00095 0.00007 -0.00064 D5 1.61320 0.00000 0.00185 -0.00255 -0.00007 1.61313 D6 -1.62612 -0.00001 0.00221 -0.00289 -0.00007 -1.62619 D7 -0.00076 -0.00001 0.00084 -0.00023 0.00006 -0.00069 D8 -0.01341 0.00000 0.00823 0.00477 0.00128 -0.01213 D9 -3.14122 -0.00002 0.00099 -0.00173 -0.00007 -3.14129 D10 3.12931 -0.00001 0.00839 0.00327 0.00114 3.13046 D11 -1.52296 0.00000 0.00154 -0.00463 -0.00031 -1.52327 D12 -0.00001 0.00000 -0.00001 -0.00013 -0.00001 -0.00003 D13 3.14156 0.00000 0.00048 -0.00044 0.00000 3.14156 D14 3.14142 0.00000 -0.00060 0.00080 0.00002 3.14144 D15 -0.00019 0.00000 -0.00011 0.00048 0.00004 -0.00015 D16 -0.00002 0.00001 0.00073 -0.00008 0.00007 0.00004 D17 -3.14149 0.00000 0.00038 -0.00026 0.00001 -3.14148 D18 3.14159 0.00001 0.00024 0.00023 0.00005 -3.14155 D19 0.00012 0.00000 -0.00011 0.00005 -0.00001 0.00012 D20 -0.00026 -0.00001 -0.00067 0.00014 -0.00005 -0.00032 D21 3.14100 0.00000 -0.00086 0.00031 -0.00006 3.14095 D22 3.14121 -0.00001 -0.00033 0.00031 0.00000 3.14121 D23 -0.00071 0.00001 -0.00053 0.00048 0.00000 -0.00071 D24 2.01758 -0.00001 -0.03934 -0.01872 -0.00580 2.01178 D25 -1.12283 0.00000 -0.03870 -0.01949 -0.00582 -1.12865 D26 0.00072 0.00001 -0.00014 0.00003 -0.00001 0.00071 D27 2.97902 0.00001 0.00069 0.00102 0.00017 2.97919 D28 -3.14056 0.00000 0.00005 -0.00014 -0.00001 -3.14057 D29 -0.16226 0.00000 0.00088 0.00085 0.00017 -0.16209 D30 -1.13370 -0.00001 -0.04400 -0.02554 -0.00775 -1.14144 D31 1.66486 0.00001 0.00397 -0.00130 0.00027 1.66513 D32 1.54523 0.00000 0.00527 -0.00041 0.00049 1.54572 D33 -1.03196 -0.00001 -0.04476 -0.02451 -0.00691 -1.03886 D34 1.93791 0.00000 -0.03649 -0.01841 -0.00549 1.93242 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.005200 0.001800 NO RMS Displacement 0.000965 0.001200 YES Predicted change in Energy=-4.959776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 23:02:44 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061728 0.052996 -0.268466 2 6 0 0.051735 0.075883 1.143175 3 6 0 1.335695 0.018931 1.724938 4 6 0 2.495134 -0.059738 0.924843 5 6 0 2.355721 -0.081167 -0.484505 6 7 0 1.098340 -0.022898 -0.916294 7 1 0 1.433551 0.035917 2.806734 8 1 0 -0.998459 0.091342 -0.816248 9 1 0 -0.855465 0.136606 1.735411 10 1 0 3.493282 -0.104710 1.348182 11 1 0 3.180107 -0.139335 -1.190300 12 1 0 0.899693 0.324330 -3.508839 13 1 0 0.839912 -0.420788 -3.474180 14 1 0 4.959152 -0.264578 -2.722478 15 1 0 5.130283 0.380593 -2.390983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416379 0.000000 3 C 2.434669 1.410761 0.000000 4 C 2.823870 2.456881 1.410900 0.000000 5 C 2.430789 2.825307 2.435592 1.416389 0.000000 6 N 1.330864 2.312261 2.652205 2.311315 1.330731 7 H 3.419504 2.162970 1.086346 2.162781 3.419994 8 H 1.085818 2.223170 3.451253 3.906330 3.374957 9 H 2.156973 1.085099 2.194342 3.452837 3.909880 10 H 3.908519 3.452374 2.193721 1.085144 2.157160 11 H 3.375836 3.908727 3.453335 2.224715 1.086804 12 H 3.390866 4.735187 5.260778 4.727629 3.380983 13 H 3.363634 4.710401 5.241182 4.713971 3.369151 14 H 5.597523 6.256351 5.743633 4.406392 3.438024 15 H 5.618664 6.194738 5.609858 4.258240 3.397952 6 7 8 9 10 6 N 0.000000 7 H 3.738551 0.000000 8 H 2.102290 4.363914 0.000000 9 H 3.297625 2.529321 2.556063 0.000000 10 H 3.297013 2.527774 4.989883 4.372616 0.000000 11 H 2.102949 4.365485 4.201612 4.992171 2.557962 12 H 2.623227 6.344655 3.302622 5.533351 5.522811 13 H 2.601516 6.325415 3.272077 5.506799 5.513208 14 H 4.269259 6.564475 6.265262 7.337812 4.329504 15 H 4.312085 6.387558 6.334425 7.274327 4.110554 11 12 13 14 15 11 H 0.000000 12 H 3.284950 0.000000 13 H 3.282048 0.748316 0.000000 14 H 2.351223 4.176647 4.190178 0.000000 15 H 2.348436 4.376147 4.496978 0.745265 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8558171 3.5231507 2.0522422 Leave Link 202 at Thu Jun 5 23:02:46 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9529988319 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 23:02:47 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 23:02:49 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 23:02:50 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 23:02:59 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264352361601 DIIS: error= 3.38D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264352361601 IErMin= 1 ErrMin= 3.38D-05 ErrMax= 3.38D-05 EMaxC= 1.00D-01 BMatC= 2.36D-07 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.89D-06 MaxDP=7.11D-05 OVMax= 9.71D-05 Cycle 2 Pass 1 IDiag 1: E= -250.264352484213 Delta-E= -0.000000122611 Rises=F Damp=F DIIS: error= 3.04D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264352484213 IErMin= 2 ErrMin= 3.04D-06 ErrMax= 3.04D-06 EMaxC= 1.00D-01 BMatC= 3.10D-09 BMatP= 2.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-01 0.106D+01 Coeff: -0.627D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.64D-05 DE=-1.23D-07 OVMax= 2.31D-05 Cycle 3 Pass 1 IDiag 1: E= -250.264352484727 Delta-E= -0.000000000514 Rises=F Damp=F DIIS: error= 5.15D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264352484727 IErMin= 2 ErrMin= 3.04D-06 ErrMax= 5.15D-06 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 3.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.462D-01 0.638D+00 0.408D+00 Coeff: -0.462D-01 0.638D+00 0.408D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.50D-07 MaxDP=1.01D-05 DE=-5.14D-10 OVMax= 1.65D-05 Cycle 4 Pass 1 IDiag 1: E= -250.264352485947 Delta-E= -0.000000001220 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264352485947 IErMin= 4 ErrMin= 1.27D-06 ErrMax= 1.27D-06 EMaxC= 1.00D-01 BMatC= 2.40D-10 BMatP= 3.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.878D-02 0.913D-01 0.192D+00 0.725D+00 Coeff: -0.878D-02 0.913D-01 0.192D+00 0.725D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.69D-07 MaxDP=2.05D-06 DE=-1.22D-09 OVMax= 4.66D-06 Cycle 5 Pass 1 IDiag 1: E= -250.264352486023 Delta-E= -0.000000000076 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264352486023 IErMin= 5 ErrMin= 3.33D-07 ErrMax= 3.33D-07 EMaxC= 1.00D-01 BMatC= 4.07D-11 BMatP= 2.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.753D-03-0.262D-01 0.501D-01 0.368D+00 0.607D+00 Coeff: 0.753D-03-0.262D-01 0.501D-01 0.368D+00 0.607D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.38D-08 MaxDP=1.64D-06 DE=-7.61D-11 OVMax= 2.50D-06 Cycle 6 Pass 1 IDiag 1: E= -250.264352486037 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264352486037 IErMin= 6 ErrMin= 2.34D-07 ErrMax= 2.34D-07 EMaxC= 1.00D-01 BMatC= 8.77D-12 BMatP= 4.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-02-0.366D-01-0.187D-01 0.281D-01 0.344D+00 0.681D+00 Coeff: 0.250D-02-0.366D-01-0.187D-01 0.281D-01 0.344D+00 0.681D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.72D-08 MaxDP=5.82D-07 DE=-1.38D-11 OVMax= 1.37D-06 Cycle 7 Pass 1 IDiag 1: E= -250.264352486040 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.80D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264352486040 IErMin= 7 ErrMin= 9.80D-08 ErrMax= 9.80D-08 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 8.77D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-02-0.164D-01-0.155D-01-0.236D-01 0.122D+00 0.370D+00 Coeff-Com: 0.562D+00 Coeff: 0.123D-02-0.164D-01-0.155D-01-0.236D-01 0.122D+00 0.370D+00 Coeff: 0.562D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=2.38D-07 DE=-3.81D-12 OVMax= 6.21D-07 Cycle 8 Pass 1 IDiag 1: E= -250.264352486041 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.73D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264352486041 IErMin= 8 ErrMin= 4.73D-08 ErrMax= 4.73D-08 EMaxC= 1.00D-01 BMatC= 3.61D-13 BMatP= 1.38D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-03-0.118D-02-0.537D-02-0.232D-01-0.143D-01 0.568D-01 Coeff-Com: 0.349D+00 0.638D+00 Coeff: 0.143D-03-0.118D-02-0.537D-02-0.232D-01-0.143D-01 0.568D-01 Coeff: 0.349D+00 0.638D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.94D-09 MaxDP=2.09D-07 DE=-5.12D-13 OVMax= 5.15D-07 SCF Done: E(UB+HF-LYP) = -250.264352486 A.U. after 8 cycles Convg = 0.8940D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487086720496D+02 PE=-1.025510441199D+03 EE= 2.985844178319D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 23:03:23 2008, MaxMem= 62914560 cpu: 37.5 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5960. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 23:03:24 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 23:03:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 23:03:32 2008, MaxMem= 62914560 cpu: 10.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34373966D+00-4.13093655D-03 3.53070489D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255403 -0.000037573 0.000557114 2 6 0.000113811 -0.000021091 -0.000227073 3 6 0.000175103 0.000019931 -0.000035294 4 6 -0.000222094 -0.000028081 0.000241875 5 6 -0.000140632 -0.000061453 -0.000061351 6 7 0.000170133 -0.000009208 -0.000312436 7 1 -0.000022900 0.000000575 -0.000000424 8 1 0.000141261 0.000026868 -0.000159834 9 1 0.000017571 0.000003472 0.000060130 10 1 0.000010774 -0.000002131 -0.000003545 11 1 -0.000001872 0.000178509 -0.000005560 12 1 -0.000003200 0.000262703 -0.000002572 13 1 -0.000019425 -0.000272598 -0.000035264 14 1 0.000024955 -0.000088899 0.000009024 15 1 0.000011916 0.000028975 -0.000024790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557114 RMS 0.000147177 Leave Link 716 at Thu Jun 5 23:03:33 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000271056 RMS 0.000063778 Search for a local minimum. Step number 57 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 56 57 Trust test= 1.03D+00 RLast= 1.56D-02 DXMaxT set to 7.44D-01 Eigenvalues --- 0.00002 0.00015 0.00029 0.00053 0.00125 Eigenvalues --- 0.00185 0.00319 0.00829 0.01144 0.01544 Eigenvalues --- 0.01587 0.01727 0.01988 0.02059 0.02374 Eigenvalues --- 0.04806 0.05751 0.11748 0.13195 0.14285 Eigenvalues --- 0.15543 0.15890 0.16003 0.17557 0.21500 Eigenvalues --- 0.24229 0.35250 0.35342 0.35355 0.35396 Eigenvalues --- 0.35516 0.38002 0.40914 0.42019 0.43428 Eigenvalues --- 0.45200 0.48798 0.52692 0.806651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.76173164D-06. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01743636 RMS(Int)= 0.00384863 Iteration 2 RMS(Cart)= 0.00151028 RMS(Int)= 0.00031589 Iteration 3 RMS(Cart)= 0.00002507 RMS(Int)= 0.00031056 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00031056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67657 -0.00011 -0.00004 -0.00057 -0.00060 2.67597 R2 2.51497 0.00013 -0.00003 0.00071 0.00065 2.51562 R3 2.05190 -0.00004 0.00000 -0.00009 -0.00009 2.05181 R4 6.40781 0.00009 0.00360 -0.02809 -0.02441 6.38339 R5 2.66595 -0.00004 -0.00005 0.00011 0.00007 2.66602 R6 2.05054 0.00002 0.00000 0.00005 0.00006 2.05060 R7 2.66621 -0.00022 -0.00012 -0.00053 -0.00067 2.66555 R8 2.05290 0.00000 0.00000 -0.00001 -0.00001 2.05288 R9 2.67659 0.00015 0.00008 0.00039 0.00048 2.67706 R10 2.05062 0.00001 0.00000 0.00002 0.00002 2.05064 R11 2.51472 -0.00009 -0.00009 -0.00021 -0.00024 2.51447 R12 2.05376 -0.00001 0.00002 0.00006 0.00008 2.05384 R13 6.49692 0.00005 0.00300 0.01575 0.01876 6.51568 R14 4.95718 -0.00005 0.00311 -0.01705 -0.01401 4.94317 R15 8.06773 -0.00001 0.00741 -0.03421 -0.02683 8.04090 R16 1.41411 0.00027 0.00003 0.00054 0.00057 1.41468 R17 1.40835 0.00002 0.00004 -0.00003 0.00001 1.40836 A1 2.00010 0.00001 0.00015 0.00007 0.00023 2.00033 A2 2.17893 0.00015 0.00006 0.00149 0.00155 2.18048 A3 2.10415 -0.00016 -0.00022 -0.00156 -0.00178 2.10237 A4 1.32810 -0.00012 -0.00015 -0.00558 -0.00572 1.32238 A5 2.07516 0.00008 0.00000 0.00026 0.00027 2.07544 A6 2.06905 0.00002 0.00006 0.00029 0.00036 2.06941 A7 2.13897 -0.00010 -0.00006 -0.00055 -0.00063 2.13834 A8 2.11333 -0.00003 -0.00004 -0.00016 -0.00019 2.11314 A9 2.08518 -0.00001 -0.00001 -0.00013 -0.00014 2.08504 A10 2.08467 0.00004 0.00005 0.00029 0.00034 2.08501 A11 2.07627 0.00003 -0.00003 0.00013 0.00009 2.07635 A12 2.13764 -0.00001 0.00004 0.00011 0.00016 2.13779 A13 2.06928 -0.00002 -0.00001 -0.00024 -0.00024 2.06904 A14 1.99896 0.00002 0.00016 0.00009 0.00027 1.99923 A15 2.18016 0.00000 -0.00020 0.00007 -0.00020 2.17996 A16 2.10407 -0.00002 0.00004 -0.00016 -0.00007 2.10399 A17 0.00201 -0.00002 -0.00259 0.02810 0.02531 0.02731 A18 2.30254 -0.00010 -0.00025 -0.00039 -0.00067 2.30187 A19 3.06999 -0.00009 -0.00218 0.02199 0.01959 3.08958 A20 1.98016 0.00007 -0.00011 0.00725 0.00720 1.98737 A21 1.22160 0.00007 0.00178 -0.01514 -0.01315 1.20845 A22 1.42368 0.00004 -0.00281 0.03411 0.03110 1.45478 A23 1.39842 0.00003 -0.00269 0.03330 0.03065 1.42907 A24 1.40824 0.00002 0.00048 -0.00358 -0.00297 1.40527 A25 1.54126 0.00002 -0.00258 0.03260 0.02933 1.57059 A26 3.02347 0.00000 0.00006 -0.00092 -0.00092 3.02256 A27 3.20930 -0.00001 0.00382 -0.01397 -0.01070 3.19860 D1 0.00029 0.00000 -0.00009 0.00032 -0.00023 0.00006 D2 -3.14119 0.00000 -0.00015 0.00030 -0.00028 -3.14147 D3 3.14084 0.00001 0.00019 0.00029 0.00049 3.14133 D4 -0.00064 0.00001 0.00013 0.00027 0.00044 -0.00020 D5 1.61313 0.00000 -0.00014 0.00121 0.00125 1.61438 D6 -1.62619 -0.00001 -0.00013 0.00095 0.00099 -1.62519 D7 -0.00069 -0.00001 0.00013 -0.00130 -0.00025 -0.00095 D8 -0.01213 0.00000 0.00256 -0.04928 -0.04680 -0.05893 D9 -3.14129 -0.00002 -0.00015 -0.00127 -0.00094 3.14095 D10 3.13046 -0.00001 0.00229 -0.04925 -0.04749 3.08297 D11 -1.52327 0.00000 -0.00062 0.00521 0.00471 -1.51856 D12 -0.00003 0.00000 -0.00003 0.00026 -0.00002 -0.00005 D13 3.14156 0.00000 0.00001 -0.00003 0.00014 -3.14149 D14 3.14144 0.00000 0.00004 0.00027 0.00003 3.14147 D15 -0.00015 0.00000 0.00008 -0.00001 0.00019 0.00003 D16 0.00004 0.00001 0.00013 -0.00009 0.00070 0.00074 D17 -3.14148 0.00000 0.00003 -0.00061 -0.00014 3.14157 D18 -3.14155 0.00001 0.00010 0.00020 0.00054 -3.14101 D19 0.00012 0.00000 -0.00001 -0.00032 -0.00030 -0.00018 D20 -0.00032 -0.00001 -0.00011 -0.00064 -0.00106 -0.00138 D21 3.14095 0.00000 -0.00011 -0.00162 -0.00166 3.13929 D22 3.14121 -0.00001 -0.00001 -0.00014 -0.00025 3.14096 D23 -0.00071 0.00001 -0.00001 -0.00112 -0.00085 -0.00157 D24 2.01178 -0.00001 -0.01160 0.13719 0.12672 2.13850 D25 -1.12865 -0.00001 -0.01163 0.14345 0.13218 -0.99647 D26 0.00071 0.00001 -0.00002 0.00146 0.00091 0.00162 D27 2.97919 0.00001 0.00035 -0.00124 -0.00036 2.97883 D28 -3.14057 0.00000 -0.00002 0.00240 0.00148 -3.13909 D29 -0.16209 0.00000 0.00035 -0.00031 0.00021 -0.16188 D30 -1.14144 -0.00001 -0.01549 0.15845 0.14245 -0.99899 D31 1.66513 0.00001 0.00053 -0.00596 -0.00564 1.65948 D32 1.54572 0.00000 0.00097 -0.00805 -0.00740 1.53832 D33 -1.03886 -0.00001 -0.01381 0.18868 0.17457 -0.86430 D34 1.93242 0.00000 -0.01098 0.13897 0.12740 2.05981 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.097706 0.001800 NO RMS Displacement 0.018282 0.001200 NO Predicted change in Energy=-5.742465D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 5 23:03:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057697 0.050514 -0.269791 2 6 0 0.049836 0.073810 1.141988 3 6 0 1.331381 0.020002 1.729440 4 6 0 2.494082 -0.055989 0.934461 5 6 0 2.360818 -0.077075 -0.475740 6 7 0 1.105388 -0.022411 -0.913242 7 1 0 1.424253 0.037227 2.811665 8 1 0 -0.991326 0.086926 -0.822884 9 1 0 -0.859765 0.132468 1.730792 10 1 0 3.490619 -0.098408 1.361865 11 1 0 3.188627 -0.131820 -1.177860 12 1 0 0.899358 0.325223 -3.497654 13 1 0 0.844761 -0.421319 -3.486692 14 1 0 4.925530 -0.243729 -2.774181 15 1 0 5.151087 0.347962 -2.381177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416060 0.000000 3 C 2.434624 1.410798 0.000000 4 C 2.823676 2.456472 1.410546 0.000000 5 C 2.430620 2.824969 2.435566 1.416641 0.000000 6 N 1.331208 2.312449 2.652667 2.311624 1.330602 7 H 3.419316 2.162910 1.086339 2.162664 3.420124 8 H 1.085772 2.223716 3.451637 3.905990 3.374059 9 H 2.156933 1.085129 2.194031 3.452239 3.909584 10 H 3.908328 3.452100 2.193500 1.085154 2.157243 11 H 3.375863 3.908450 3.453231 2.224869 1.086847 12 H 3.377947 4.723471 5.253791 4.725687 3.380780 13 H 3.374242 4.722472 5.257337 4.732898 3.388623 14 H 5.584900 6.261758 5.768021 4.438605 3.447949 15 H 5.628309 6.205692 5.620932 4.268056 3.405429 6 7 8 9 10 6 N 0.000000 7 H 3.739006 0.000000 8 H 2.101506 4.364337 0.000000 9 H 3.297989 2.528655 2.557468 0.000000 10 H 3.297153 2.527882 4.989520 4.372100 0.000000 11 H 2.102826 4.365535 4.200697 4.991952 2.557834 12 H 2.615814 6.337662 3.284184 5.519812 5.523498 13 H 2.617193 6.341560 3.274966 5.516723 5.532933 14 H 4.255063 6.598451 6.239077 7.342068 4.380293 15 H 4.319686 6.399332 6.342369 7.285950 4.119073 11 12 13 14 15 11 H 0.000000 12 H 3.291062 0.000000 13 H 3.302760 0.748616 0.000000 14 H 2.361695 4.130034 4.146311 0.000000 15 H 2.351470 4.395934 4.512029 0.745270 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8584721 3.5175847 2.0500523 Leave Link 202 at Thu Jun 5 23:03:37 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9243457841 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 23:03:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 23:03:44 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 23:03:45 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 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= -250.310391931717 Leave Link 401 at Thu Jun 5 23:03:47 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264297425062 DIIS: error= 6.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264297425062 IErMin= 1 ErrMin= 6.89D-04 ErrMax= 6.89D-04 EMaxC= 1.00D-01 BMatC= 9.56D-05 BMatP= 9.56D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.34D-04 MaxDP=1.10D-03 OVMax= 1.98D-03 Cycle 2 Pass 0 IDiag 1: E= -250.264346698516 Delta-E= -0.000049273454 Rises=F Damp=F DIIS: error= 6.37D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264346698516 IErMin= 2 ErrMin= 6.37D-05 ErrMax= 6.37D-05 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 9.56D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-01 0.106D+01 Coeff: -0.602D-01 0.106D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.51D-05 MaxDP=3.03D-04 DE=-4.93D-05 OVMax= 5.72D-04 Cycle 3 Pass 0 IDiag 1: E= -250.264346686987 Delta-E= 0.000000011529 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264346698516 IErMin= 2 ErrMin= 6.37D-05 ErrMax= 1.37D-04 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 1.33D-06 IDIUse=3 WtCom= 4.61D-01 WtEn= 5.39D-01 Coeff-Com: -0.465D-01 0.658D+00 0.388D+00 Coeff-En: 0.000D+00 0.506D+00 0.494D+00 Coeff: -0.214D-01 0.576D+00 0.445D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.58D-05 MaxDP=2.78D-04 DE= 1.15D-08 OVMax= 5.73D-04 Cycle 4 Pass 0 IDiag 1: E= -250.264347327757 Delta-E= -0.000000640770 Rises=F Damp=F DIIS: error= 5.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264347327757 IErMin= 4 ErrMin= 5.00D-05 ErrMax= 5.00D-05 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 1.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.726D-02 0.572D-01 0.276D+00 0.674D+00 Coeff: -0.726D-02 0.572D-01 0.276D+00 0.674D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=7.53D-05 DE=-6.41D-07 OVMax= 1.50D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -250.264347023161 Delta-E= 0.000000304595 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264347023161 IErMin= 1 ErrMin= 2.27D-05 ErrMax= 2.27D-05 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.89D-06 MaxDP=7.53D-05 DE= 3.05D-07 OVMax= 1.14D-04 Cycle 6 Pass 1 IDiag 1: E= -250.264347082698 Delta-E= -0.000000059537 Rises=F Damp=F DIIS: error= 8.30D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264347082698 IErMin= 2 ErrMin= 8.30D-06 ErrMax= 8.30D-06 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.910D-01 0.909D+00 Coeff: 0.910D-01 0.909D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.06D-06 MaxDP=4.64D-05 DE=-5.95D-08 OVMax= 5.67D-05 Cycle 7 Pass 1 IDiag 1: E= -250.264347078400 Delta-E= 0.000000004298 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.264347082698 IErMin= 2 ErrMin= 8.30D-06 ErrMax= 1.53D-05 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-01 0.643D+00 0.392D+00 Coeff: -0.351D-01 0.643D+00 0.392D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=2.97D-05 DE= 4.30D-09 OVMax= 3.54D-05 Cycle 8 Pass 1 IDiag 1: E= -250.264347086414 Delta-E= -0.000000008013 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264347086414 IErMin= 4 ErrMin= 1.60D-06 ErrMax= 1.60D-06 EMaxC= 1.00D-01 BMatC= 5.10D-10 BMatP= 1.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.204D-01 0.254D+00 0.189D+00 0.578D+00 Coeff: -0.204D-01 0.254D+00 0.189D+00 0.578D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=3.58D-06 DE=-8.01D-09 OVMax= 9.33D-06 Cycle 9 Pass 1 IDiag 1: E= -250.264347086620 Delta-E= -0.000000000206 Rises=F Damp=F DIIS: error= 7.31D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264347086620 IErMin= 5 ErrMin= 7.31D-07 ErrMax= 7.31D-07 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 5.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D-03-0.381D-01-0.203D-01 0.872D-01 0.971D+00 Coeff: 0.747D-03-0.381D-01-0.203D-01 0.872D-01 0.971D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=4.05D-06 DE=-2.06D-10 OVMax= 1.02D-05 Cycle 10 Pass 1 IDiag 1: E= -250.264347086670 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 4.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264347086670 IErMin= 6 ErrMin= 4.01D-07 ErrMax= 4.01D-07 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 3.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.490D-02-0.742D-01-0.523D-01-0.793D-01 0.493D+00 0.708D+00 Coeff: 0.490D-02-0.742D-01-0.523D-01-0.793D-01 0.493D+00 0.708D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.66D-08 MaxDP=2.36D-06 DE=-5.00D-11 OVMax= 5.96D-06 Cycle 11 Pass 1 IDiag 1: E= -250.264347086687 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264347086687 IErMin= 7 ErrMin= 2.15D-07 ErrMax= 2.15D-07 EMaxC= 1.00D-01 BMatC= 2.72D-12 BMatP= 1.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-02-0.189D-01-0.158D-01-0.585D-01-0.881D-01 0.291D+00 Coeff-Com: 0.889D+00 Coeff: 0.175D-02-0.189D-01-0.158D-01-0.585D-01-0.881D-01 0.291D+00 Coeff: 0.889D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.52D-08 MaxDP=1.73D-06 DE=-1.74D-11 OVMax= 4.27D-06 Cycle 12 Pass 1 IDiag 1: E= -250.264347086691 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 7.80D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264347086691 IErMin= 8 ErrMin= 7.80D-08 ErrMax= 7.80D-08 EMaxC= 1.00D-01 BMatC= 5.20D-13 BMatP= 2.72D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.984D-04 0.416D-02 0.247D-02-0.108D-01-0.107D+00 0.176D-02 Coeff-Com: 0.344D+00 0.765D+00 Coeff: -0.984D-04 0.416D-02 0.247D-02-0.108D-01-0.107D+00 0.176D-02 Coeff: 0.344D+00 0.765D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.21D-08 MaxDP=5.99D-07 DE=-3.64D-12 OVMax= 1.46D-06 Cycle 13 Pass 1 IDiag 1: E= -250.264347086694 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.76D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264347086694 IErMin= 9 ErrMin= 4.76D-08 ErrMax= 4.76D-08 EMaxC= 1.00D-01 BMatC= 3.96D-13 BMatP= 5.20D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.601D-03 0.866D-02 0.678D-02 0.103D-01-0.470D-01-0.935D-01 Coeff-Com: -0.344D-01 0.577D+00 0.572D+00 Coeff: -0.601D-03 0.866D-02 0.678D-02 0.103D-01-0.470D-01-0.935D-01 Coeff: -0.344D-01 0.577D+00 0.572D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=3.08D-07 DE=-3.01D-12 OVMax= 7.53D-07 Cycle 14 Pass 1 IDiag 1: E= -250.264347086695 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.16D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264347086695 IErMin=10 ErrMin= 1.16D-08 ErrMax= 1.16D-08 EMaxC= 1.00D-01 BMatC= 1.03D-14 BMatP= 3.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-05-0.521D-03-0.157D-03 0.242D-02 0.186D-01-0.317D-02 Coeff-Com: -0.638D-01-0.135D+00 0.112D-01 0.117D+01 Coeff: -0.107D-05-0.521D-03-0.157D-03 0.242D-02 0.186D-01-0.317D-02 Coeff: -0.638D-01-0.135D+00 0.112D-01 0.117D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.58D-09 MaxDP=1.47D-07 DE=-1.25D-12 OVMax= 3.56D-07 SCF Done: E(UB+HF-LYP) = -250.264347087 A.U. after 14 cycles Convg = 0.4577D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487085109861D+02 PE=-1.025451770198D+03 EE= 2.985545663406D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 23:04:11 2008, MaxMem= 62914560 cpu: 44.0 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Thu Jun 5 23:04:12 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 23:04:13 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 23:04:20 2008, MaxMem= 62914560 cpu: 10.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34628405D+00-4.26754616D-03 3.61273085D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086834 -0.000016718 0.000108802 2 6 0.000014106 -0.000007167 -0.000041011 3 6 0.000019943 -0.000029363 0.000004522 4 6 -0.000035119 0.000019848 0.000013131 5 6 0.000012625 -0.000083505 -0.000029945 6 7 0.000059922 0.000052312 -0.000012019 7 1 -0.000003408 0.000002888 0.000000477 8 1 0.000018392 -0.000000494 -0.000023397 9 1 0.000000524 -0.000002297 0.000005374 10 1 0.000005559 -0.000000952 -0.000007651 11 1 -0.000010111 0.000119459 -0.000013793 12 1 -0.000010718 0.000043828 -0.000008698 13 1 0.000000747 -0.000046134 -0.000002847 14 1 0.000002916 -0.000080622 0.000034164 15 1 0.000011457 0.000028918 -0.000027110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119459 RMS 0.000038985 Leave Link 716 at Thu Jun 5 23:04:21 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061546 RMS 0.000014827 Search for a local minimum. Step number 58 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 45 46 47 48 49 50 51 52 53 54 55 56 58 57 Trust test=-9.40D-01 RLast= 3.33D-01 DXMaxT set to 3.72D-01 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67597 -0.00003 0.00000 -0.00002 -0.00002 2.67595 R2 2.51562 0.00006 0.00000 0.00003 0.00003 2.51565 R3 2.05181 0.00000 0.00000 0.00000 0.00000 2.05181 R4 6.38339 0.00001 0.00000 0.00001 0.00001 6.38340 R5 2.66602 0.00000 0.00000 0.00000 0.00000 2.66602 R6 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R7 2.66555 -0.00001 0.00000 -0.00001 -0.00001 2.66554 R8 2.05288 0.00000 0.00000 0.00000 0.00000 2.05288 R9 2.67706 0.00000 0.00000 0.00000 0.00000 2.67707 R10 2.05064 0.00000 0.00000 0.00000 0.00000 2.05064 R11 2.51447 -0.00003 0.00000 -0.00002 -0.00002 2.51446 R12 2.05384 -0.00001 0.00000 0.00000 0.00000 2.05384 R13 6.51568 -0.00002 0.00000 -0.00001 -0.00001 6.51567 R14 4.94317 0.00000 0.00000 0.00000 0.00000 4.94317 R15 8.04090 0.00003 0.00000 0.00001 0.00001 8.04092 R16 1.41468 0.00005 0.00000 0.00002 0.00002 1.41470 R17 1.40836 0.00001 0.00000 0.00001 0.00001 1.40836 A1 2.00033 -0.00001 0.00000 -0.00001 -0.00001 2.00033 A2 2.18048 0.00003 0.00000 0.00001 0.00001 2.18049 A3 2.10237 -0.00002 0.00000 -0.00001 -0.00001 2.10236 A4 1.32238 -0.00002 0.00000 -0.00001 -0.00001 1.32237 A5 2.07544 0.00001 0.00000 0.00000 0.00000 2.07544 A6 2.06941 0.00000 0.00000 0.00000 0.00000 2.06941 A7 2.13834 -0.00001 0.00000 0.00000 0.00000 2.13834 A8 2.11314 0.00000 0.00000 0.00000 0.00000 2.11314 A9 2.08504 0.00000 0.00000 0.00000 0.00000 2.08503 A10 2.08501 0.00001 0.00000 0.00000 0.00000 2.08501 A11 2.07635 0.00001 0.00000 0.00001 0.00001 2.07636 A12 2.13779 0.00000 0.00000 0.00000 0.00000 2.13780 A13 2.06904 -0.00001 0.00000 -0.00001 -0.00001 2.06903 A14 1.99923 -0.00002 0.00000 -0.00001 -0.00001 1.99923 A15 2.17996 0.00001 0.00000 0.00001 0.00001 2.17996 A16 2.10399 0.00000 0.00000 0.00000 0.00000 2.10400 A17 0.02731 -0.00004 0.00000 -0.00002 -0.00002 0.02730 A18 2.30187 0.00001 0.00000 0.00001 0.00001 2.30188 A19 3.08958 -0.00002 0.00000 -0.00001 -0.00001 3.08957 A20 1.98737 0.00001 0.00000 0.00000 0.00000 1.98737 A21 1.20845 0.00003 0.00000 0.00002 0.00002 1.20846 A22 1.45478 0.00000 0.00000 0.00000 0.00000 1.45478 A23 1.42907 0.00000 0.00000 0.00000 0.00000 1.42907 A24 1.40527 0.00002 0.00000 0.00001 0.00001 1.40528 A25 1.57059 0.00001 0.00000 0.00001 0.00001 1.57060 A26 3.02256 0.00001 0.00000 0.00001 0.00001 3.02256 A27 3.19860 -0.00001 0.00000 -0.00001 -0.00001 3.19860 D1 0.00006 0.00001 0.00000 0.00000 0.00000 0.00006 D2 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14146 D3 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D4 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D5 1.61438 -0.00001 0.00000 0.00000 0.00000 1.61438 D6 -1.62519 0.00000 0.00000 0.00000 0.00000 -1.62519 D7 -0.00095 -0.00001 0.00000 0.00000 0.00000 -0.00095 D8 -0.05893 -0.00001 0.00000 0.00000 0.00000 -0.05894 D9 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D10 3.08297 0.00000 0.00000 0.00000 0.00000 3.08296 D11 -1.51856 0.00000 0.00000 0.00000 0.00000 -1.51856 D12 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D13 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D14 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D15 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D16 0.00074 -0.00001 0.00000 0.00000 0.00000 0.00074 D17 3.14157 0.00000 0.00000 0.00000 0.00000 3.14156 D18 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D19 -0.00018 0.00000 0.00000 0.00000 0.00000 -0.00018 D20 -0.00138 0.00001 0.00000 0.00000 0.00000 -0.00137 D21 3.13929 0.00001 0.00000 0.00000 0.00000 3.13929 D22 3.14096 0.00000 0.00000 0.00000 0.00000 3.14096 D23 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D24 2.13850 0.00001 0.00000 0.00000 0.00000 2.13850 D25 -0.99647 -0.00001 0.00000 0.00000 0.00000 -0.99647 D26 0.00162 0.00000 0.00000 0.00000 0.00000 0.00162 D27 2.97883 0.00001 0.00000 0.00000 0.00000 2.97883 D28 -3.13909 0.00000 0.00000 0.00000 0.00000 -3.13909 D29 -0.16188 0.00001 0.00000 0.00000 0.00000 -0.16188 D30 -0.99899 0.00000 0.00000 0.00000 0.00000 -0.99900 D31 1.65948 0.00000 0.00000 0.00000 0.00000 1.65948 D32 1.53832 0.00000 0.00000 0.00000 0.00000 1.53832 D33 -0.86430 -0.00002 0.00000 -0.00001 -0.00001 -0.86430 D34 2.05981 -0.00001 0.00000 -0.00001 -0.00001 2.05981 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-5.391375D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4161 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3312 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.0858 -DE/DX = 0.0 ! ! R4 R(1,12) 3.3779 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4108 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0851 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4105 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0863 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4166 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0852 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3306 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0868 -DE/DX = 0.0 ! ! R13 R(5,14) 3.4479 -DE/DX = 0.0 ! ! R14 R(6,12) 2.6158 -DE/DX = 0.0 ! ! R15 R(6,14) 4.2551 -DE/DX = 0.0 ! ! R16 R(12,13) 0.7486 -DE/DX = 0.0 ! ! R17 R(14,15) 0.7453 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.6107 -DE/DX = 0.0 ! ! A2 A(2,1,8) 124.9322 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4571 -DE/DX = 0.0 ! ! A4 A(8,1,12) 75.7666 -DE/DX = 0.0 ! ! A5 A(1,2,3) 118.9137 -DE/DX = 0.0 ! ! A6 A(1,2,9) 118.5683 -DE/DX = 0.0 ! ! A7 A(3,2,9) 122.518 -DE/DX = 0.0 ! ! A8 A(2,3,4) 121.0742 -DE/DX = 0.0 ! ! A9 A(2,3,7) 119.4638 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.462 -DE/DX = 0.0 ! ! A11 A(3,4,5) 118.9663 -DE/DX = 0.0 ! ! A12 A(3,4,10) 122.4866 -DE/DX = 0.0 ! ! A13 A(5,4,10) 118.5471 -DE/DX = 0.0 ! ! A14 A(4,5,6) 114.5477 -DE/DX = 0.0 ! ! A15 A(4,5,11) 124.9023 -DE/DX = 0.0 ! ! A16 A(6,5,11) 120.55 -DE/DX = 0.0 ! ! A17 A(11,5,14) 1.565 -DE/DX = 0.0 ! ! A18 A(1,6,5) 131.8874 -DE/DX = 0.0 ! ! A19 A(1,6,14) 177.0199 -DE/DX = 0.0 ! ! A20 A(5,6,12) 113.8677 -DE/DX = 0.0 ! ! A21 A(12,6,14) 69.2389 -DE/DX = 0.0 ! ! A22 A(1,12,13) 83.3528 -DE/DX = 0.0 ! ! A23 A(6,12,13) 81.8797 -DE/DX = 0.0 ! ! A24 A(5,14,15) 80.5158 -DE/DX = 0.0 ! ! A25 A(6,14,15) 89.9882 -DE/DX = 0.0 ! ! A26 L(2,1,12,8,-2) 173.1798 -DE/DX = 0.0 ! ! A27 L(4,5,14,11,-2) 183.2665 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0035 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9927 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.985 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0112 -DE/DX = 0.0 ! ! D5 D(3,2,12,13) 92.4971 -DE/DX = 0.0 ! ! D6 D(9,2,12,13) -93.1166 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0542 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) -3.3767 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 179.9634 -DE/DX = 0.0 ! ! D10 D(8,1,6,14) 176.6409 -DE/DX = 0.0 ! ! D11 D(8,1,12,13) -87.007 -DE/DX = 0.0 ! ! D12 D(1,2,3,4) -0.0031 -DE/DX = 0.0 ! ! D13 D(1,2,3,7) -179.9941 -DE/DX = 0.0 ! ! D14 D(9,2,3,4) 179.9929 -DE/DX = 0.0 ! ! D15 D(9,2,3,7) 0.0019 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 0.0426 -DE/DX = 0.0 ! ! D17 D(2,3,4,10) 179.9985 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) -179.9663 -DE/DX = 0.0 ! ! D19 D(7,3,4,10) -0.0105 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -0.0789 -DE/DX = 0.0 ! ! D21 D(3,4,5,11) 179.8678 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) 179.9635 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -0.0898 -DE/DX = 0.0 ! ! D24 D(3,4,14,15) 122.5271 -DE/DX = 0.0 ! ! D25 D(10,4,14,15) -57.0933 -DE/DX = 0.0 ! ! D26 D(4,5,6,1) 0.0926 -DE/DX = 0.0 ! ! D27 D(4,5,6,12) 170.6742 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -179.8566 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) -9.275 -DE/DX = 0.0 ! ! D30 D(11,5,14,15) -57.2381 -DE/DX = 0.0 ! ! D31 D(5,6,12,13) 95.0813 -DE/DX = 0.0 ! ! D32 D(14,6,12,13) 88.1393 -DE/DX = 0.0 ! ! D33 D(1,6,14,15) -49.5205 -DE/DX = 0.0 ! ! D34 D(12,6,14,15) 118.0186 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 13 0.441 Angstoms. Leave Link 103 at Thu Jun 5 23:04:23 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057697 0.050514 -0.269791 2 6 0 0.049836 0.073810 1.141988 3 6 0 1.331381 0.020002 1.729440 4 6 0 2.494082 -0.055989 0.934461 5 6 0 2.360818 -0.077075 -0.475740 6 7 0 1.105388 -0.022411 -0.913242 7 1 0 1.424253 0.037227 2.811665 8 1 0 -0.991326 0.086926 -0.822884 9 1 0 -0.859765 0.132468 1.730792 10 1 0 3.490619 -0.098408 1.361865 11 1 0 3.188627 -0.131820 -1.177860 12 1 0 0.899358 0.325223 -3.497654 13 1 0 0.844761 -0.421319 -3.486692 14 1 0 4.925530 -0.243729 -2.774181 15 1 0 5.151087 0.347962 -2.381177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416060 0.000000 3 C 2.434624 1.410798 0.000000 4 C 2.823676 2.456472 1.410546 0.000000 5 C 2.430620 2.824969 2.435566 1.416641 0.000000 6 N 1.331208 2.312449 2.652667 2.311624 1.330602 7 H 3.419316 2.162910 1.086339 2.162664 3.420124 8 H 1.085772 2.223716 3.451637 3.905990 3.374059 9 H 2.156933 1.085129 2.194031 3.452239 3.909584 10 H 3.908328 3.452100 2.193500 1.085154 2.157243 11 H 3.375863 3.908450 3.453231 2.224869 1.086847 12 H 3.377947 4.723471 5.253791 4.725687 3.380780 13 H 3.374242 4.722472 5.257337 4.732898 3.388623 14 H 5.584900 6.261758 5.768021 4.438605 3.447949 15 H 5.628309 6.205692 5.620932 4.268056 3.405429 6 7 8 9 10 6 N 0.000000 7 H 3.739006 0.000000 8 H 2.101506 4.364337 0.000000 9 H 3.297989 2.528655 2.557468 0.000000 10 H 3.297153 2.527882 4.989520 4.372100 0.000000 11 H 2.102826 4.365535 4.200697 4.991952 2.557834 12 H 2.615814 6.337662 3.284184 5.519812 5.523498 13 H 2.617193 6.341560 3.274966 5.516723 5.532933 14 H 4.255063 6.598451 6.239077 7.342068 4.380293 15 H 4.319686 6.399332 6.342369 7.285950 4.119073 11 12 13 14 15 11 H 0.000000 12 H 3.291062 0.000000 13 H 3.302760 0.748616 0.000000 14 H 2.361695 4.130034 4.146311 0.000000 15 H 2.351470 4.395934 4.512029 0.745270 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8584721 3.5175847 2.0500523 Leave Link 202 at Thu Jun 5 23:04:24 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66279 -10.48205 -10.48085 -10.43651 -10.43635 Alpha occ. eigenvalues -- -10.43264 -1.24014 -1.03164 -1.02384 -0.88318 Alpha occ. eigenvalues -- -0.85552 -0.77420 -0.72913 -0.69359 -0.67540 Alpha occ. eigenvalues -- -0.66193 -0.64509 -0.60242 -0.58069 -0.55749 Alpha occ. eigenvalues -- -0.53645 -0.52108 -0.49415 Alpha virt. eigenvalues -- -0.26484 -0.24363 -0.09918 -0.05788 -0.03754 Alpha virt. eigenvalues -- -0.03232 -0.03078 -0.02211 -0.01102 -0.00513 Alpha virt. eigenvalues -- 0.01462 0.04124 0.07871 0.09182 0.09488 Alpha virt. eigenvalues -- 0.10430 0.15845 0.16446 0.16721 0.17326 Alpha virt. eigenvalues -- 0.18412 0.21373 0.22619 0.24287 0.25782 Alpha virt. eigenvalues -- 0.28326 0.30414 0.37580 0.42403 0.42496 Alpha virt. eigenvalues -- 0.42667 0.44632 0.48681 0.50098 0.58001 Alpha virt. eigenvalues -- 0.60580 0.67843 0.85431 0.86742 0.88823 Alpha virt. eigenvalues -- 0.91562 0.96677 1.00669 1.02776 1.03795 Alpha virt. eigenvalues -- 1.06520 1.17438 1.21798 1.39180 Beta occ. eigenvalues -- -14.64323 -10.48237 -10.48116 -10.43475 -10.43455 Beta occ. eigenvalues -- -10.43329 -1.21158 -1.02264 -1.01747 -0.87447 Beta occ. eigenvalues -- -0.84573 -0.75413 -0.72198 -0.68714 -0.66731 Beta occ. eigenvalues -- -0.64786 -0.61602 -0.59884 -0.57321 -0.55633 Beta occ. eigenvalues -- -0.51455 -0.49459 Beta virt. eigenvalues -- -0.39148 -0.25730 -0.24364 -0.09559 -0.05194 Beta virt. eigenvalues -- -0.03547 -0.03085 -0.02907 -0.01977 -0.00902 Beta virt. eigenvalues -- -0.00406 0.02041 0.04459 0.08019 0.09413 Beta virt. eigenvalues -- 0.09544 0.10630 0.15829 0.16622 0.16701 Beta virt. eigenvalues -- 0.17618 0.19151 0.21800 0.22661 0.25375 Beta virt. eigenvalues -- 0.25860 0.29887 0.31336 0.37778 0.42711 Beta virt. eigenvalues -- 0.42786 0.43871 0.45103 0.49582 0.52066 Beta virt. eigenvalues -- 0.58113 0.61789 0.68655 0.85636 0.86802 Beta virt. eigenvalues -- 0.88943 0.91725 0.97035 1.01092 1.03365 Beta virt. eigenvalues -- 1.04301 1.06594 1.17860 1.23039 1.40425 Alpha Molecular Orbital Coefficients 18 19 20 21 22 O O O O O EIGENVALUES -- -0.60242 -0.58069 -0.55749 -0.53645 -0.52108 1 1 C 1S -0.01680 -0.00337 -0.00021 -0.00557 -0.00001 2 2S 0.03630 0.00730 -0.00102 0.01847 0.00004 3 3S 0.07118 0.00163 -0.00220 -0.00448 0.00010 4 4PX -0.14106 0.02417 -0.02083 0.02366 -0.00051 5 4PY 0.00779 0.00122 -0.00286 -0.00571 -0.01093 6 4PZ 0.00158 0.12924 -0.04978 -0.23733 -0.00033 7 5PX 0.00986 0.00817 0.00504 -0.00591 -0.00005 8 5PY -0.00055 -0.00062 -0.00078 0.00001 -0.00020 9 5PZ -0.00606 -0.01075 -0.01024 -0.01614 0.00001 10 2 C 1S -0.00139 0.00418 0.00151 0.00894 0.00003 11 2S 0.00293 -0.01390 -0.00725 -0.02554 -0.00008 12 3S 0.00002 0.00731 0.01722 -0.02797 -0.00006 13 4PX 0.38116 -0.02268 0.01978 0.00627 0.01707 14 4PY -0.01999 -0.00167 -0.00180 0.00433 0.33221 15 4PZ -0.03631 -0.12635 0.05910 0.25701 -0.00613 16 5PX 0.04408 0.00530 -0.00150 0.01004 0.00550 17 5PY -0.00196 -0.00090 -0.00071 -0.00001 0.10552 18 5PZ 0.00927 -0.02477 0.01175 0.03005 -0.00195 19 3 C 1S -0.00014 -0.00176 0.00261 0.00186 -0.00001 20 2S 0.00042 0.00191 -0.00785 -0.00646 0.00000 21 3S 0.00011 0.00914 -0.01326 -0.02917 -0.00008 22 4PX -0.35332 0.01630 -0.03456 -0.00806 0.02302 23 4PY 0.01892 0.00192 0.00083 -0.00404 0.44760 24 4PZ 0.03126 0.15130 -0.02191 -0.15774 -0.00954 25 5PX 0.00128 0.00049 0.01508 -0.00585 0.00674 26 5PY -0.00009 0.00032 -0.00033 -0.00069 0.12912 27 5PZ -0.00081 0.01940 0.00356 -0.02642 -0.00282 28 4 C 1S 0.00154 0.00431 -0.00127 0.00972 0.00007 29 2S -0.00289 -0.01408 -0.00168 -0.02712 -0.00020 30 3S -0.00288 0.00645 0.02759 -0.03154 -0.00020 31 4PX 0.38073 -0.00503 0.03536 0.03176 0.01707 32 4PY -0.02025 -0.00268 0.00000 0.00223 0.33052 33 4PZ -0.03172 -0.12661 0.03450 0.26076 -0.00585 34 5PX 0.04187 -0.00947 -0.01599 0.00102 0.00548 35 5PY -0.00232 -0.00003 -0.00129 0.00079 0.10498 36 5PZ -0.01469 -0.02032 -0.03064 0.04158 -0.00203 37 5 C 1S 0.01594 -0.00415 0.01123 -0.00813 -0.00001 38 2S -0.03475 0.00847 -0.01770 0.02204 0.00001 39 3S -0.06261 0.00993 -0.12660 0.02430 0.00006 40 4PX -0.13630 0.00353 -0.07246 -0.04571 -0.00077 41 4PY 0.00719 0.00189 0.00544 -0.00293 -0.01324 42 4PZ 0.02318 0.12824 0.00174 -0.24248 -0.00042 43 5PX 0.01152 -0.00967 0.00589 -0.00064 -0.00009 44 5PY -0.00083 0.00008 0.00471 -0.00155 -0.00085 45 5PZ 0.00459 -0.00847 -0.01166 -0.01510 -0.00008 46 6 N 1S 0.00001 0.00364 0.00515 0.03916 0.00008 47 2S 0.00016 -0.01079 -0.01620 -0.09619 -0.00019 48 3S -0.00102 -0.00638 -0.00229 -0.16818 -0.00041 49 4PX 0.18490 -0.00844 0.03748 0.04008 -0.01770 50 4PY -0.00923 -0.00118 -0.00155 0.00964 -0.35006 51 4PZ -0.01939 -0.07146 0.11275 0.52135 0.00864 52 5PX 0.04105 -0.00550 0.01856 0.01340 -0.00781 53 5PY -0.00184 -0.00065 -0.00275 0.00412 -0.15360 54 5PZ -0.00533 -0.05198 0.04763 0.18778 0.00363 55 7 H 1S 0.00085 0.08734 -0.01939 -0.10570 -0.00029 56 2S 0.00088 0.06959 -0.01456 -0.08257 -0.00016 57 8 H 1S 0.09776 -0.04343 0.03029 0.09057 0.00024 58 2S 0.07978 -0.03407 0.03344 0.09148 0.00027 59 9 H 1S -0.18048 -0.03646 0.00710 0.07547 0.00018 60 2S -0.13247 -0.01893 0.00299 0.07703 0.00019 61 10 H 1S 0.17894 -0.03925 0.02965 0.07245 0.00020 62 2S 0.13084 -0.02208 0.04336 0.06885 0.00016 63 11 H 1S -0.09763 -0.04002 -0.01287 0.09887 0.00027 64 2S -0.08532 -0.03503 0.05515 0.08580 0.00024 65 12 H 1S 0.00087 0.29486 0.04005 0.12075 -0.00064 66 2S 0.00050 0.24123 0.03647 0.10450 -0.00592 67 13 H 1S 0.00087 0.29486 0.04014 0.12075 0.00186 68 2S 0.00062 0.24154 0.03546 0.10473 0.00700 69 14 H 1S -0.02565 -0.01598 0.31158 -0.07109 -0.00028 70 2S -0.02188 -0.01037 0.26193 -0.05882 -0.00014 71 15 H 1S -0.02561 -0.01578 0.31190 -0.07101 -0.00020 72 2S -0.02252 -0.01495 0.26312 -0.06107 -0.00035 23 24 25 26 27 O V V V V EIGENVALUES -- -0.49415 -0.26484 -0.24363 -0.09918 -0.05788 1 1 C 1S -0.00003 -0.00003 0.00004 0.00025 -0.09569 2 2S 0.00006 0.00009 -0.00009 -0.00075 0.19942 3 3S 0.00019 0.00013 -0.00041 0.00119 1.60471 4 4PX 0.02085 -0.01852 -0.02087 0.01609 0.01108 5 4PY 0.40526 -0.36388 -0.40486 0.33003 -0.00106 6 4PZ -0.00836 0.00735 0.00840 -0.00638 -0.23547 7 5PX 0.00729 -0.01298 -0.01855 0.03048 0.30239 8 5PY 0.13773 -0.25892 -0.35702 0.50917 -0.01411 9 5PZ -0.00307 0.00501 0.00768 -0.01152 -0.13082 10 2 C 1S 0.00001 0.00000 0.00000 0.00006 -0.02606 11 2S -0.00004 0.00001 0.00001 -0.00001 0.05906 12 3S 0.00027 0.00024 -0.00039 -0.00334 0.41040 13 4PX 0.01777 -0.00731 0.02235 -0.02165 -0.00013 14 4PY 0.34739 -0.14236 0.43658 -0.41336 -0.00157 15 4PZ -0.00705 0.00288 -0.00897 0.00814 0.13206 16 5PX 0.00560 -0.00695 0.02017 -0.03922 0.37959 17 5PY 0.11393 -0.13028 0.38936 -0.64542 -0.01100 18 5PZ -0.00231 0.00255 -0.00806 0.01169 0.68110 19 3 C 1S -0.00001 0.00000 0.00002 -0.00052 0.06499 20 2S 0.00002 0.00007 -0.00010 0.00046 -0.07488 21 3S -0.00003 -0.00077 0.00067 0.01387 -1.46491 22 4PX -0.00003 0.02394 -0.00018 0.02338 -0.01285 23 4PY -0.00178 0.46611 -0.00284 0.43634 0.00626 24 4PZ 0.00004 -0.00948 0.00009 -0.00948 0.05322 25 5PX 0.00010 0.01964 -0.00025 0.03579 0.05203 26 5PY -0.00055 0.38599 -0.00263 0.69268 0.01169 27 5PZ 0.00018 -0.00747 0.00001 -0.01955 0.37220 28 4 C 1S -0.00004 -0.00007 0.00001 0.00077 -0.03926 29 2S 0.00008 0.00009 0.00012 -0.00043 0.07725 30 3S 0.00036 0.00158 -0.00126 -0.02286 0.67670 31 4PX -0.01804 -0.00759 -0.02231 -0.02173 0.01115 32 4PY -0.34926 -0.14825 -0.43402 -0.41335 -0.00347 33 4PZ 0.00691 0.00270 0.00885 0.00923 0.10287 34 5PX -0.00649 -0.00847 -0.01872 -0.02701 -0.37714 35 5PY -0.11481 -0.13511 -0.38666 -0.64678 0.02454 36 5PZ 0.00196 0.00242 0.00825 0.01798 0.49333 37 5 C 1S 0.00006 0.00004 -0.00006 -0.00017 -0.07459 38 2S -0.00006 0.00009 -0.00002 -0.00056 0.17347 39 3S -0.00129 -0.00182 0.00219 0.00671 1.13173 40 4PX -0.02053 -0.01843 0.02070 0.01825 -0.11121 41 4PY -0.40418 -0.35997 0.40801 0.32727 0.01568 42 4PZ 0.00818 0.00716 -0.00829 -0.00665 -0.20387 43 5PX -0.00648 -0.01190 0.01734 0.03364 -0.28123 44 5PY -0.13701 -0.25586 0.35944 0.51351 0.00352 45 5PZ 0.00251 0.00408 -0.00608 0.00639 -0.27339 46 6 N 1S 0.00001 0.00005 0.00000 -0.00054 0.09727 47 2S -0.00008 -0.00016 0.00005 0.00105 -0.16742 48 3S 0.00021 0.00016 -0.00031 0.00656 -1.39450 49 4PX -0.00008 0.02229 -0.00019 -0.01507 -0.00053 50 4PY -0.00022 0.43837 -0.00199 -0.30236 -0.00755 51 4PZ 0.00008 -0.00901 -0.00013 0.00632 -0.10207 52 5PX 0.00031 0.01896 -0.00063 -0.01270 0.00687 53 5PY -0.00032 0.36302 -0.00184 -0.34708 -0.00652 54 5PZ 0.00019 -0.00711 -0.00036 0.00492 -0.26118 55 7 H 1S 0.00002 0.00002 0.00003 -0.00037 -0.01313 56 2S -0.00006 -0.00005 -0.00007 -0.00038 -0.08115 57 8 H 1S -0.00002 -0.00002 0.00001 0.00006 -0.08480 58 2S 0.00001 -0.00003 0.00003 0.00201 -0.66769 59 9 H 1S 0.00003 0.00002 -0.00003 0.00011 -0.01793 60 2S -0.00011 -0.00011 0.00012 -0.00134 -0.28301 61 10 H 1S -0.00008 -0.00006 0.00004 -0.00009 -0.01528 62 2S 0.00031 0.00063 -0.00050 -0.00131 -0.19422 63 11 H 1S -0.00005 -0.00014 0.00015 0.00006 -0.07192 64 2S 0.00051 0.00016 -0.00035 -0.00128 -0.54479 65 12 H 1S -0.00002 0.00306 0.00000 0.00391 -0.00076 66 2S 0.00007 0.02179 -0.00043 0.04400 -0.03832 67 13 H 1S -0.00003 -0.00333 0.00012 -0.00280 0.00000 68 2S -0.00005 -0.02199 0.00038 -0.04374 -0.02857 69 14 H 1S 0.00288 0.00259 -0.00286 -0.00927 0.05414 70 2S 0.00517 0.01505 -0.01618 -0.07552 0.19916 71 15 H 1S 0.00240 0.00038 0.00007 0.00578 0.01575 72 2S -0.00089 -0.01325 0.01403 0.07392 -0.17511 28 V EIGENVALUES -- -0.03754 1 1 C 1S -0.05434 2 2S 0.13722 3 3S 1.04706 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0.00027 0.00908 72 2S -0.00012 0.00232 -0.00063 0.00062 0.00813 31 32 33 34 35 31 4PX 0.31355 32 4PY -0.00289 0.25194 33 4PZ 0.01304 0.00009 0.28861 34 5PX 0.02790 0.00374 0.04159 0.02180 35 5PY 0.00284 0.07918 -0.00388 0.00036 0.02523 36 5PZ 0.00863 -0.00223 -0.01304 0.00165 -0.00013 37 5 C 1S 0.00583 0.00065 0.04797 0.00881 -0.00088 38 2S -0.01221 -0.00143 -0.10241 -0.01699 0.00142 39 3S -0.03035 0.00057 -0.06588 0.00014 0.00094 40 4PX 0.00800 0.00794 -0.03161 -0.01944 0.00357 41 4PY 0.00825 0.17685 -0.00629 0.00370 0.05383 42 4PZ -0.02050 -0.00688 -0.22121 -0.01683 0.00010 43 5PX 0.02421 0.00039 -0.04499 -0.01663 0.00168 44 5PY 0.00182 0.05401 0.00053 0.00150 0.01700 45 5PZ 0.01219 -0.00215 -0.02547 -0.00906 0.00024 46 6 N 1S -0.00524 0.00018 -0.00399 0.00788 -0.00037 47 2S 0.01509 -0.00047 0.01261 -0.01222 0.00054 48 3S 0.01962 -0.00122 -0.00893 -0.00613 0.00008 49 4PX 0.02265 -0.00257 0.03131 0.03887 -0.00275 50 4PY -0.00288 -0.03994 0.00059 -0.00324 -0.01991 51 4PZ 0.01527 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-0.00092 -0.00003 0.02088 45 5PZ -0.00043 0.04349 0.00958 -0.00054 0.01804 46 6 N 1S -0.00174 0.01261 -0.01020 0.00034 -0.00541 47 2S 0.00390 -0.02969 0.01278 -0.00025 0.01497 48 3S 0.00297 0.00054 0.00810 0.00002 0.01168 49 4PX 0.01657 -0.08005 -0.04208 0.00242 -0.04874 50 4PY 0.15740 0.00033 0.00354 0.02452 0.00261 51 4PZ 0.00145 -0.02942 0.01654 -0.00083 0.02632 52 5PX 0.00100 0.02456 0.01928 -0.00020 0.01470 53 5PY 0.05527 -0.00298 -0.00060 0.00860 -0.00087 54 5PZ -0.00062 -0.02707 0.00258 -0.00029 0.00062 55 7 H 1S 0.00028 0.02185 0.00374 -0.00002 0.00756 56 2S 0.00053 0.03579 0.00442 -0.00007 0.00631 57 8 H 1S 0.00107 -0.01019 -0.00433 0.00003 -0.00959 58 2S 0.00175 -0.01351 -0.00361 0.00009 -0.00577 59 9 H 1S 0.00007 0.00046 -0.00035 0.00000 -0.00008 60 2S 0.00101 -0.00885 -0.00801 0.00034 -0.00109 61 10 H 1S 0.00019 -0.01874 -0.00224 0.00012 0.00066 62 2S -0.00054 -0.02795 0.00741 -0.00024 0.00384 63 11 H 1S -0.00777 -0.10590 0.02393 -0.00161 -0.01634 64 2S -0.00434 -0.06628 0.00767 -0.00031 -0.00515 65 12 H 1S 0.00064 0.00240 -0.00409 0.00013 -0.00757 66 2S 0.00072 0.00086 -0.00321 0.00013 -0.00618 67 13 H 1S -0.00032 0.00242 -0.00410 -0.00002 -0.00757 68 2S -0.00048 0.00101 -0.00320 -0.00004 -0.00615 69 14 H 1S 0.00024 0.00968 0.00279 0.00116 -0.00333 70 2S -0.00124 0.00780 0.00235 0.00054 -0.00279 71 15 H 1S 0.00043 0.00970 0.00290 0.00122 -0.00328 72 2S 0.00192 0.00734 0.00189 0.00152 -0.00318 46 47 48 49 50 46 6 N 1S 1.05107 47 2S -0.11115 0.27846 48 3S -0.11052 0.22274 0.19100 49 4PX 0.00216 -0.00574 -0.01032 0.36039 50 4PY 0.00041 -0.00107 -0.00209 0.00307 0.41258 51 4PZ 0.02579 -0.06823 -0.12238 0.01964 0.00243 52 5PX 0.00144 -0.00430 -0.00489 -0.07101 0.01182 53 5PY 0.00034 -0.00088 -0.00119 0.01193 0.15373 54 5PZ 0.01829 -0.05096 -0.06276 0.02182 -0.00063 55 7 H 1S -0.00114 0.00376 0.00312 -0.00008 0.00000 56 2S 0.00265 -0.00669 -0.00222 0.00061 0.00009 57 8 H 1S 0.00825 -0.02190 -0.02907 0.02944 -0.00106 58 2S 0.00987 -0.01863 -0.02447 0.05014 -0.00181 59 9 H 1S -0.00246 0.00705 0.00765 -0.01610 0.00124 60 2S -0.00384 0.00842 0.00242 0.00710 0.00041 61 10 H 1S -0.00246 0.00705 0.00775 0.01936 -0.00061 62 2S -0.00415 0.00886 0.00374 -0.00073 0.00070 63 11 H 1S 0.00829 -0.02188 -0.02968 -0.02514 0.00181 64 2S 0.00977 -0.01862 -0.02337 -0.04293 0.00300 65 12 H 1S 0.00319 -0.00873 -0.01473 0.00167 0.00155 66 2S 0.00299 -0.00836 -0.01370 0.00201 0.00352 67 13 H 1S 0.00319 -0.00873 -0.01473 0.00154 -0.00107 68 2S 0.00301 -0.00840 -0.01376 0.00156 -0.00304 69 14 H 1S -0.00080 0.00086 0.01026 0.00218 -0.00046 70 2S -0.00098 0.00137 0.00905 0.00143 -0.00101 71 15 H 1S -0.00095 0.00109 0.01042 0.00198 -0.00049 72 2S -0.00003 -0.00028 0.00805 0.00262 0.00033 51 52 53 54 55 51 4PZ 0.58668 52 5PX 0.02214 0.02672 53 5PY -0.00062 0.00161 0.05838 54 5PZ 0.18184 0.00348 -0.00011 0.06379 55 7 H 1S -0.00080 -0.00054 -0.00010 -0.00623 0.10408 56 2S 0.00648 -0.00024 -0.00005 -0.00271 0.05193 57 8 H 1S 0.02219 -0.00375 0.00063 0.02140 -0.00519 58 2S 0.03631 -0.00380 0.00060 0.02006 -0.00859 59 9 H 1S 0.02056 -0.00988 0.00069 0.00871 -0.01296 60 2S 0.03637 -0.01283 0.00095 0.01292 -0.00787 61 10 H 1S 0.01751 0.01115 -0.00041 0.00698 -0.01296 62 2S 0.03703 0.01509 -0.00063 0.01078 -0.00780 63 11 H 1S 0.02674 0.00728 0.00005 0.02011 -0.00517 64 2S 0.04435 0.00813 -0.00016 0.01949 -0.00857 65 12 H 1S 0.01849 0.00010 0.00052 0.00130 0.00009 66 2S 0.02047 0.00031 0.00138 0.00289 0.00000 67 13 H 1S 0.01857 0.00005 -0.00047 0.00133 0.00009 68 2S 0.02057 0.00019 -0.00131 0.00292 -0.00001 69 14 H 1S -0.00135 0.00463 -0.00100 0.00247 0.00048 70 2S -0.00133 0.00391 -0.00107 0.00189 0.00061 71 15 H 1S -0.00118 0.00472 -0.00102 0.00249 0.00051 72 2S -0.00250 0.00349 -0.00055 0.00191 0.00041 56 57 58 59 60 56 2S 0.03651 57 8 H 1S -0.00640 0.10597 58 2S -0.01000 0.05076 0.03582 59 9 H 1S -0.00684 -0.01002 -0.00356 0.10345 60 2S -0.00579 0.00046 0.00309 0.05118 0.03746 61 10 H 1S -0.00680 0.00349 0.00481 -0.00415 -0.00731 62 2S -0.00572 0.00051 0.00578 -0.00739 -0.01157 63 11 H 1S -0.00660 -0.00170 -0.00612 0.00350 0.00063 64 2S -0.01011 -0.00601 -0.00544 0.00475 0.00525 65 12 H 1S 0.00150 0.00012 0.00279 0.00039 0.00396 66 2S 0.00122 0.00077 0.00292 0.00034 0.00356 67 13 H 1S 0.00150 0.00013 0.00279 0.00039 0.00396 68 2S 0.00122 0.00081 0.00294 0.00034 0.00357 69 14 H 1S 0.00024 0.00016 0.00136 -0.00033 -0.00256 70 2S 0.00027 0.00005 0.00107 -0.00029 -0.00209 71 15 H 1S 0.00026 0.00012 0.00134 -0.00034 -0.00259 72 2S 0.00018 0.00026 0.00112 -0.00022 -0.00203 61 62 63 64 65 61 10 H 1S 0.10345 62 2S 0.05120 0.03783 63 11 H 1S -0.00998 -0.00001 0.10541 64 2S -0.00356 0.00394 0.05052 0.03866 65 12 H 1S 0.00040 0.00386 0.00022 0.00253 0.10656 66 2S 0.00035 0.00355 0.00083 0.00283 0.08779 67 13 H 1S 0.00040 0.00386 0.00021 0.00253 0.10656 68 2S 0.00034 0.00352 0.00081 0.00276 0.08786 69 14 H 1S 0.00008 0.00614 -0.00314 0.01627 -0.00080 70 2S -0.00003 0.00521 -0.00257 0.01375 0.00038 71 15 H 1S 0.00006 0.00620 -0.00307 0.01631 -0.00073 72 2S 0.00025 0.00498 -0.00259 0.01383 -0.00120 66 67 68 69 70 66 2S 0.07242 67 13 H 1S 0.08777 0.10657 68 2S 0.07240 0.08789 0.07257 69 14 H 1S 0.00011 -0.00078 -0.00024 0.10339 70 2S 0.00095 0.00040 0.00067 0.08682 0.07293 71 15 H 1S 0.00017 -0.00070 -0.00018 0.10348 0.08689 72 2S -0.00034 -0.00118 -0.00064 0.08742 0.07339 71 72 71 15 H 1S 0.10357 72 2S 0.08750 0.07396 BETA DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.03893 2 2S -0.07799 0.20053 3 3S -0.08797 0.15760 0.15565 4 4PX 0.01118 -0.02457 0.00965 0.28974 5 4PY -0.00071 0.00154 -0.00067 -0.00006 0.26988 6 4PZ -0.00637 0.01288 -0.00953 0.04544 -0.00230 7 5PX 0.01793 -0.03634 -0.01314 0.04831 0.00129 8 5PY -0.00092 0.00171 0.00029 0.00151 0.07708 9 5PZ 0.00033 -0.00784 -0.01914 0.00078 -0.00053 10 2 C 1S 0.00924 -0.01870 -0.00148 -0.00418 -0.00066 11 2S -0.01834 0.03430 0.00981 0.00712 0.00140 12 3S -0.00674 0.01702 0.00564 0.01637 0.00007 13 4PX 0.00222 -0.00498 0.01866 0.00951 0.00800 14 4PY 0.00093 -0.00202 -0.00252 0.00795 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0.00113 -0.00303 70 2S -0.00135 0.00600 0.00247 0.00049 -0.00259 71 15 H 1S 0.00041 0.00762 0.00306 0.00120 -0.00298 72 2S 0.00196 0.00533 0.00205 0.00152 -0.00294 46 47 48 49 50 46 6 N 1S 1.04553 47 2S -0.09586 0.23349 48 3S -0.09106 0.17540 0.13449 49 4PX -0.00164 0.00359 0.00267 0.33835 50 4PY -0.00026 0.00059 0.00023 0.00059 0.35754 51 4PZ -0.01885 0.04129 0.03040 -0.02112 -0.00406 52 5PX 0.00026 -0.00134 -0.00058 -0.07577 0.01099 53 5PY 0.00012 -0.00033 -0.00040 0.01110 0.13786 54 5PZ 0.00414 -0.01578 -0.01181 0.00825 -0.00280 55 7 H 1S 0.00151 -0.00236 -0.00600 0.00216 0.00040 56 2S 0.00496 -0.01162 -0.00990 0.00235 0.00040 57 8 H 1S 0.00340 -0.01001 -0.01050 0.02367 -0.00181 58 2S 0.00553 -0.00835 -0.00720 0.04332 -0.00253 59 9 H 1S -0.00565 0.01426 0.01844 -0.01883 0.00073 60 2S -0.00628 0.01421 0.01364 0.00351 -0.00023 61 10 H 1S -0.00564 0.01424 0.01852 0.01647 -0.00111 62 2S -0.00648 0.01439 0.01463 -0.00425 0.00009 63 11 H 1S 0.00336 -0.00982 -0.01084 -0.02859 0.00093 64 2S 0.00550 -0.00849 -0.00627 -0.04570 0.00205 65 12 H 1S -0.00068 0.00078 -0.00277 -0.00183 0.00099 66 2S -0.00045 0.00008 -0.00273 -0.00132 0.00247 67 13 H 1S -0.00068 0.00078 -0.00277 -0.00196 -0.00173 68 2S -0.00044 0.00005 -0.00279 -0.00172 -0.00314 69 14 H 1S -0.00007 -0.00087 0.00764 0.00272 -0.00038 70 2S -0.00037 -0.00008 0.00687 0.00190 -0.00094 71 15 H 1S -0.00020 -0.00065 0.00781 0.00250 -0.00035 72 2S 0.00056 -0.00170 0.00578 0.00326 0.00040 51 52 53 54 55 51 4PZ 0.09002 52 5PX 0.00836 0.02807 53 5PY -0.00280 0.00123 0.05415 54 5PZ 0.01905 -0.00131 -0.00086 0.00960 55 7 H 1S 0.02556 0.00051 0.00009 0.00606 0.10092 56 2S 0.02677 0.00065 0.00011 0.00774 0.04945 57 8 H 1S -0.03176 -0.00717 0.00038 0.00003 -0.00143 58 2S -0.01963 -0.00710 0.00036 -0.00088 -0.00354 59 9 H 1S -0.01246 -0.01056 0.00045 -0.00501 -0.01057 60 2S -0.00583 -0.01426 0.00071 -0.00280 -0.00410 61 10 H 1S -0.01540 0.00947 -0.00060 -0.00662 -0.01059 62 2S -0.00434 0.01386 -0.00086 -0.00456 -0.00410 63 11 H 1S 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2S 0.00000 0.00003 -0.00017 0.00488 0.00000 71 15 H 1S 0.00000 0.00000 -0.00001 0.00140 0.00000 72 2S 0.00000 0.00005 -0.00017 0.00500 0.00000 66 67 68 69 70 66 2S 0.14234 67 13 H 1S 0.08802 0.20682 68 2S 0.11913 0.11726 0.14262 69 14 H 1S 0.00000 0.00000 0.00000 0.20652 70 2S 0.00001 0.00000 0.00001 0.11851 0.14581 71 15 H 1S 0.00000 0.00000 0.00000 0.09203 0.08938 72 2S 0.00000 0.00000 0.00000 0.08991 0.12304 71 72 71 15 H 1S 0.20690 72 2S 0.11944 0.14785 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99806 0.99903 0.99903 0.00000 2 2S 0.77104 0.38422 0.38681 -0.00259 3 3S 0.50037 0.24412 0.25626 -0.01214 4 4PX 0.91304 0.44976 0.46328 -0.01352 5 4PY 0.75566 0.36367 0.39198 -0.02831 6 4PZ 0.91906 0.47008 0.44899 0.02109 7 5PX 0.08290 0.03921 0.04369 -0.00448 8 5PY 0.17403 0.08299 0.09104 -0.00805 9 5PZ 0.07441 0.03324 0.04117 -0.00792 10 2 C 1S 1.99816 0.99908 0.99908 0.00001 11 2S 0.76167 0.38430 0.37737 0.00694 12 3S 0.52577 0.26368 0.26209 0.00159 13 4PX 0.97878 0.49034 0.48844 0.00191 14 4PY 0.73491 0.37609 0.35881 0.01728 15 4PZ 0.88484 0.46956 0.41528 0.05429 16 5PX 0.05829 0.02803 0.03026 -0.00224 17 5PY 0.21387 0.10934 0.10453 0.00481 18 5PZ -0.03292 -0.01487 -0.01805 0.00319 19 3 C 1S 1.99816 0.99908 0.99908 0.00000 20 2S 0.76448 0.38110 0.38339 -0.00229 21 3S 0.50232 0.24896 0.25336 -0.00440 22 4PX 0.91448 0.45523 0.45925 -0.00403 23 4PY 0.68130 0.32779 0.35352 -0.02573 24 4PZ 0.99245 0.49537 0.49708 -0.00171 25 5PX -0.07836 -0.04049 -0.03787 -0.00263 26 5PY 0.19122 0.09177 0.09946 -0.00769 27 5PZ 0.13447 0.06680 0.06767 -0.00087 28 4 C 1S 1.99816 0.99908 0.99908 0.00001 29 2S 0.76168 0.38437 0.37730 0.00707 30 3S 0.52587 0.26375 0.26212 0.00163 31 4PX 0.98825 0.49556 0.49269 0.00288 32 4PY 0.73485 0.37613 0.35872 0.01741 33 4PZ 0.87533 0.46473 0.41060 0.05414 34 5PX 0.09487 0.04648 0.04839 -0.00190 35 5PY 0.21398 0.10940 0.10458 0.00483 36 5PZ -0.06742 -0.03218 -0.03525 0.00307 37 5 C 1S 1.99807 0.99903 0.99904 0.00000 38 2S 0.77160 0.38458 0.38702 -0.00244 39 3S 0.49855 0.24315 0.25539 -0.01224 40 4PX 0.88225 0.43576 0.44649 -0.01073 41 4PY 0.75276 0.36219 0.39058 -0.02839 42 4PZ 0.95208 0.48532 0.46676 0.01856 43 5PX 0.07025 0.03275 0.03750 -0.00475 44 5PY 0.17320 0.08256 0.09064 -0.00808 45 5PZ 0.08410 0.03819 0.04591 -0.00771 46 6 N 1S 1.99873 0.99936 0.99937 0.00000 47 2S 0.88098 0.46798 0.41300 0.05498 48 3S 0.64417 0.34880 0.29536 0.05344 49 4PX 1.03840 0.53009 0.50831 0.02178 50 4PY 1.03397 0.54586 0.48811 0.05775 51 4PZ 0.86862 0.71897 0.14965 0.56933 52 5PX -0.11626 -0.05572 -0.06055 0.00483 53 5PY 0.33938 0.17184 0.16753 0.00431 54 5PZ 0.19608 0.14027 0.05581 0.08446 55 7 H 1S 0.50847 0.25702 0.25146 0.00556 56 2S 0.19446 0.09908 0.09538 0.00370 57 8 H 1S 0.49828 0.25873 0.23955 0.01919 58 2S 0.17195 0.09365 0.07830 0.01535 59 9 H 1S 0.50614 0.25613 0.25000 0.00613 60 2S 0.19501 0.10048 0.09452 0.00596 61 10 H 1S 0.50620 0.25613 0.25007 0.00606 62 2S 0.19534 0.10055 0.09478 0.00577 63 11 H 1S 0.49562 0.25762 0.23800 0.01962 64 2S 0.18565 0.10017 0.08548 0.01469 65 12 H 1S 0.50585 0.25905 0.24680 0.01225 66 2S 0.47159 0.23723 0.23436 0.00287 67 13 H 1S 0.50587 0.25907 0.24680 0.01227 68 2S 0.47208 0.23749 0.23460 0.00289 69 14 H 1S 0.50841 0.25444 0.25397 0.00047 70 2S 0.48067 0.24035 0.24032 0.00003 71 15 H 1S 0.50922 0.25484 0.25438 0.00046 72 2S 0.48422 0.24213 0.24208 0.00005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284357 0.441481 -0.069023 -0.028747 -0.181748 0.436336 2 C 0.441481 4.984563 0.510753 -0.036803 -0.029072 -0.032954 3 C -0.069023 0.510753 4.946600 0.510459 -0.068031 -0.036683 4 C -0.028747 -0.036803 0.510459 4.990468 0.431149 -0.029581 5 C -0.181748 -0.029072 -0.068031 0.431149 5.308897 0.429270 6 N 0.436336 -0.032954 -0.036683 -0.029581 0.429270 6.134351 7 H 0.004473 -0.023912 0.330153 -0.023820 0.004440 0.000162 8 H 0.313991 -0.020665 0.003054 -0.000595 0.003955 -0.014306 9 H -0.023033 0.327588 -0.014804 0.002576 0.001259 0.003122 10 H 0.001227 0.002650 -0.015010 0.327819 -0.024386 0.003277 11 H 0.004155 -0.000667 0.003083 -0.018580 0.304874 -0.013020 12 H 0.002533 0.000206 -0.000015 0.000198 0.002443 0.001964 13 H 0.002566 0.000207 -0.000015 0.000194 0.002413 0.001963 14 H 0.000008 -0.000001 0.000003 0.000362 -0.001237 0.000092 15 H 0.000005 -0.000001 0.000007 0.000461 -0.001372 0.000074 7 8 9 10 11 12 1 C 0.004473 0.313991 -0.023033 0.001227 0.004155 0.002533 2 C -0.023912 -0.020665 0.327588 0.002650 -0.000667 0.000206 3 C 0.330153 0.003054 -0.014804 -0.015010 0.003083 -0.000015 4 C -0.023820 -0.000595 0.002576 0.327819 -0.018580 0.000198 5 C 0.004440 0.003955 0.001259 -0.024386 0.304874 0.002443 6 N 0.000162 -0.014306 0.003122 0.003277 -0.013020 0.001964 7 H 0.415006 -0.000038 -0.001750 -0.001735 -0.000039 0.000000 8 H -0.000038 0.385448 -0.000504 0.000002 -0.000072 -0.000019 9 H -0.001750 -0.000504 0.406753 -0.000067 0.000002 0.000000 10 H -0.001735 0.000002 -0.000067 0.407964 -0.000283 0.000000 11 H -0.000039 -0.000072 0.000002 -0.000283 0.389564 -0.000025 12 H 0.000000 -0.000019 0.000000 0.000000 -0.000025 0.583444 13 H 0.000000 -0.000019 0.000000 0.000000 -0.000029 0.386706 14 H 0.000000 0.000000 0.000000 0.000026 0.006079 0.000012 15 H 0.000000 0.000000 0.000000 0.000052 0.006231 0.000000 13 14 15 1 C 0.002566 0.000008 0.000005 2 C 0.000207 -0.000001 -0.000001 3 C -0.000015 0.000003 0.000007 4 C 0.000194 0.000362 0.000461 5 C 0.002413 -0.001237 -0.001372 6 N 0.001963 0.000092 0.000074 7 H 0.000000 0.000000 0.000000 8 H -0.000019 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000026 0.000052 11 H -0.000029 0.006079 0.006231 12 H 0.386706 0.000012 0.000000 13 H 0.583960 0.000009 -0.000001 14 H 0.000009 0.589359 0.394359 15 H -0.000001 0.394359 0.593617 Mulliken atomic charges: 1 1 C -0.188582 2 C -0.123372 3 C -0.100533 4 C -0.125560 5 C -0.182856 6 N 0.115933 7 H 0.297061 8 H 0.329768 9 H 0.298858 10 H 0.298463 11 H 0.318726 12 H 0.022552 13 H 0.022045 14 H 0.010929 15 H 0.006567 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.141186 2 C 0.175486 3 C 0.196528 4 C 0.172903 5 C 0.153367 6 N 0.160530 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.062673 0.023494 0.004582 -0.000537 0.008002 -0.040207 2 C 0.023494 0.099428 -0.009391 0.003791 -0.000678 -0.015039 3 C 0.004582 -0.009391 -0.046788 -0.009362 0.004581 0.001670 4 C -0.000537 0.003791 -0.009362 0.101885 0.022521 -0.015344 5 C 0.008002 -0.000678 0.004581 0.022521 -0.061416 -0.041132 6 N -0.040207 -0.015039 0.001670 -0.015344 -0.041132 0.991282 7 H -0.000306 -0.001719 0.006897 -0.001727 -0.000322 -0.000453 8 H 0.012521 -0.008612 0.000229 -0.000194 -0.000176 -0.007642 9 H -0.000388 -0.003358 -0.000981 0.000128 -0.000012 0.001205 10 H -0.000024 0.000141 -0.001008 -0.003242 -0.000227 0.001183 11 H -0.000214 -0.000170 0.000213 -0.008742 0.013278 -0.007612 12 H -0.000092 -0.000061 0.000006 -0.000063 -0.000083 -0.008538 13 H -0.000091 -0.000061 0.000006 -0.000062 -0.000084 -0.008533 14 H 0.000001 0.000000 0.000000 0.000024 -0.000018 0.000021 15 H 0.000001 0.000000 0.000000 0.000038 -0.000024 0.000015 7 8 9 10 11 12 1 C -0.000306 0.012521 -0.000388 -0.000024 -0.000214 -0.000092 2 C -0.001719 -0.008612 -0.003358 0.000141 -0.000170 -0.000061 3 C 0.006897 0.000229 -0.000981 -0.001008 0.000213 0.000006 4 C -0.001727 -0.000194 0.000128 -0.003242 -0.008742 -0.000063 5 C -0.000322 -0.000176 -0.000012 -0.000227 0.013278 -0.000083 6 N -0.000453 -0.007642 0.001205 0.001183 -0.007612 -0.008538 7 H 0.008045 -0.000011 -0.000570 -0.000562 -0.000011 0.000000 8 H -0.000011 0.036798 0.001121 0.000002 0.000029 0.000231 9 H -0.000570 0.001121 0.014926 0.000012 0.000002 0.000000 10 H -0.000562 0.000002 0.000012 0.014471 0.001090 0.000000 11 H -0.000011 0.000029 0.000002 0.001090 0.036601 0.000227 12 H 0.000000 0.000231 0.000000 0.000000 0.000227 0.014401 13 H 0.000000 0.000236 0.000000 0.000000 0.000221 0.009095 14 H 0.000000 0.000000 0.000000 -0.000002 -0.000290 -0.000003 15 H 0.000000 0.000000 0.000000 -0.000005 -0.000313 -0.000002 13 14 15 1 C -0.000091 0.000001 0.000001 2 C -0.000061 0.000000 0.000000 3 C 0.000006 0.000000 0.000000 4 C -0.000062 0.000024 0.000038 5 C -0.000084 -0.000018 -0.000024 6 N -0.008533 0.000021 0.000015 7 H 0.000000 0.000000 0.000000 8 H 0.000236 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000002 -0.000005 11 H 0.000221 -0.000290 -0.000313 12 H 0.009095 -0.000003 -0.000002 13 H 0.014435 -0.000003 -0.000001 14 H -0.000003 0.000472 0.000297 15 H -0.000001 0.000297 0.000507 Mulliken atomic spin densities: 1 1 C -0.055931 2 C 0.087765 3 C -0.049346 4 C 0.089116 5 C -0.055789 6 N 0.850876 7 H 0.009263 8 H 0.034533 9 H 0.012085 10 H 0.011830 11 H 0.034310 12 H 0.015119 13 H 0.015159 14 H 0.000498 15 H 0.000513 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 984.5644 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9637 Y= -0.0108 Z= 0.9183 Tot= 6.0339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2134 YY= -38.5674 ZZ= -22.4511 XY= -0.7749 XZ= 0.3760 YZ= 0.4807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5306 YY= -13.8234 ZZ= 2.2929 XY= -0.7749 XZ= 0.3760 YZ= 0.4807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -82.6268 YYY= 0.0407 ZZZ= 3.6312 XYY= -52.7843 XXY= -1.0660 XXZ= -2.7544 XZZ= -31.7181 YZZ= -0.6374 YYZ= -5.6450 XYZ= 0.6964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.7097 YYYY= -42.0352 ZZZZ= -382.6589 XXXY= 4.3298 XXXZ= 30.8508 YYYX= 5.5847 YYYZ= -2.5299 ZZZX= 47.5593 ZZZY= 2.7831 XXYY= -152.3816 XXZZ= -161.9511 YYZZ= -85.0444 XXYZ= 1.4114 YYXZ= 8.0067 ZZXY= -3.4078 N-N= 2.279243457841D+02 E-N=-1.025451770169D+03 KE= 2.487085109861D+02 Orbital energies and kinetic energies (alpha): 1 2 18 O -0.60242 1.37669 19 O -0.58069 0.72549 20 O -0.55749 0.63465 21 O -0.53645 1.69553 22 O -0.52108 1.25967 23 O -0.49415 1.19021 24 V -0.26484 1.62577 25 V -0.24363 1.44392 26 V -0.09918 1.73292 27 V -0.05788 1.51539 28 V -0.03754 1.19308 Orbital energies and kinetic energies (beta): 1 2 18 O -0.59884 1.37663 19 O -0.57321 0.64097 20 O -0.55633 0.60158 21 O -0.51455 1.26759 22 O -0.49459 1.19244 23 V -0.39148 1.86461 24 V -0.25730 1.64327 25 V -0.24364 1.44070 26 V -0.09559 1.75449 27 V -0.05194 1.46058 28 V -0.03547 1.16857 Total kinetic energy from orbitals= 2.487085109861D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01553 -17.45789 -6.22941 -5.82333 2 C(13) 0.03240 36.42324 12.99672 12.14949 3 C(13) -0.01292 -14.52387 -5.18248 -4.84464 4 C(13) 0.03311 37.22405 13.28246 12.41661 5 C(13) -0.01458 -16.39431 -5.84990 -5.46855 6 N(14) 0.45727 147.74732 52.71992 49.28320 7 H(1) 0.00488 21.81265 7.78330 7.27592 8 H(1) 0.01664 74.39648 26.54651 24.81599 9 H(1) 0.00553 24.71525 8.81902 8.24412 10 H(1) 0.00547 24.43726 8.71982 8.15139 11 H(1) 0.01704 76.14966 27.17209 25.40079 12 H(1) 0.01049 46.87507 16.72619 15.63584 13 H(1) 0.01050 46.95592 16.75504 15.66281 14 H(1) 0.00040 1.78962 0.63858 0.59695 15 H(1) 0.00040 1.77019 0.63165 0.59047 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.016366 -0.110952 0.094586 2 Atom -0.068824 -0.034429 0.103253 3 Atom 0.017496 -0.050967 0.033471 4 Atom -0.062578 -0.035052 0.097630 5 Atom 0.038538 -0.111528 0.072990 6 Atom -0.973220 -0.775864 1.749085 7 Atom 0.000581 -0.003255 0.002675 8 Atom 0.026932 -0.013969 -0.012962 9 Atom 0.007521 -0.008180 0.000660 10 Atom 0.010411 -0.008282 -0.002130 11 Atom 0.027911 -0.014087 -0.013825 12 Atom -0.012983 0.000235 0.012748 13 Atom -0.012874 0.000361 0.012513 14 Atom 0.002707 -0.001962 -0.000745 15 Atom 0.002936 -0.001806 -0.001130 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007917 -0.066386 0.007728 2 Atom 0.001636 -0.006321 0.003521 3 Atom -0.003510 0.001293 0.001577 4 Atom 0.002121 0.034910 0.000837 5 Atom -0.005983 0.074554 0.000127 6 Atom 0.014643 0.233787 0.037069 7 Atom -0.000193 0.000178 0.000124 8 Atom -0.002221 -0.005652 0.000309 9 Atom -0.000979 -0.008965 0.000644 10 Atom -0.000808 0.007393 -0.000254 11 Atom -0.002124 -0.001513 0.000078 12 Atom 0.000697 0.002099 -0.003414 13 Atom 0.001330 0.002590 0.003485 14 Atom -0.000147 -0.002192 0.000331 15 Atom 0.000683 -0.001691 -0.000022 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1115 -14.965 -5.340 -4.992 0.0509 0.9985 -0.0210 1 C(13) Bbb -0.0215 -2.881 -1.028 -0.961 0.8666 -0.0337 0.4979 Bcc 0.1330 17.846 6.368 5.953 -0.4965 0.0436 0.8670 Baa -0.0691 -9.279 -3.311 -3.095 0.9980 -0.0508 0.0376 2 C(13) Bbb -0.0344 -4.620 -1.648 -1.541 0.0517 0.9984 -0.0232 Bcc 0.1036 13.898 4.959 4.636 -0.0364 0.0251 0.9990 Baa -0.0512 -6.868 -2.451 -2.291 0.0514 0.9985 -0.0194 3 C(13) Bbb 0.0176 2.359 0.842 0.787 0.9957 -0.0527 -0.0758 Bcc 0.0336 4.508 1.609 1.504 0.0767 0.0154 0.9969 Baa -0.0700 -9.388 -3.350 -3.131 0.9776 -0.0545 -0.2034 4 C(13) Bbb -0.0350 -4.691 -1.674 -1.565 0.0515 0.9985 -0.0199 Bcc 0.1049 14.079 5.024 4.696 0.2041 0.0089 0.9789 Baa -0.1118 -15.007 -5.355 -5.006 0.0501 0.9985 -0.0209 5 C(13) Bbb -0.0205 -2.752 -0.982 -0.918 0.7808 -0.0522 -0.6226 Bcc 0.1323 17.758 6.337 5.924 0.6227 -0.0149 0.7823 Baa -0.9938 -38.327 -13.676 -12.784 0.9951 -0.0526 -0.0841 6 N(14) Bbb -0.7758 -29.922 -10.677 -9.981 0.0511 0.9985 -0.0194 Bcc 1.7696 68.249 24.353 22.765 0.0850 0.0150 0.9963 Baa -0.0033 -1.744 -0.622 -0.582 0.0511 0.9984 -0.0224 7 H(1) Bbb 0.0006 0.308 0.110 0.103 0.9953 -0.0528 -0.0812 Bcc 0.0027 1.436 0.512 0.479 0.0822 0.0181 0.9964 Baa -0.0141 -7.518 -2.682 -2.508 0.0528 0.9986 -0.0091 8 H(1) Bbb -0.0137 -7.335 -2.617 -2.447 0.1377 0.0017 0.9905 Bcc 0.0278 14.853 5.300 4.954 0.9891 -0.0536 -0.1374 Baa -0.0082 -4.398 -1.569 -1.467 0.0489 0.9985 -0.0229 9 H(1) Bbb -0.0055 -2.939 -1.049 -0.980 0.5664 -0.0088 0.8241 Bcc 0.0138 7.337 2.618 2.447 0.8227 -0.0533 -0.5660 Baa -0.0083 -4.438 -1.584 -1.480 0.0509 0.9985 -0.0199 10 H(1) Bbb -0.0055 -2.961 -1.056 -0.988 -0.4183 0.0394 0.9074 Bcc 0.0139 7.399 2.640 2.468 0.9069 -0.0379 0.4197 Baa -0.0142 -7.573 -2.702 -2.526 0.0502 0.9987 -0.0039 11 H(1) Bbb -0.0139 -7.405 -2.642 -2.470 0.0363 0.0021 0.9993 Bcc 0.0281 14.979 5.345 4.996 0.9981 -0.0503 -0.0361 Baa -0.0132 -7.056 -2.518 -2.354 0.9932 -0.0743 -0.0900 12 H(1) Bbb -0.0005 -0.279 -0.100 -0.093 0.0936 0.9677 0.2341 Bcc 0.0137 7.336 2.618 2.447 0.0697 -0.2409 0.9680 Baa -0.0132 -7.047 -2.515 -2.351 0.9932 -0.0742 -0.0900 13 H(1) Bbb -0.0005 -0.287 -0.102 -0.096 0.0478 0.9626 -0.2665 Bcc 0.0137 7.334 2.617 2.446 0.1064 0.2604 0.9596 Baa -0.0021 -1.142 -0.407 -0.381 -0.2168 0.8170 -0.5344 14 H(1) Bbb -0.0016 -0.877 -0.313 -0.293 0.3836 0.5747 0.7229 Bcc 0.0038 2.019 0.720 0.673 0.8977 -0.0483 -0.4380 Baa -0.0020 -1.085 -0.387 -0.362 -0.2865 0.8074 -0.5158 15 H(1) Bbb -0.0016 -0.849 -0.303 -0.283 0.2077 0.5779 0.7892 Bcc 0.0036 1.934 0.690 0.645 0.9353 0.1190 -0.3332 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jun 5 23:04:26 2008, MaxMem= 62914560 cpu: 1.0 (Enter /usr/local/gaussian/g03/l9999.exe) 1\1\GINC-M33\FOpt\UB3LYP\LANL2DZ\C5H9N1(1+,2)\VNAMENSKIY\05-Jun-2008\0 \\#P B3LYP/LANL2DZ OPT nosymm Freq=Raman Pop=Regular Geom=AllCheck Gue ss=Read\\pyridine4Hp1\\1,2\C,-0.0576972182,0.0505139673,-0.2697908037\ C,0.0498361726,0.0738103816,1.1419882038\C,1.3313809104,0.020001691,1. 729439708\C,2.4940823661,-0.0559886802,0.9344611184\C,2.360818284,-0.0 770748976,-0.4757401614\N,1.105388043,-0.02241133,-0.9132423221\H,1.42 42532519,0.0372271364,2.8116648554\H,-0.9913255751,0.0869264792,-0.822 8839883\H,-0.859765267,0.132468403,1.7307919319\H,3.4906193266,-0.0984 076291,1.3618650221\H,3.1886267459,-0.1318199351,-1.1778595806\H,0.899 3581349,0.3252232237,-3.4976543438\H,0.8447605104,-0.4213185402,-3.486 6922938\H,4.9255304907,-0.2437294755,-2.7741812616\H,5.1510868239,0.34 79622055,-2.3811770843\\Version=AM64L-G03RevD.01\HF=-250.2643471\S2=0. 757496\S2-1=0.\S2A=0.750036\RMSD=4.577e-09\RMSF=3.898e-05\Thermal=0.\D ipole=-0.2369463,-0.0020174,0.2079043\PG=C01 [X(C5H9N1)]\\@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Leave Link 9999 at Thu Jun 5 23:04:35 2008, MaxMem= 62914560 cpu: 7.8 Job cpu time: 0 days 1 hours 7 minutes 5.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Jun 5 23:04:36 2008. (Enter /usr/local/gaussian/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk UB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=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=2,69=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; 6/28=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=2,16=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=2,28=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 Thu Jun 5 23:04:37 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l101.exe) ------------ pyridine4Hp1 ------------ Redundant internal coordinates taken from checkpoint file: pyridine4Hp1.chk Charge = 1 Multiplicity = 2 C,0,-0.0576972182,0.0505139673,-0.2697908037 C,0,0.0498361726,0.0738103816,1.1419882038 C,0,1.3313809104,0.020001691,1.729439708 C,0,2.4940823661,-0.0559886802,0.9344611184 C,0,2.360818284,-0.0770748976,-0.4757401614 N,0,1.105388043,-0.02241133,-0.9132423221 H,0,1.4242532519,0.0372271364,2.8116648554 H,0,-0.9913255751,0.0869264792,-0.8228839883 H,0,-0.859765267,0.132468403,1.7307919319 H,0,3.4906193266,-0.0984076291,1.3618650221 H,0,3.1886267459,-0.1318199351,-1.1778595806 H,0,0.8993581349,0.3252232237,-3.4976543438 H,0,0.8447605104,-0.4213185402,-3.4866922938 H,0,4.9255304907,-0.2437294755,-2.7741812616 H,0,5.1510868239,0.3479622055,-2.3811770843 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= 12 12 12 12 12 14 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 2 1 1 1 1 AtZEff= -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -4.5500000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 Atom 11 12 13 14 15 IAtWgt= 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 AtZEff= -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Thu Jun 5 23:04:38 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4161 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3312 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0858 calculate D2E/DX2 analytically ! ! R4 R(1,12) 3.3779 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4108 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0851 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4105 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0863 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4166 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0852 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3306 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(5,14) 3.4479 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.6158 calculate D2E/DX2 analytically ! ! R15 R(6,14) 4.2551 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.7486 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.7453 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.6107 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 124.9322 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.4571 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 75.7666 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 118.9137 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 118.5683 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 122.518 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 121.0742 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 119.4638 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.462 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 118.9663 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 122.4866 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 118.5471 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 114.5477 calculate D2E/DX2 analytically ! ! A15 A(4,5,11) 124.9023 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 120.55 calculate D2E/DX2 analytically ! ! A17 A(11,5,14) 1.565 calculate D2E/DX2 analytically ! ! A18 A(1,6,5) 131.8874 calculate D2E/DX2 analytically ! ! A19 A(1,6,14) 177.0199 calculate D2E/DX2 analytically ! ! A20 A(5,6,12) 113.8677 calculate D2E/DX2 analytically ! ! A21 A(12,6,14) 69.2389 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 83.3528 calculate D2E/DX2 analytically ! ! A23 A(6,12,13) 81.8797 calculate D2E/DX2 analytically ! ! A24 A(5,14,15) 80.5158 calculate D2E/DX2 analytically ! ! A25 A(6,14,15) 89.9882 calculate D2E/DX2 analytically ! ! A26 L(2,1,12,8,-2) 173.1798 calculate D2E/DX2 analytically ! ! A27 L(4,5,14,11,-2) 183.2665 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0035 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9927 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.985 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0112 calculate D2E/DX2 analytically ! ! D5 D(3,2,12,13) 92.4971 calculate D2E/DX2 analytically ! ! D6 D(9,2,12,13) -93.1166 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0542 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,14) -3.3767 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 179.9634 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,14) 176.6409 calculate D2E/DX2 analytically ! ! D11 D(8,1,12,13) -87.007 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,4) -0.0031 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,7) -179.9941 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,4) 179.9929 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,7) 0.0019 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) 0.0426 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,10) 179.9985 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,5) -179.9663 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,10) -0.0105 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -0.0789 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,11) 179.8678 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) 179.9635 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -0.0898 calculate D2E/DX2 analytically ! ! D24 D(3,4,14,15) 122.5271 calculate D2E/DX2 analytically ! ! D25 D(10,4,14,15) -57.0933 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,1) 0.0926 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,12) 170.6742 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -179.8566 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) -9.275 calculate D2E/DX2 analytically ! ! D30 D(11,5,14,15) -57.2381 calculate D2E/DX2 analytically ! ! D31 D(5,6,12,13) 95.0813 calculate D2E/DX2 analytically ! ! D32 D(14,6,12,13) 88.1393 calculate D2E/DX2 analytically ! ! D33 D(1,6,14,15) -49.5205 calculate D2E/DX2 analytically ! ! D34 D(12,6,14,15) 118.0186 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 Thu Jun 5 23:04:40 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 23:04:41 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057697 0.050514 -0.269791 2 6 0 0.049836 0.073810 1.141988 3 6 0 1.331381 0.020002 1.729440 4 6 0 2.494082 -0.055989 0.934461 5 6 0 2.360818 -0.077075 -0.475740 6 7 0 1.105388 -0.022411 -0.913242 7 1 0 1.424253 0.037227 2.811665 8 1 0 -0.991326 0.086926 -0.822884 9 1 0 -0.859765 0.132468 1.730792 10 1 0 3.490619 -0.098408 1.361865 11 1 0 3.188627 -0.131820 -1.177860 12 1 0 0.899358 0.325223 -3.497654 13 1 0 0.844761 -0.421319 -3.486692 14 1 0 4.925530 -0.243729 -2.774181 15 1 0 5.151087 0.347962 -2.381177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416060 0.000000 3 C 2.434624 1.410798 0.000000 4 C 2.823676 2.456472 1.410546 0.000000 5 C 2.430620 2.824969 2.435566 1.416641 0.000000 6 N 1.331208 2.312449 2.652667 2.311624 1.330602 7 H 3.419316 2.162910 1.086339 2.162664 3.420124 8 H 1.085772 2.223716 3.451637 3.905990 3.374059 9 H 2.156933 1.085129 2.194031 3.452239 3.909584 10 H 3.908328 3.452100 2.193500 1.085154 2.157243 11 H 3.375863 3.908450 3.453231 2.224869 1.086847 12 H 3.377947 4.723471 5.253791 4.725687 3.380780 13 H 3.374242 4.722472 5.257337 4.732898 3.388623 14 H 5.584900 6.261758 5.768021 4.438605 3.447949 15 H 5.628309 6.205692 5.620932 4.268056 3.405429 6 7 8 9 10 6 N 0.000000 7 H 3.739006 0.000000 8 H 2.101506 4.364337 0.000000 9 H 3.297989 2.528655 2.557468 0.000000 10 H 3.297153 2.527882 4.989520 4.372100 0.000000 11 H 2.102826 4.365535 4.200697 4.991952 2.557834 12 H 2.615814 6.337662 3.284184 5.519812 5.523498 13 H 2.617193 6.341560 3.274966 5.516723 5.532933 14 H 4.255063 6.598451 6.239077 7.342068 4.380293 15 H 4.319686 6.399332 6.342369 7.285950 4.119073 11 12 13 14 15 11 H 0.000000 12 H 3.291062 0.000000 13 H 3.302760 0.748616 0.000000 14 H 2.361695 4.130034 4.146311 0.000000 15 H 2.351470 4.395934 4.512029 0.745270 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(1+,2) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 4.8584721 3.5175847 2.0500523 Leave Link 202 at Thu Jun 5 23:04:42 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9243457841 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 23:04:44 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 23:04:46 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 5 23:04:47 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine4Hp1.chk Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 23:04:49 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264347086689 DIIS: error= 2.69D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264347086689 IErMin= 1 ErrMin= 2.69D-09 ErrMax= 2.69D-09 EMaxC= 1.00D-01 BMatC= 6.81D-16 BMatP= 6.81D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.48D-10 MaxDP=1.57D-08 OVMax= 4.18D-08 SCF Done: E(UB+HF-LYP) = -250.264347087 A.U. after 1 cycles Convg = 0.7483D-09 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487085109609D+02 PE=-1.025451770144D+03 EE= 2.985545663119D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 23:04:53 2008, MaxMem= 62914560 cpu: 5.3 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 23 NBE= 22 NFC= 0 NFV= 0 NROrb= 72 NOA= 23 NOB= 22 NVA= 49 NVB= 50 Leave Link 801 at Thu Jun 5 23:04:54 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Thu Jun 5 23:04:56 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/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 Thu Jun 5 23:05:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914438. G2DrvN: will do 16 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 Thu Jun 5 23:06:18 2008, MaxMem= 62914560 cpu: 144.2 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF wavefunction. DoAtom=TTTTTTTTTTTTTTT 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= 62914423 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 7713111. 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 48 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 45 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 42 vectors were produced by pass 4. 34 vectors were produced by pass 5. 12 vectors were produced by pass 6. 2 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.47D-15 Conv= 1.00D-12. Inverted reduced A of dimension 270 with in-core refinement. Isotropic polarizability for W= 0.000000 57.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Thu Jun 5 23:07:21 2008, MaxMem= 62914560 cpu: 123.3 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66279 -10.48205 -10.48085 -10.43651 -10.43635 Alpha occ. eigenvalues -- -10.43264 -1.24014 -1.03164 -1.02384 -0.88318 Alpha occ. eigenvalues -- -0.85552 -0.77420 -0.72913 -0.69359 -0.67540 Alpha occ. eigenvalues -- -0.66193 -0.64509 -0.60242 -0.58069 -0.55749 Alpha occ. eigenvalues -- -0.53645 -0.52108 -0.49415 Alpha virt. eigenvalues -- -0.26484 -0.24363 -0.09918 -0.05788 -0.03754 Alpha virt. eigenvalues -- -0.03232 -0.03078 -0.02211 -0.01102 -0.00513 Alpha virt. eigenvalues -- 0.01462 0.04124 0.07871 0.09182 0.09488 Alpha virt. eigenvalues -- 0.10430 0.15845 0.16446 0.16721 0.17326 Alpha virt. eigenvalues -- 0.18412 0.21373 0.22619 0.24287 0.25782 Alpha virt. eigenvalues -- 0.28326 0.30414 0.37580 0.42403 0.42496 Alpha virt. eigenvalues -- 0.42667 0.44632 0.48681 0.50098 0.58001 Alpha virt. eigenvalues -- 0.60580 0.67843 0.85431 0.86742 0.88823 Alpha virt. eigenvalues -- 0.91562 0.96677 1.00669 1.02776 1.03795 Alpha virt. eigenvalues -- 1.06520 1.17438 1.21798 1.39180 Beta occ. eigenvalues -- -14.64323 -10.48237 -10.48116 -10.43475 -10.43455 Beta occ. eigenvalues -- -10.43329 -1.21158 -1.02264 -1.01747 -0.87447 Beta occ. eigenvalues -- -0.84573 -0.75413 -0.72198 -0.68714 -0.66731 Beta occ. eigenvalues -- -0.64786 -0.61602 -0.59884 -0.57321 -0.55633 Beta occ. eigenvalues -- -0.51455 -0.49459 Beta virt. eigenvalues -- -0.39148 -0.25730 -0.24364 -0.09559 -0.05194 Beta virt. eigenvalues -- -0.03547 -0.03085 -0.02907 -0.01977 -0.00902 Beta virt. eigenvalues -- -0.00406 0.02041 0.04459 0.08019 0.09413 Beta virt. eigenvalues -- 0.09544 0.10630 0.15829 0.16622 0.16701 Beta virt. eigenvalues -- 0.17618 0.19151 0.21800 0.22661 0.25375 Beta virt. eigenvalues -- 0.25860 0.29887 0.31336 0.37778 0.42711 Beta virt. eigenvalues -- 0.42786 0.43871 0.45103 0.49582 0.52066 Beta virt. eigenvalues -- 0.58113 0.61789 0.68655 0.85636 0.86802 Beta virt. eigenvalues -- 0.88943 0.91725 0.97035 1.01092 1.03365 Beta virt. eigenvalues -- 1.04301 1.06594 1.17860 1.23039 1.40425 Alpha Molecular Orbital Coefficients 18 19 20 21 22 O O O O O EIGENVALUES -- -0.60242 -0.58069 -0.55749 -0.53645 -0.52108 1 1 C 1S -0.01680 -0.00337 -0.00021 -0.00557 -0.00001 2 2S 0.03630 0.00730 -0.00102 0.01847 0.00004 3 3S 0.07118 0.00163 -0.00220 -0.00448 0.00010 4 4PX -0.14106 0.02417 -0.02083 0.02366 -0.00051 5 4PY 0.00779 0.00122 -0.00286 -0.00571 -0.01093 6 4PZ 0.00158 0.12924 -0.04978 -0.23733 -0.00033 7 5PX 0.00986 0.00817 0.00504 -0.00591 -0.00005 8 5PY -0.00055 -0.00062 -0.00078 0.00001 -0.00020 9 5PZ -0.00606 -0.01075 -0.01024 -0.01614 0.00001 10 2 C 1S -0.00139 0.00418 0.00151 0.00894 0.00003 11 2S 0.00293 -0.01390 -0.00725 -0.02554 -0.00008 12 3S 0.00002 0.00731 0.01722 -0.02797 -0.00006 13 4PX 0.38116 -0.02268 0.01978 0.00627 0.01707 14 4PY -0.01999 -0.00167 -0.00180 0.00433 0.33221 15 4PZ -0.03631 -0.12635 0.05910 0.25701 -0.00613 16 5PX 0.04408 0.00530 -0.00150 0.01004 0.00550 17 5PY -0.00196 -0.00090 -0.00071 -0.00001 0.10552 18 5PZ 0.00927 -0.02477 0.01175 0.03005 -0.00195 19 3 C 1S -0.00014 -0.00176 0.00261 0.00186 -0.00001 20 2S 0.00042 0.00191 -0.00785 -0.00646 0.00000 21 3S 0.00011 0.00914 -0.01326 -0.02917 -0.00008 22 4PX -0.35332 0.01630 -0.03456 -0.00806 0.02302 23 4PY 0.01892 0.00192 0.00083 -0.00404 0.44760 24 4PZ 0.03126 0.15130 -0.02191 -0.15774 -0.00954 25 5PX 0.00128 0.00049 0.01508 -0.00585 0.00674 26 5PY -0.00009 0.00032 -0.00033 -0.00069 0.12912 27 5PZ -0.00081 0.01940 0.00356 -0.02642 -0.00282 28 4 C 1S 0.00154 0.00431 -0.00127 0.00972 0.00007 29 2S -0.00289 -0.01408 -0.00168 -0.02712 -0.00020 30 3S -0.00288 0.00645 0.02759 -0.03154 -0.00020 31 4PX 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H 1S 0.00150 0.00012 0.00279 0.00039 0.00396 66 2S 0.00122 0.00077 0.00292 0.00034 0.00356 67 13 H 1S 0.00150 0.00013 0.00279 0.00039 0.00396 68 2S 0.00122 0.00081 0.00294 0.00034 0.00357 69 14 H 1S 0.00024 0.00016 0.00136 -0.00033 -0.00256 70 2S 0.00027 0.00005 0.00107 -0.00029 -0.00209 71 15 H 1S 0.00026 0.00012 0.00134 -0.00034 -0.00259 72 2S 0.00018 0.00026 0.00112 -0.00022 -0.00203 61 62 63 64 65 61 10 H 1S 0.10345 62 2S 0.05120 0.03783 63 11 H 1S -0.00998 -0.00001 0.10541 64 2S -0.00356 0.00394 0.05052 0.03866 65 12 H 1S 0.00040 0.00386 0.00022 0.00253 0.10656 66 2S 0.00035 0.00355 0.00083 0.00283 0.08779 67 13 H 1S 0.00040 0.00386 0.00021 0.00253 0.10656 68 2S 0.00034 0.00352 0.00081 0.00276 0.08786 69 14 H 1S 0.00008 0.00614 -0.00314 0.01627 -0.00080 70 2S -0.00003 0.00521 -0.00257 0.01375 0.00038 71 15 H 1S 0.00006 0.00620 -0.00307 0.01631 -0.00073 72 2S 0.00025 0.00498 -0.00259 0.01383 -0.00120 66 67 68 69 70 66 2S 0.07242 67 13 H 1S 0.08777 0.10657 68 2S 0.07240 0.08789 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0.00014 0.00387 0.05065 18 5PZ -0.01801 0.02274 0.02487 0.01689 -0.00144 19 3 C 1S -0.00183 0.00289 0.01083 0.00358 0.00000 20 2S 0.00299 -0.00665 -0.01883 -0.00850 -0.00003 21 3S 0.01026 -0.01432 -0.01677 -0.02100 0.00052 22 4PX -0.00544 0.01562 -0.02264 0.01203 0.00070 23 4PY 0.00011 -0.00040 0.00227 0.00022 0.01422 24 4PZ -0.00877 0.02134 0.05327 0.00727 -0.00010 25 5PX -0.01705 0.02597 0.02091 0.01999 -0.00009 26 5PY 0.00101 -0.00155 -0.00120 -0.00091 0.00107 27 5PZ 0.00659 -0.00998 -0.00671 0.00284 -0.00052 28 4 C 1S -0.00146 0.00196 0.01293 0.00382 -0.00007 29 2S 0.00189 -0.00403 -0.01821 -0.00906 0.00019 30 3S 0.01366 -0.02519 -0.03832 -0.03459 0.00109 31 4PX -0.00402 0.00850 0.05345 0.00777 -0.00545 32 4PY 0.00026 -0.00053 -0.00334 -0.00587 -0.10789 33 4PZ 0.00209 -0.00317 -0.02769 0.00544 0.00223 34 5PX -0.00057 0.00252 -0.00784 -0.03092 -0.00002 35 5PY 0.00018 -0.00034 0.00020 -0.00069 -0.04040 36 5PZ 0.00665 -0.00939 -0.00816 -0.00736 0.00092 37 5 C 1S -0.00203 0.00354 0.01030 0.01162 -0.00070 38 2S 0.00354 -0.00864 -0.01773 -0.02891 0.00171 39 3S 0.01050 -0.01775 -0.03495 -0.07747 0.00456 40 4PX -0.01241 0.03075 0.08232 0.06332 -0.00779 41 4PY 0.00056 -0.00142 -0.00385 -0.00688 -0.07737 42 4PZ -0.00331 0.00633 0.02006 0.01431 0.00035 43 5PX -0.00514 0.00636 0.02403 0.03428 -0.00431 44 5PY 0.00029 -0.00029 -0.00092 -0.00304 -0.04125 45 5PZ 0.00193 0.00143 0.01475 0.03979 -0.00173 46 6 N 1S 0.00895 -0.01675 0.00096 -0.04106 0.00277 47 2S -0.01661 0.03095 -0.00101 0.09105 -0.00620 48 3S -0.01181 0.01858 -0.00389 0.07015 -0.00475 49 4PX 0.03856 -0.08228 -0.12570 -0.16678 0.01933 50 4PY -0.00231 0.00490 0.00689 0.01885 0.16434 51 4PZ -0.01556 0.03098 0.02619 0.08767 -0.00680 52 5PX -0.00443 0.01106 0.03281 0.04505 0.00016 53 5PY 0.00011 -0.00033 -0.00155 0.00078 0.06051 54 5PZ -0.00552 0.01027 0.00801 -0.00101 -0.00068 55 7 H 1S -0.00489 0.01213 0.02080 0.00415 0.00009 56 2S -0.00785 0.01666 0.02311 0.00459 0.00037 57 8 H 1S -0.03485 0.07551 0.05156 -0.13499 0.00553 58 2S 0.00125 0.00207 -0.00457 -0.07375 0.00309 59 9 H 1S 0.00744 -0.01857 -0.02878 0.00566 -0.00053 60 2S 0.00887 -0.01783 -0.02930 -0.00583 -0.00001 61 10 H 1S 0.00038 -0.00084 0.00703 -0.00192 0.00028 62 2S -0.00098 0.00065 0.01390 0.01701 -0.00081 63 11 H 1S -0.00296 0.00768 0.01754 0.01815 -0.00092 64 2S 0.00059 0.00484 0.01205 0.03187 -0.00164 65 12 H 1S 0.00145 -0.00315 -0.00867 -0.00018 0.00084 66 2S 0.00096 -0.00233 -0.00684 -0.00009 0.00089 67 13 H 1S 0.00145 -0.00314 -0.00866 -0.00025 -0.00038 68 2S 0.00094 -0.00231 -0.00681 -0.00019 -0.00052 69 14 H 1S 0.00008 -0.00089 0.00016 -0.00166 0.00042 70 2S 0.00007 -0.00072 0.00015 -0.00101 0.00112 71 15 H 1S 0.00004 -0.00084 0.00026 -0.00142 0.00020 72 2S 0.00024 -0.00092 -0.00020 -0.00263 -0.00052 6 7 8 9 10 6 4PZ 0.27359 7 5PX -0.01299 0.02316 8 5PY 0.00020 -0.00016 0.02362 9 5PZ 0.05458 -0.01063 0.00053 0.02409 10 2 C 1S -0.04295 -0.00081 0.00008 0.00173 1.03904 11 2S 0.08606 0.00839 -0.00040 0.00137 -0.07526 12 3S 0.04306 0.01293 -0.00079 -0.00784 -0.08723 13 4PX -0.01773 0.02577 0.00090 -0.02094 0.00277 14 4PY -0.00635 0.00213 0.05164 -0.00076 -0.00030 15 4PZ -0.18535 0.03635 -0.00365 -0.03576 -0.00728 16 5PX 0.03043 -0.01556 0.00186 0.01377 0.00576 17 5PY -0.00210 0.00164 0.01578 -0.00098 -0.00058 18 5PZ 0.02343 0.00077 -0.00030 0.00323 -0.01396 19 3 C 1S 0.00928 -0.00354 0.00030 0.00556 0.00938 20 2S -0.02295 0.00518 -0.00044 -0.00869 -0.01893 21 3S -0.02861 0.00454 -0.00042 -0.00897 -0.00335 22 4PX 0.02811 -0.03885 0.00242 0.02262 0.04357 23 4PY -0.00109 0.00185 -0.00052 -0.00066 -0.00178 24 4PZ 0.02817 -0.00572 0.00078 0.02312 0.02296 25 5PX 0.04291 -0.00330 0.00030 0.00786 -0.01956 26 5PY -0.00261 0.00018 -0.00072 -0.00038 0.00108 27 5PZ -0.01904 0.00172 -0.00004 0.00056 0.00362 28 4 C 1S 0.00678 0.00144 0.00011 0.00907 -0.00201 29 2S -0.01541 -0.00513 -0.00003 -0.01470 0.00357 30 3S -0.03608 -0.00494 0.00001 -0.01368 0.00653 31 4PX 0.02496 0.01363 -0.00297 0.00013 -0.00992 32 4PY 0.00131 -0.00344 -0.04388 0.00138 0.00048 33 4PZ 0.01786 -0.02019 0.00227 0.01895 -0.00134 34 5PX 0.02737 -0.01252 0.00000 0.01009 -0.00148 35 5PY -0.00075 -0.00025 -0.01529 -0.00011 0.00037 36 5PZ -0.01122 -0.00301 0.00046 0.00174 0.01459 37 5 C 1S -0.00539 0.00539 -0.00025 0.00101 -0.00146 38 2S 0.01150 -0.00597 0.00036 0.00237 0.00191 39 3S 0.03425 -0.02194 0.00140 0.01930 0.01300 40 4PX -0.02875 0.02988 -0.00465 -0.04869 -0.00266 41 4PY 0.00254 -0.00341 -0.04126 0.00307 0.00029 42 4PZ -0.02265 0.01638 -0.00039 -0.01976 0.00734 43 5PX -0.02551 0.01396 -0.00180 -0.01341 0.00009 44 5PY 0.00160 -0.00136 -0.01678 0.00091 0.00018 45 5PZ -0.02353 0.01000 -0.00032 -0.00569 0.00916 46 6 N 1S 0.03200 0.00748 -0.00049 -0.00478 -0.00218 47 2S -0.07295 -0.00758 0.00064 0.01186 0.00578 48 3S -0.05411 -0.00469 0.00046 0.00937 0.00126 49 4PX 0.11427 -0.03812 0.00483 0.06007 -0.00638 50 4PY -0.00825 0.00361 0.03200 -0.00325 0.00036 51 4PZ 0.05347 0.00148 -0.00038 0.01773 0.00098 52 5PX -0.03187 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-0.00017 0.00500 0.00000 66 67 68 69 70 66 2S 0.14234 67 13 H 1S 0.08802 0.20682 68 2S 0.11913 0.11726 0.14262 69 14 H 1S 0.00000 0.00000 0.00000 0.20652 70 2S 0.00001 0.00000 0.00001 0.11851 0.14581 71 15 H 1S 0.00000 0.00000 0.00000 0.09203 0.08938 72 2S 0.00000 0.00000 0.00000 0.08991 0.12304 71 72 71 15 H 1S 0.20690 72 2S 0.11944 0.14785 Gross orbital populations: TOTAL ALPHA BETA SPIN 1 1 C 1S 1.99806 0.99903 0.99903 0.00000 2 2S 0.77104 0.38422 0.38681 -0.00259 3 3S 0.50037 0.24412 0.25626 -0.01214 4 4PX 0.91304 0.44976 0.46328 -0.01352 5 4PY 0.75566 0.36367 0.39198 -0.02831 6 4PZ 0.91906 0.47008 0.44899 0.02109 7 5PX 0.08290 0.03921 0.04369 -0.00448 8 5PY 0.17403 0.08299 0.09104 -0.00805 9 5PZ 0.07441 0.03324 0.04117 -0.00792 10 2 C 1S 1.99816 0.99908 0.99908 0.00001 11 2S 0.76167 0.38430 0.37737 0.00694 12 3S 0.52577 0.26368 0.26209 0.00159 13 4PX 0.97878 0.49034 0.48844 0.00191 14 4PY 0.73491 0.37609 0.35881 0.01728 15 4PZ 0.88484 0.46956 0.41528 0.05429 16 5PX 0.05829 0.02803 0.03026 -0.00224 17 5PY 0.21387 0.10934 0.10453 0.00481 18 5PZ -0.03292 -0.01487 -0.01805 0.00319 19 3 C 1S 1.99816 0.99908 0.99908 0.00000 20 2S 0.76448 0.38110 0.38339 -0.00229 21 3S 0.50232 0.24896 0.25336 -0.00440 22 4PX 0.91448 0.45523 0.45925 -0.00403 23 4PY 0.68130 0.32779 0.35352 -0.02573 24 4PZ 0.99245 0.49537 0.49708 -0.00171 25 5PX -0.07836 -0.04049 -0.03787 -0.00263 26 5PY 0.19122 0.09177 0.09946 -0.00769 27 5PZ 0.13447 0.06680 0.06767 -0.00087 28 4 C 1S 1.99816 0.99908 0.99908 0.00001 29 2S 0.76168 0.38437 0.37730 0.00707 30 3S 0.52587 0.26375 0.26212 0.00163 31 4PX 0.98825 0.49556 0.49269 0.00288 32 4PY 0.73485 0.37613 0.35872 0.01741 33 4PZ 0.87533 0.46473 0.41060 0.05414 34 5PX 0.09487 0.04648 0.04839 -0.00190 35 5PY 0.21398 0.10940 0.10458 0.00483 36 5PZ -0.06742 -0.03218 -0.03525 0.00307 37 5 C 1S 1.99807 0.99903 0.99904 0.00000 38 2S 0.77160 0.38458 0.38702 -0.00244 39 3S 0.49855 0.24315 0.25539 -0.01224 40 4PX 0.88225 0.43576 0.44649 -0.01073 41 4PY 0.75276 0.36219 0.39058 -0.02839 42 4PZ 0.95208 0.48532 0.46676 0.01856 43 5PX 0.07025 0.03275 0.03750 -0.00475 44 5PY 0.17320 0.08256 0.09064 -0.00808 45 5PZ 0.08410 0.03819 0.04591 -0.00771 46 6 N 1S 1.99873 0.99936 0.99937 0.00000 47 2S 0.88098 0.46798 0.41300 0.05498 48 3S 0.64417 0.34880 0.29536 0.05344 49 4PX 1.03840 0.53009 0.50831 0.02178 50 4PY 1.03397 0.54586 0.48811 0.05775 51 4PZ 0.86862 0.71897 0.14965 0.56933 52 5PX -0.11626 -0.05572 -0.06055 0.00483 53 5PY 0.33938 0.17184 0.16753 0.00431 54 5PZ 0.19608 0.14027 0.05581 0.08446 55 7 H 1S 0.50847 0.25702 0.25146 0.00556 56 2S 0.19446 0.09908 0.09538 0.00370 57 8 H 1S 0.49828 0.25873 0.23955 0.01919 58 2S 0.17195 0.09365 0.07830 0.01535 59 9 H 1S 0.50614 0.25613 0.25000 0.00613 60 2S 0.19501 0.10048 0.09452 0.00596 61 10 H 1S 0.50620 0.25613 0.25007 0.00606 62 2S 0.19534 0.10055 0.09478 0.00577 63 11 H 1S 0.49562 0.25762 0.23800 0.01962 64 2S 0.18565 0.10017 0.08548 0.01469 65 12 H 1S 0.50585 0.25905 0.24680 0.01225 66 2S 0.47159 0.23723 0.23436 0.00287 67 13 H 1S 0.50587 0.25907 0.24680 0.01227 68 2S 0.47208 0.23749 0.23460 0.00289 69 14 H 1S 0.50841 0.25444 0.25397 0.00047 70 2S 0.48067 0.24035 0.24032 0.00003 71 15 H 1S 0.50922 0.25484 0.25438 0.00046 72 2S 0.48422 0.24213 0.24208 0.00005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284357 0.441481 -0.069023 -0.028747 -0.181748 0.436336 2 C 0.441481 4.984563 0.510753 -0.036803 -0.029072 -0.032954 3 C -0.069023 0.510753 4.946600 0.510459 -0.068031 -0.036683 4 C -0.028747 -0.036803 0.510459 4.990468 0.431149 -0.029581 5 C -0.181748 -0.029072 -0.068031 0.431149 5.308897 0.429270 6 N 0.436336 -0.032954 -0.036683 -0.029581 0.429270 6.134351 7 H 0.004473 -0.023912 0.330153 -0.023820 0.004440 0.000162 8 H 0.313991 -0.020665 0.003054 -0.000595 0.003955 -0.014306 9 H -0.023033 0.327588 -0.014804 0.002576 0.001259 0.003122 10 H 0.001227 0.002649 -0.015010 0.327819 -0.024386 0.003277 11 H 0.004155 -0.000667 0.003083 -0.018580 0.304874 -0.013020 12 H 0.002533 0.000206 -0.000015 0.000198 0.002443 0.001964 13 H 0.002566 0.000207 -0.000015 0.000194 0.002413 0.001963 14 H 0.000008 -0.000001 0.000003 0.000362 -0.001237 0.000092 15 H 0.000005 -0.000001 0.000007 0.000461 -0.001372 0.000074 7 8 9 10 11 12 1 C 0.004473 0.313991 -0.023033 0.001227 0.004155 0.002533 2 C -0.023912 -0.020665 0.327588 0.002649 -0.000667 0.000206 3 C 0.330153 0.003054 -0.014804 -0.015010 0.003083 -0.000015 4 C -0.023820 -0.000595 0.002576 0.327819 -0.018580 0.000198 5 C 0.004440 0.003955 0.001259 -0.024386 0.304874 0.002443 6 N 0.000162 -0.014306 0.003122 0.003277 -0.013020 0.001964 7 H 0.415006 -0.000038 -0.001750 -0.001735 -0.000039 0.000000 8 H -0.000038 0.385448 -0.000504 0.000002 -0.000072 -0.000019 9 H -0.001750 -0.000504 0.406753 -0.000067 0.000002 0.000000 10 H -0.001735 0.000002 -0.000067 0.407964 -0.000283 0.000000 11 H -0.000039 -0.000072 0.000002 -0.000283 0.389564 -0.000025 12 H 0.000000 -0.000019 0.000000 0.000000 -0.000025 0.583444 13 H 0.000000 -0.000019 0.000000 0.000000 -0.000029 0.386706 14 H 0.000000 0.000000 0.000000 0.000026 0.006079 0.000012 15 H 0.000000 0.000000 0.000000 0.000052 0.006231 0.000000 13 14 15 1 C 0.002566 0.000008 0.000005 2 C 0.000207 -0.000001 -0.000001 3 C -0.000015 0.000003 0.000007 4 C 0.000194 0.000362 0.000461 5 C 0.002413 -0.001237 -0.001372 6 N 0.001963 0.000092 0.000074 7 H 0.000000 0.000000 0.000000 8 H -0.000019 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000026 0.000052 11 H -0.000029 0.006079 0.006231 12 H 0.386706 0.000012 0.000000 13 H 0.583960 0.000009 -0.000001 14 H 0.000009 0.589359 0.394359 15 H -0.000001 0.394359 0.593617 Mulliken atomic charges: 1 1 C -0.188582 2 C -0.123372 3 C -0.100533 4 C -0.125560 5 C -0.182856 6 N 0.115933 7 H 0.297061 8 H 0.329768 9 H 0.298858 10 H 0.298463 11 H 0.318726 12 H 0.022552 13 H 0.022045 14 H 0.010929 15 H 0.006567 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.141186 2 C 0.175486 3 C 0.196528 4 C 0.172903 5 C 0.153367 6 N 0.160530 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.062673 0.023494 0.004582 -0.000537 0.008002 -0.040207 2 C 0.023494 0.099428 -0.009391 0.003791 -0.000678 -0.015039 3 C 0.004582 -0.009391 -0.046788 -0.009362 0.004581 0.001670 4 C -0.000537 0.003791 -0.009362 0.101885 0.022521 -0.015344 5 C 0.008002 -0.000678 0.004581 0.022521 -0.061416 -0.041132 6 N -0.040207 -0.015039 0.001670 -0.015344 -0.041132 0.991282 7 H -0.000306 -0.001719 0.006897 -0.001727 -0.000322 -0.000453 8 H 0.012521 -0.008612 0.000229 -0.000194 -0.000176 -0.007642 9 H -0.000388 -0.003358 -0.000981 0.000128 -0.000012 0.001205 10 H -0.000024 0.000141 -0.001008 -0.003242 -0.000227 0.001183 11 H -0.000214 -0.000170 0.000213 -0.008742 0.013278 -0.007612 12 H -0.000092 -0.000061 0.000006 -0.000063 -0.000083 -0.008538 13 H -0.000091 -0.000061 0.000006 -0.000062 -0.000084 -0.008533 14 H 0.000001 0.000000 0.000000 0.000024 -0.000018 0.000021 15 H 0.000001 0.000000 0.000000 0.000038 -0.000024 0.000015 7 8 9 10 11 12 1 C -0.000306 0.012521 -0.000388 -0.000024 -0.000214 -0.000092 2 C -0.001719 -0.008612 -0.003358 0.000141 -0.000170 -0.000061 3 C 0.006897 0.000229 -0.000981 -0.001008 0.000213 0.000006 4 C -0.001727 -0.000194 0.000128 -0.003242 -0.008742 -0.000063 5 C -0.000322 -0.000176 -0.000012 -0.000227 0.013278 -0.000083 6 N -0.000453 -0.007642 0.001205 0.001183 -0.007612 -0.008538 7 H 0.008045 -0.000011 -0.000570 -0.000562 -0.000011 0.000000 8 H -0.000011 0.036798 0.001121 0.000002 0.000029 0.000231 9 H -0.000570 0.001121 0.014926 0.000012 0.000002 0.000000 10 H -0.000562 0.000002 0.000012 0.014471 0.001090 0.000000 11 H -0.000011 0.000029 0.000002 0.001090 0.036601 0.000227 12 H 0.000000 0.000231 0.000000 0.000000 0.000227 0.014401 13 H 0.000000 0.000236 0.000000 0.000000 0.000221 0.009095 14 H 0.000000 0.000000 0.000000 -0.000002 -0.000290 -0.000003 15 H 0.000000 0.000000 0.000000 -0.000005 -0.000313 -0.000002 13 14 15 1 C -0.000091 0.000001 0.000001 2 C -0.000061 0.000000 0.000000 3 C 0.000006 0.000000 0.000000 4 C -0.000062 0.000024 0.000038 5 C -0.000084 -0.000018 -0.000024 6 N -0.008533 0.000021 0.000015 7 H 0.000000 0.000000 0.000000 8 H 0.000236 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000002 -0.000005 11 H 0.000221 -0.000290 -0.000313 12 H 0.009095 -0.000003 -0.000002 13 H 0.014435 -0.000003 -0.000001 14 H -0.000003 0.000472 0.000297 15 H -0.000001 0.000297 0.000507 Mulliken atomic spin densities: 1 1 C -0.055931 2 C 0.087765 3 C -0.049346 4 C 0.089116 5 C -0.055789 6 N 0.850876 7 H 0.009263 8 H 0.034533 9 H 0.012085 10 H 0.011830 11 H 0.034310 12 H 0.015119 13 H 0.015159 14 H 0.000498 15 H 0.000513 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.018138 2 C -0.002875 3 C 0.079397 4 C -0.002541 5 C -0.035231 6 N 0.198240 7 H 0.142164 8 H 0.198039 9 H 0.132077 10 H 0.130619 11 H 0.233381 12 H -0.020597 13 H -0.020812 14 H -0.004348 15 H -0.009376 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.179901 2 C 0.129202 3 C 0.221561 4 C 0.128078 5 C 0.184427 6 N 0.156831 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 984.5644 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9637 Y= -0.0108 Z= 0.9183 Tot= 6.0339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2134 YY= -38.5674 ZZ= -22.4511 XY= -0.7749 XZ= 0.3760 YZ= 0.4807 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5306 YY= -13.8234 ZZ= 2.2929 XY= -0.7749 XZ= 0.3760 YZ= 0.4807 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -82.6268 YYY= 0.0407 ZZZ= 3.6312 XYY= -52.7843 XXY= -1.0660 XXZ= -2.7544 XZZ= -31.7181 YZZ= -0.6374 YYZ= -5.6450 XYZ= 0.6964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.7097 YYYY= -42.0352 ZZZZ= -382.6589 XXXY= 4.3298 XXXZ= 30.8508 YYYX= 5.5847 YYYZ= -2.5299 ZZZX= 47.5593 ZZZY= 2.7831 XXYY= -152.3816 XXZZ= -161.9511 YYZZ= -85.0444 XXYZ= 1.4114 YYXZ= 8.0067 ZZXY= -3.4078 N-N= 2.279243457841D+02 E-N=-1.025451770098D+03 KE= 2.487085109609D+02 Orbital energies and kinetic energies (alpha): 1 2 18 O -0.60242 1.37669 19 O -0.58069 0.72549 20 O -0.55749 0.63465 21 O -0.53645 1.69553 22 O -0.52108 1.25967 23 O -0.49415 1.19021 24 V -0.26484 1.62577 25 V -0.24363 1.44392 26 V -0.09918 1.73292 27 V -0.05788 1.51539 28 V -0.03754 1.19308 Orbital energies and kinetic energies (beta): 1 2 18 O -0.59884 1.37663 19 O -0.57321 0.64097 20 O -0.55633 0.60158 21 O -0.51455 1.26759 22 O -0.49459 1.19244 23 V -0.39148 1.86461 24 V -0.25730 1.64327 25 V -0.24364 1.44070 26 V -0.09559 1.75449 27 V -0.05194 1.46058 28 V -0.03547 1.16857 Total kinetic energy from orbitals= 2.487085109609D+02 Exact polarizability: 68.359 -0.561 29.643 -0.188 2.957 74.689 Approx polarizability: 117.437 -2.101 38.273 0.336 4.679 119.181 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01553 -17.45790 -6.22941 -5.82333 2 C(13) 0.03240 36.42324 12.99672 12.14949 3 C(13) -0.01292 -14.52387 -5.18248 -4.84464 4 C(13) 0.03311 37.22404 13.28246 12.41660 5 C(13) -0.01458 -16.39430 -5.84989 -5.46855 6 N(14) 0.45727 147.74733 52.71992 49.28320 7 H(1) 0.00488 21.81265 7.78329 7.27592 8 H(1) 0.01664 74.39649 26.54651 24.81600 9 H(1) 0.00553 24.71525 8.81902 8.24412 10 H(1) 0.00547 24.43727 8.71983 8.15140 11 H(1) 0.01704 76.14965 27.17209 25.40079 12 H(1) 0.01049 46.87510 16.72620 15.63585 13 H(1) 0.01050 46.95589 16.75503 15.66280 14 H(1) 0.00040 1.78962 0.63858 0.59695 15 H(1) 0.00040 1.77019 0.63165 0.59047 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.016366 -0.110952 0.094586 2 Atom -0.068824 -0.034429 0.103253 3 Atom 0.017496 -0.050967 0.033471 4 Atom -0.062578 -0.035052 0.097630 5 Atom 0.038538 -0.111528 0.072990 6 Atom -0.973220 -0.775864 1.749085 7 Atom 0.000581 -0.003255 0.002675 8 Atom 0.026932 -0.013969 -0.012962 9 Atom 0.007521 -0.008180 0.000660 10 Atom 0.010411 -0.008282 -0.002130 11 Atom 0.027911 -0.014087 -0.013825 12 Atom -0.012983 0.000235 0.012748 13 Atom -0.012874 0.000361 0.012513 14 Atom 0.002707 -0.001962 -0.000745 15 Atom 0.002936 -0.001806 -0.001130 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007917 -0.066386 0.007728 2 Atom 0.001636 -0.006321 0.003521 3 Atom -0.003510 0.001293 0.001577 4 Atom 0.002121 0.034910 0.000837 5 Atom -0.005983 0.074554 0.000127 6 Atom 0.014643 0.233787 0.037069 7 Atom -0.000193 0.000178 0.000124 8 Atom -0.002221 -0.005652 0.000309 9 Atom -0.000979 -0.008965 0.000644 10 Atom -0.000808 0.007393 -0.000254 11 Atom -0.002124 -0.001513 0.000078 12 Atom 0.000697 0.002099 -0.003414 13 Atom 0.001330 0.002590 0.003485 14 Atom -0.000147 -0.002192 0.000331 15 Atom 0.000683 -0.001691 -0.000022 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1115 -14.965 -5.340 -4.992 0.0509 0.9985 -0.0210 1 C(13) Bbb -0.0215 -2.881 -1.028 -0.961 0.8666 -0.0337 0.4979 Bcc 0.1330 17.846 6.368 5.953 -0.4965 0.0436 0.8670 Baa -0.0691 -9.279 -3.311 -3.095 0.9980 -0.0508 0.0376 2 C(13) Bbb -0.0344 -4.620 -1.648 -1.541 0.0517 0.9984 -0.0232 Bcc 0.1036 13.898 4.959 4.636 -0.0364 0.0251 0.9990 Baa -0.0512 -6.868 -2.451 -2.291 0.0514 0.9985 -0.0194 3 C(13) Bbb 0.0176 2.359 0.842 0.787 0.9957 -0.0527 -0.0758 Bcc 0.0336 4.508 1.609 1.504 0.0767 0.0154 0.9969 Baa -0.0700 -9.388 -3.350 -3.131 0.9776 -0.0545 -0.2034 4 C(13) Bbb -0.0350 -4.691 -1.674 -1.565 0.0515 0.9985 -0.0199 Bcc 0.1049 14.079 5.024 4.696 0.2041 0.0089 0.9789 Baa -0.1118 -15.007 -5.355 -5.006 0.0501 0.9985 -0.0209 5 C(13) Bbb -0.0205 -2.752 -0.982 -0.918 0.7808 -0.0522 -0.6226 Bcc 0.1323 17.758 6.337 5.924 0.6227 -0.0149 0.7823 Baa -0.9938 -38.327 -13.676 -12.784 0.9951 -0.0526 -0.0841 6 N(14) Bbb -0.7758 -29.922 -10.677 -9.981 0.0511 0.9985 -0.0194 Bcc 1.7696 68.249 24.353 22.765 0.0850 0.0150 0.9963 Baa -0.0033 -1.744 -0.622 -0.582 0.0511 0.9984 -0.0224 7 H(1) Bbb 0.0006 0.308 0.110 0.103 0.9953 -0.0528 -0.0812 Bcc 0.0027 1.436 0.512 0.479 0.0822 0.0181 0.9964 Baa -0.0141 -7.518 -2.682 -2.508 0.0528 0.9986 -0.0091 8 H(1) Bbb -0.0137 -7.335 -2.617 -2.447 0.1377 0.0017 0.9905 Bcc 0.0278 14.853 5.300 4.954 0.9891 -0.0536 -0.1374 Baa -0.0082 -4.398 -1.569 -1.467 0.0489 0.9985 -0.0229 9 H(1) Bbb -0.0055 -2.939 -1.049 -0.980 0.5664 -0.0088 0.8241 Bcc 0.0138 7.337 2.618 2.447 0.8227 -0.0533 -0.5660 Baa -0.0083 -4.438 -1.584 -1.480 0.0509 0.9985 -0.0199 10 H(1) Bbb -0.0055 -2.961 -1.056 -0.988 -0.4183 0.0394 0.9074 Bcc 0.0139 7.399 2.640 2.468 0.9069 -0.0379 0.4197 Baa -0.0142 -7.573 -2.702 -2.526 0.0502 0.9987 -0.0039 11 H(1) Bbb -0.0139 -7.405 -2.642 -2.470 0.0363 0.0021 0.9993 Bcc 0.0281 14.979 5.345 4.996 0.9981 -0.0503 -0.0361 Baa -0.0132 -7.056 -2.518 -2.354 0.9932 -0.0743 -0.0900 12 H(1) Bbb -0.0005 -0.279 -0.100 -0.093 0.0936 0.9677 0.2341 Bcc 0.0137 7.336 2.618 2.447 0.0697 -0.2409 0.9680 Baa -0.0132 -7.047 -2.515 -2.351 0.9932 -0.0742 -0.0900 13 H(1) Bbb -0.0005 -0.287 -0.102 -0.096 0.0478 0.9626 -0.2665 Bcc 0.0137 7.334 2.617 2.446 0.1064 0.2604 0.9596 Baa -0.0021 -1.142 -0.407 -0.381 -0.2168 0.8170 -0.5344 14 H(1) Bbb -0.0016 -0.877 -0.313 -0.293 0.3836 0.5747 0.7229 Bcc 0.0038 2.019 0.720 0.673 0.8977 -0.0483 -0.4380 Baa -0.0020 -1.085 -0.387 -0.362 -0.2865 0.8074 -0.5158 15 H(1) Bbb -0.0016 -0.849 -0.303 -0.283 0.2077 0.5779 0.7892 Bcc 0.0036 1.934 0.690 0.645 0.9353 0.1190 -0.3332 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jun 5 23:07:23 2008, MaxMem= 62914560 cpu: 1.1 (Enter /usr/local/gaussian/g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1177 LenP2D= 7879. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 Leave Link 701 at Thu Jun 5 23:07:25 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jun 5 23:07:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 23:09:15 2008, MaxMem= 62914560 cpu: 214.9 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34628404D+00-4.26751758D-03 3.61273016D-01 Polarizability= 6.83587580D+01-5.61389474D-01 2.96433485D+01 -1.87899757D-01 2.95733963D+00 7.46891590D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086829 -0.000016718 0.000108800 2 6 0.000014104 -0.000007169 -0.000041012 3 6 0.000019943 -0.000029363 0.000004522 4 6 -0.000035119 0.000019848 0.000013129 5 6 0.000012620 -0.000083502 -0.000029946 6 7 0.000059922 0.000052310 -0.000012016 7 1 -0.000003407 0.000002888 0.000000479 8 1 0.000018391 -0.000000492 -0.000023397 9 1 0.000000524 -0.000002297 0.000005375 10 1 0.000005560 -0.000000952 -0.000007650 11 1 -0.000010111 0.000119458 -0.000013793 12 1 -0.000010718 0.000043827 -0.000008698 13 1 0.000000747 -0.000046133 -0.000002847 14 1 0.000002916 -0.000080622 0.000034164 15 1 0.000011457 0.000028917 -0.000027110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119458 RMS 0.000038984 Leave Link 716 at Thu Jun 5 23:09:16 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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 Thu Jun 5 23:09:18 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9243457841 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 23:09:20 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 23:09:22 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 228.1488992844 hartrees. Leave Link 303 at Thu Jun 5 23:09:23 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 23:09:24 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.259913252422 DIIS: error= 1.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.259913252422 IErMin= 1 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.58D-04 MaxDP=4.38D-03 OVMax= 1.29D-02 Cycle 2 Pass 1 IDiag 1: E= -250.259890562593 Delta-E= 0.000022689829 Rises=F Damp=F DIIS: error= 1.73D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -250.259913252422 IErMin= 1 ErrMin= 1.21D-03 ErrMax= 1.73D-03 EMaxC= 1.00D-01 BMatC= 4.03D-04 BMatP= 1.74D-04 IDIUse=3 WtCom= 1.94D-01 WtEn= 8.06D-01 Coeff-Com: 0.626D+00 0.374D+00 Coeff-En: 0.549D+00 0.451D+00 Coeff: 0.564D+00 0.436D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.27D-04 MaxDP=3.68D-03 DE= 2.27D-05 OVMax= 8.12D-03 Cycle 3 Pass 1 IDiag 1: E= -250.260019510600 Delta-E= -0.000128948006 Rises=F Damp=F DIIS: error= 4.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.260019510600 IErMin= 3 ErrMin= 4.98D-04 ErrMax= 4.98D-04 EMaxC= 1.00D-01 BMatC= 5.44D-05 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03 Coeff-Com: 0.147D+00 0.262D+00 0.591D+00 Coeff-En: 0.000D+00 0.103D+00 0.897D+00 Coeff: 0.146D+00 0.262D+00 0.592D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.29D-05 MaxDP=8.79D-04 DE=-1.29D-04 OVMax= 1.69D-03 Cycle 4 Pass 1 IDiag 1: E= -250.260035153574 Delta-E= -0.000015642974 Rises=F Damp=F DIIS: error= 1.40D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.260035153574 IErMin= 4 ErrMin= 1.40D-05 ErrMax= 1.40D-05 EMaxC= 1.00D-01 BMatC= 4.65D-08 BMatP= 5.44D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-04 0.727D-02 0.347D-01 0.958D+00 Coeff: 0.465D-04 0.727D-02 0.347D-01 0.958D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.79D-06 MaxDP=7.59D-05 DE=-1.56D-05 OVMax= 7.65D-05 Cycle 5 Pass 1 IDiag 1: E= -250.260035157679 Delta-E= -0.000000004105 Rises=F Damp=F DIIS: error= 2.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.260035157679 IErMin= 4 ErrMin= 1.40D-05 ErrMax= 2.10D-05 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 4.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.197D-02 0.690D-03 0.122D-01 0.584D+00 0.405D+00 Coeff: -0.197D-02 0.690D-03 0.122D-01 0.584D+00 0.405D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=5.20D-05 DE=-4.11D-09 OVMax= 5.27D-05 Cycle 6 Pass 1 IDiag 1: E= -250.260035170428 Delta-E= -0.000000012749 Rises=F Damp=F DIIS: error= 4.57D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.260035170428 IErMin= 6 ErrMin= 4.57D-06 ErrMax= 4.57D-06 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 4.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.781D-03-0.104D-02-0.137D-02 0.770D-01 0.182D+00 0.744D+00 Coeff: -0.781D-03-0.104D-02-0.137D-02 0.770D-01 0.182D+00 0.744D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.42D-07 MaxDP=1.14D-05 DE=-1.27D-08 OVMax= 1.86D-05 Cycle 7 Pass 1 IDiag 1: E= -250.260035171023 Delta-E= -0.000000000595 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.260035171023 IErMin= 7 ErrMin= 2.74D-06 ErrMax= 2.74D-06 EMaxC= 1.00D-01 BMatC= 8.01D-10 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-03-0.805D-03-0.226D-02-0.178D-01 0.671D-01 0.464D+00 Coeff-Com: 0.490D+00 Coeff: -0.274D-03-0.805D-03-0.226D-02-0.178D-01 0.671D-01 0.464D+00 Coeff: 0.490D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.55D-07 MaxDP=6.15D-06 DE=-5.95D-10 OVMax= 1.08D-05 Cycle 8 Pass 1 IDiag 1: E= -250.260035171291 Delta-E= -0.000000000268 Rises=F Damp=F DIIS: error= 6.47D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.260035171291 IErMin= 8 ErrMin= 6.47D-07 ErrMax= 6.47D-07 EMaxC= 1.00D-01 BMatC= 4.56D-11 BMatP= 8.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.781D-04-0.879D-04-0.241D-03-0.195D-01-0.169D-01-0.328D-01 Coeff-Com: 0.129D+00 0.940D+00 Coeff: 0.781D-04-0.879D-04-0.241D-03-0.195D-01-0.169D-01-0.328D-01 Coeff: 0.129D+00 0.940D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.07D-07 MaxDP=2.82D-06 DE=-2.68D-10 OVMax= 3.84D-06 Cycle 9 Pass 1 IDiag 1: E= -250.260035171322 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 1.53D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.260035171322 IErMin= 9 ErrMin= 1.53D-07 ErrMax= 1.53D-07 EMaxC= 1.00D-01 BMatC= 7.93D-12 BMatP= 4.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.741D-04 0.105D-03 0.331D-03-0.327D-02-0.176D-01-0.963D-01 Coeff-Com: -0.439D-01 0.331D+00 0.830D+00 Coeff: 0.741D-04 0.105D-03 0.331D-03-0.327D-02-0.176D-01-0.963D-01 Coeff: -0.439D-01 0.331D+00 0.830D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.05D-08 MaxDP=1.37D-06 DE=-3.12D-11 OVMax= 1.92D-06 Cycle 10 Pass 1 IDiag 1: E= -250.260035171327 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 8.29D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.260035171327 IErMin=10 ErrMin= 8.29D-08 ErrMax= 8.29D-08 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 7.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.123D-04 0.522D-04 0.117D-03 0.152D-02-0.281D-02-0.234D-01 Coeff-Com: -0.290D-01-0.271D-01 0.232D+00 0.848D+00 Coeff: 0.123D-04 0.522D-04 0.117D-03 0.152D-02-0.281D-02-0.234D-01 Coeff: -0.290D-01-0.271D-01 0.232D+00 0.848D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=6.24D-07 DE=-4.89D-12 OVMax= 7.93D-07 Cycle 11 Pass 1 IDiag 1: E= -250.260035171327 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.10D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -250.260035171327 IErMin=11 ErrMin= 6.10D-08 ErrMax= 6.10D-08 EMaxC= 1.00D-01 BMatC= 4.55D-13 BMatP= 1.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-05 0.661D-05-0.203D-04 0.134D-02 0.239D-02 0.972D-02 Coeff-Com: -0.422D-02-0.857D-01-0.763D-01 0.400D+00 0.753D+00 Coeff: -0.963D-05 0.661D-05-0.203D-04 0.134D-02 0.239D-02 0.972D-02 Coeff: -0.422D-02-0.857D-01-0.763D-01 0.400D+00 0.753D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=3.89D-07 DE= 1.71D-13 OVMax= 6.41D-07 Cycle 12 Pass 1 IDiag 1: E= -250.260035171330 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.20D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.260035171330 IErMin=12 ErrMin= 3.20D-08 ErrMax= 3.20D-08 EMaxC= 1.00D-01 BMatC= 1.01D-13 BMatP= 4.55D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.718D-05-0.109D-04-0.389D-04 0.122D-03 0.176D-02 0.104D-01 Coeff-Com: 0.662D-02-0.267D-01-0.965D-01-0.832D-01 0.309D+00 0.879D+00 Coeff: -0.718D-05-0.109D-04-0.389D-04 0.122D-03 0.176D-02 0.104D-01 Coeff: 0.662D-02-0.267D-01-0.965D-01-0.832D-01 0.309D+00 0.879D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.94D-09 MaxDP=2.13D-07 DE=-2.90D-12 OVMax= 3.17D-07 SCF Done: E(UB+HF-LYP) = -250.260035171 A.U. after 12 cycles Convg = 0.7945D-08 -V/T = 2.0062 S**2 = 0.7575 KE= 2.487084499165D+02 PE=-1.025671663798D+03 EE= 2.985542794253D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 23:09:48 2008, MaxMem= 62914560 cpu: 45.3 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 23 NBE= 22 NFC= 0 NFV= 0 NROrb= 72 NOA= 23 NOB= 22 NVA= 49 NVB= 50 Leave Link 801 at Thu Jun 5 23:09:50 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Thu Jun 5 23:09:51 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Jun 5 23:09:54 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914438. G2DrvN: will do 16 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 Thu Jun 5 23:11:08 2008, MaxMem= 62914560 cpu: 144.3 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 7712796. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.681566D+02 2 -0.567585D+00 0.296417D+02 3 -0.742078D-01 0.296354D+01 0.747686D+02 Isotropic polarizability for W= 0.000000 57.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Thu Jun 5 23:11:24 2008, MaxMem= 62914560 cpu: 29.8 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66715 -10.48625 -10.48535 -10.44200 -10.43975 Alpha occ. eigenvalues -- -10.43715 -1.24449 -1.03611 -1.02818 -0.88759 Alpha occ. eigenvalues -- -0.85995 -0.77858 -0.73352 -0.69807 -0.67979 Alpha occ. eigenvalues -- -0.66626 -0.64957 -0.60693 -0.58442 -0.57326 Alpha occ. eigenvalues -- -0.54105 -0.52558 -0.49851 Alpha virt. eigenvalues -- -0.26925 -0.24805 -0.10364 -0.06246 -0.04315 Alpha virt. eigenvalues -- -0.03830 -0.03455 -0.02913 -0.01685 -0.01344 Alpha virt. eigenvalues -- 0.01010 0.03618 0.07430 0.08725 0.09045 Alpha virt. eigenvalues -- 0.09994 0.15416 0.16010 0.16261 0.16857 Alpha virt. eigenvalues -- 0.17993 0.20926 0.22171 0.23848 0.25337 Alpha virt. eigenvalues -- 0.27885 0.29971 0.37127 0.41952 0.42042 Alpha virt. eigenvalues -- 0.42240 0.44201 0.48189 0.49672 0.56501 Alpha virt. eigenvalues -- 0.60220 0.67439 0.85156 0.86281 0.88195 Alpha virt. eigenvalues -- 0.91112 0.96378 1.00102 1.02158 1.03436 Alpha virt. eigenvalues -- 1.05038 1.16976 1.21338 1.38744 Beta occ. eigenvalues -- -14.64758 -10.48657 -10.48567 -10.44022 -10.43813 Beta occ. eigenvalues -- -10.43765 -1.21593 -1.02713 -1.02182 -0.87889 Beta occ. eigenvalues -- -0.85017 -0.75856 -0.72636 -0.69164 -0.67173 Beta occ. eigenvalues -- -0.65219 -0.62051 -0.60338 -0.57678 -0.57244 Beta occ. eigenvalues -- -0.51904 -0.49895 Beta virt. eigenvalues -- -0.39570 -0.26170 -0.24806 -0.10005 -0.05669 Beta virt. eigenvalues -- -0.04152 -0.03656 -0.03281 -0.02713 -0.01500 Beta virt. eigenvalues -- -0.01162 0.01594 0.03955 0.07577 0.08972 Beta virt. eigenvalues -- 0.09084 0.10196 0.15402 0.16162 0.16261 Beta virt. eigenvalues -- 0.17152 0.18727 0.21356 0.22211 0.24935 Beta virt. eigenvalues -- 0.25416 0.29445 0.30892 0.37324 0.42251 Beta virt. eigenvalues -- 0.42340 0.43446 0.44674 0.49097 0.51598 Beta virt. eigenvalues -- 0.56663 0.61416 0.68252 0.85358 0.86343 Beta virt. eigenvalues -- 0.88313 0.91275 0.96727 1.00529 1.02730 Beta virt. eigenvalues -- 1.03942 1.05137 1.17396 1.22582 1.39991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279564 0.440758 -0.068032 -0.028643 -0.181717 0.437401 2 C 0.440758 4.980169 0.510821 -0.036933 -0.029068 -0.032027 3 C -0.068032 0.510821 4.946773 0.510562 -0.069106 -0.036636 4 C -0.028643 -0.036933 0.510562 4.994744 0.433022 -0.030716 5 C -0.181717 -0.029068 -0.069106 0.433022 5.309981 0.428755 6 N 0.437401 -0.032027 -0.036636 -0.030716 0.428755 6.133480 7 H 0.004504 -0.023238 0.330121 -0.024525 0.004410 0.000161 8 H 0.314009 -0.020391 0.003058 -0.000572 0.003885 -0.014363 9 H -0.022452 0.328097 -0.015329 0.002559 0.001255 0.003070 10 H 0.001228 0.002669 -0.014563 0.327237 -0.024796 0.003319 11 H 0.004235 -0.000690 0.003074 -0.019209 0.305885 -0.013013 12 H 0.002323 0.000196 -0.000015 0.000211 0.002671 0.002038 13 H 0.002349 0.000197 -0.000015 0.000206 0.002632 0.002033 14 H 0.000008 -0.000001 0.000003 0.000343 -0.001154 0.000090 15 H 0.000005 -0.000001 0.000007 0.000441 -0.001285 0.000072 7 8 9 10 11 12 1 C 0.004504 0.314009 -0.022452 0.001228 0.004235 0.002323 2 C -0.023238 -0.020391 0.328097 0.002669 -0.000690 0.000196 3 C 0.330121 0.003058 -0.015329 -0.014563 0.003074 -0.000015 4 C -0.024525 -0.000572 0.002559 0.327237 -0.019209 0.000211 5 C 0.004410 0.003885 0.001255 -0.024796 0.305885 0.002671 6 N 0.000161 -0.014363 0.003070 0.003319 -0.013013 0.002038 7 H 0.415734 -0.000037 -0.001762 -0.001715 -0.000040 0.000000 8 H -0.000037 0.378400 -0.000575 0.000002 -0.000072 -0.000006 9 H -0.001762 -0.000575 0.399595 -0.000067 0.000001 0.000000 10 H -0.001715 0.000002 -0.000067 0.415750 -0.000241 0.000000 11 H -0.000040 -0.000072 0.000001 -0.000241 0.395363 -0.000038 12 H 0.000000 -0.000006 0.000000 0.000000 -0.000038 0.583870 13 H 0.000000 -0.000006 0.000000 0.000000 -0.000041 0.386566 14 H 0.000000 0.000000 0.000000 0.000025 0.005632 0.000012 15 H 0.000000 0.000000 0.000000 0.000050 0.005825 0.000000 13 14 15 1 C 0.002349 0.000008 0.000005 2 C 0.000197 -0.000001 -0.000001 3 C -0.000015 0.000003 0.000007 4 C 0.000206 0.000343 0.000441 5 C 0.002632 -0.001154 -0.001285 6 N 0.002033 0.000090 0.000072 7 H 0.000000 0.000000 0.000000 8 H -0.000006 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000025 0.000050 11 H -0.000041 0.005632 0.005825 12 H 0.386566 0.000012 0.000000 13 H 0.583181 0.000009 -0.000001 14 H 0.000009 0.587256 0.394761 15 H -0.000001 0.394761 0.596721 Mulliken atomic charges: 1 1 C -0.185539 2 C -0.120557 3 C -0.100724 4 C -0.128726 5 C -0.185371 6 N 0.116337 7 H 0.296387 8 H 0.336668 9 H 0.305607 10 H 0.291101 11 H 0.313329 12 H 0.022174 13 H 0.022890 14 H 0.013017 15 H 0.003406 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.151128 2 C 0.185050 3 C 0.195663 4 C 0.162376 5 C 0.144381 6 N 0.161402 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.062120 0.023396 0.004553 -0.000460 0.008015 -0.040727 2 C 0.023396 0.100245 -0.009200 0.003784 -0.000779 -0.015204 3 C 0.004553 -0.009200 -0.046831 -0.009485 0.004606 0.001654 4 C -0.000460 0.003784 -0.009485 0.101075 0.022519 -0.015125 5 C 0.008015 -0.000779 0.004606 0.022519 -0.062302 -0.040509 6 N -0.040727 -0.015204 0.001654 -0.015125 -0.040509 0.991506 7 H -0.000296 -0.001716 0.006877 -0.001720 -0.000333 -0.000452 8 H 0.012832 -0.008458 0.000227 -0.000180 -0.000164 -0.007486 9 H -0.000371 -0.003017 -0.000952 0.000141 -0.000006 0.001177 10 H -0.000030 0.000127 -0.001034 -0.003635 -0.000240 0.001210 11 H -0.000223 -0.000184 0.000214 -0.008922 0.012949 -0.007789 12 H -0.000076 -0.000062 0.000006 -0.000063 -0.000103 -0.008586 13 H -0.000075 -0.000062 0.000006 -0.000062 -0.000103 -0.008568 14 H 0.000000 0.000000 0.000000 0.000023 -0.000014 0.000019 15 H 0.000001 0.000000 0.000000 0.000036 -0.000020 0.000015 7 8 9 10 11 12 1 C -0.000296 0.012832 -0.000371 -0.000030 -0.000223 -0.000076 2 C -0.001716 -0.008458 -0.003017 0.000127 -0.000184 -0.000062 3 C 0.006877 0.000227 -0.000952 -0.001034 0.000214 0.000006 4 C -0.001720 -0.000180 0.000141 -0.003635 -0.008922 -0.000063 5 C -0.000333 -0.000164 -0.000006 -0.000240 0.012949 -0.000103 6 N -0.000452 -0.007486 0.001177 0.001210 -0.007789 -0.008586 7 H 0.008026 -0.000011 -0.000555 -0.000578 -0.000011 0.000000 8 H -0.000011 0.036343 0.001074 0.000002 0.000030 0.000228 9 H -0.000555 0.001074 0.014468 0.000012 0.000002 0.000000 10 H -0.000578 0.000002 0.000012 0.014914 0.001141 0.000000 11 H -0.000011 0.000030 0.000002 0.001141 0.037128 0.000233 12 H 0.000000 0.000228 0.000000 0.000000 0.000233 0.014553 13 H 0.000000 0.000233 0.000000 0.000000 0.000227 0.009185 14 H 0.000000 0.000000 0.000000 -0.000002 -0.000271 -0.000003 15 H 0.000000 0.000000 0.000000 -0.000004 -0.000297 -0.000002 13 14 15 1 C -0.000075 0.000000 0.000001 2 C -0.000062 0.000000 0.000000 3 C 0.000006 0.000000 0.000000 4 C -0.000062 0.000023 0.000036 5 C -0.000103 -0.000014 -0.000020 6 N -0.008568 0.000019 0.000015 7 H 0.000000 0.000000 0.000000 8 H 0.000233 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000002 -0.000004 11 H 0.000227 -0.000271 -0.000297 12 H 0.009185 -0.000003 -0.000002 13 H 0.014569 -0.000003 -0.000001 14 H -0.000003 0.000410 0.000259 15 H -0.000001 0.000259 0.000447 Mulliken atomic spin densities: 1 1 C -0.055582 2 C 0.088870 3 C -0.049358 4 C 0.087927 5 C -0.056487 6 N 0.851135 7 H 0.009231 8 H 0.034670 9 H 0.011976 10 H 0.011884 11 H 0.034227 12 H 0.015311 13 H 0.015346 14 H 0.000418 15 H 0.000433 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.016940 2 C -0.001771 3 C 0.079645 4 C -0.004696 5 C -0.034609 6 N 0.199766 7 H 0.141351 8 H 0.205318 9 H 0.138756 10 H 0.123339 11 H 0.224304 12 H -0.021218 13 H -0.020419 14 H -0.001625 15 H -0.011201 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.188378 2 C 0.136985 3 C 0.220996 4 C 0.118643 5 C 0.176869 6 N 0.158129 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 985.2011 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6358 Y= -0.0081 Z= 0.9189 Tot= 5.7103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.0815 YY= -38.5681 ZZ= -22.4386 XY= -0.7962 XZ= 0.3015 YZ= 0.5073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.9479 YY= -13.5387 ZZ= 2.5908 XY= -0.7962 XZ= 0.3015 YZ= 0.5073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -86.3033 YYY= 0.0550 ZZZ= 3.5634 XYY= -52.9940 XXY= -1.1717 XXZ= -2.7697 XZZ= -32.3441 YZZ= -0.6848 YYZ= -5.6419 XYZ= 0.7845 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.0774 YYYY= -42.0378 ZZZZ= -382.3131 XXXY= 3.6423 XXXZ= 31.4169 YYYX= 5.5768 YYYZ= -2.4983 ZZZX= 47.1400 ZZZY= 3.0059 XXYY= -152.9273 XXZZ= -163.8472 YYZZ= -85.0412 XXYZ= 1.8596 YYXZ= 7.9568 ZZXY= -3.6294 N-N= 2.281488992844D+02 E-N=-1.025671664811D+03 KE= 2.487084499165D+02 Exact polarizability: 68.157 -0.568 29.642 -0.074 2.964 74.769 Approx polarizability: 117.226 -2.107 38.272 0.303 4.692 119.234 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01549 -17.41240 -6.21318 -5.80815 2 C(13) 0.03246 36.49103 13.02091 12.17210 3 C(13) -0.01291 -14.51833 -5.18050 -4.84279 4 C(13) 0.03317 37.28404 13.30387 12.43662 5 C(13) -0.01461 -16.42957 -5.86248 -5.48032 6 N(14) 0.45789 147.94704 52.79118 49.34982 7 H(1) 0.00486 21.72153 7.75078 7.24552 8 H(1) 0.01684 75.25491 26.85282 25.10234 9 H(1) 0.00555 24.82624 8.85862 8.28114 10 H(1) 0.00541 24.17927 8.62776 8.06534 11 H(1) 0.01683 75.23259 26.84486 25.09489 12 H(1) 0.01060 47.36848 16.90225 15.80042 13 H(1) 0.01061 47.43316 16.92533 15.82200 14 H(1) 0.00035 1.57392 0.56161 0.52500 15 H(1) 0.00035 1.55981 0.55658 0.52030 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.015138 -0.111310 0.096172 2 Atom -0.069702 -0.034622 0.104324 3 Atom 0.017534 -0.050945 0.033411 4 Atom -0.061862 -0.034621 0.096482 5 Atom 0.040322 -0.111124 0.070802 6 Atom -0.973740 -0.776060 1.749800 7 Atom 0.000590 -0.003251 0.002661 8 Atom 0.027102 -0.014041 -0.013061 9 Atom 0.007667 -0.008251 0.000584 10 Atom 0.010211 -0.008191 -0.002019 11 Atom 0.027753 -0.013998 -0.013755 12 Atom -0.013023 0.000328 0.012694 13 Atom -0.012916 0.000457 0.012459 14 Atom 0.002723 -0.001980 -0.000743 15 Atom 0.002953 -0.001823 -0.001130 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007844 -0.065293 0.007674 2 Atom 0.001657 -0.007049 0.003569 3 Atom -0.003508 0.001455 0.001582 4 Atom 0.002078 0.033784 0.000843 5 Atom -0.006049 0.075009 0.000018 6 Atom 0.014664 0.233149 0.037317 7 Atom -0.000193 0.000210 0.000120 8 Atom -0.002230 -0.005587 0.000306 9 Atom -0.000992 -0.009036 0.000648 10 Atom -0.000792 0.007366 -0.000252 11 Atom -0.002111 -0.001365 0.000071 12 Atom 0.000709 0.002094 -0.003409 13 Atom 0.001337 0.002584 0.003476 14 Atom -0.000163 -0.002199 0.000307 15 Atom 0.000670 -0.001698 -0.000048 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1119 -15.012 -5.357 -5.007 0.0510 0.9985 -0.0208 1 C(13) Bbb -0.0211 -2.829 -1.009 -0.944 0.8722 -0.0343 0.4879 Bcc 0.1330 17.841 6.366 5.951 -0.4865 0.0430 0.8726 Baa -0.0701 -9.404 -3.356 -3.137 0.9979 -0.0508 0.0414 2 C(13) Bbb -0.0346 -4.645 -1.658 -1.550 0.0518 0.9984 -0.0230 Bcc 0.1047 14.049 5.013 4.686 -0.0401 0.0251 0.9989 Baa -0.0512 -6.865 -2.450 -2.290 0.0514 0.9985 -0.0196 3 C(13) Bbb 0.0176 2.361 0.842 0.788 0.9949 -0.0529 -0.0862 Bcc 0.0336 4.504 1.607 1.502 0.0871 0.0150 0.9961 Baa -0.0689 -9.242 -3.298 -3.083 0.9784 -0.0544 -0.1996 4 C(13) Bbb -0.0345 -4.634 -1.653 -1.546 0.0515 0.9985 -0.0197 Bcc 0.1034 13.875 4.951 4.628 0.2004 0.0090 0.9797 Baa -0.1114 -14.953 -5.335 -4.988 0.0500 0.9985 -0.0207 5 C(13) Bbb -0.0207 -2.782 -0.993 -0.928 0.7724 -0.0518 -0.6330 Bcc 0.1322 17.735 6.328 5.916 0.6331 -0.0157 0.7739 Baa -0.9942 -38.342 -13.682 -12.790 0.9951 -0.0526 -0.0838 6 N(14) Bbb -0.7760 -29.930 -10.680 -9.984 0.0511 0.9985 -0.0195 Bcc 1.7702 68.272 24.361 22.773 0.0847 0.0151 0.9963 Baa -0.0033 -1.741 -0.621 -0.581 0.0512 0.9984 -0.0221 7 H(1) Bbb 0.0006 0.309 0.110 0.103 0.9938 -0.0531 -0.0972 Bcc 0.0027 1.432 0.511 0.478 0.0982 0.0169 0.9950 Baa -0.0142 -7.556 -2.696 -2.520 0.0522 0.9986 -0.0133 8 H(1) Bbb -0.0138 -7.376 -2.632 -2.460 0.1356 0.0061 0.9907 Bcc 0.0280 14.931 5.328 4.981 0.9894 -0.0535 -0.1351 Baa -0.0083 -4.436 -1.583 -1.480 0.0491 0.9985 -0.0228 9 H(1) Bbb -0.0056 -2.977 -1.062 -0.993 0.5630 -0.0088 0.8264 Bcc 0.0139 7.413 2.645 2.473 0.8250 -0.0534 -0.5626 Baa -0.0082 -4.389 -1.566 -1.464 0.0508 0.9985 -0.0198 10 H(1) Bbb -0.0055 -2.920 -1.042 -0.974 -0.4231 0.0395 0.9052 Bcc 0.0137 7.310 2.608 2.438 0.9046 -0.0376 0.4245 Baa -0.0141 -7.526 -2.685 -2.510 0.0501 0.9987 -0.0081 11 H(1) Bbb -0.0138 -7.363 -2.627 -2.456 0.0332 0.0065 0.9994 Bcc 0.0279 14.888 5.313 4.966 0.9982 -0.0503 -0.0328 Baa -0.0133 -7.078 -2.526 -2.361 0.9932 -0.0743 -0.0899 12 H(1) Bbb -0.0004 -0.232 -0.083 -0.077 0.0938 0.9672 0.2362 Bcc 0.0137 7.310 2.608 2.438 0.0694 -0.2430 0.9675 Baa -0.0132 -7.069 -2.523 -2.358 0.9932 -0.0741 -0.0898 13 H(1) Bbb -0.0004 -0.239 -0.085 -0.080 0.0475 0.9621 -0.2686 Bcc 0.0137 7.308 2.608 2.438 0.1063 0.2625 0.9591 Baa -0.0021 -1.135 -0.405 -0.378 -0.2015 0.8385 -0.5063 14 H(1) Bbb -0.0017 -0.895 -0.319 -0.299 0.3915 0.5427 0.7431 Bcc 0.0038 2.029 0.724 0.677 0.8978 -0.0485 -0.4376 Baa -0.0020 -1.077 -0.384 -0.359 -0.2773 0.8296 -0.4847 15 H(1) Bbb -0.0016 -0.867 -0.309 -0.289 0.2200 0.5459 0.8085 Bcc 0.0036 1.944 0.694 0.648 0.9353 0.1176 -0.3338 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jun 5 23:11:26 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.21731411D+00-3.20037670D-03 3.61513372D-01 Polarizability= 6.81565784D+01-5.67585128D-01 2.96416676D+01 -7.42077795D-02 2.96354209D+00 7.47686384D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000106968 -0.000046208 -0.000562192 2 6 0.000103335 0.000009861 0.000634393 3 6 -0.000172002 -0.000019581 0.000000894 4 6 -0.000074098 0.000020529 -0.000682907 5 6 0.000399914 -0.000100761 0.000563080 6 7 -0.000646609 0.000088550 -0.000006787 7 1 -0.000262543 -0.000001018 0.000006983 8 1 -0.000410921 -0.000000313 -0.000053254 9 1 -0.000226107 -0.000008805 -0.000021234 10 1 -0.000197323 -0.000006777 0.000028961 11 1 -0.000558085 0.000115630 0.000145730 12 1 -0.000027696 0.000095112 0.000016599 13 1 -0.000026449 -0.000100165 0.000011636 14 1 0.000101022 0.000017715 0.000031649 15 1 0.000000868 -0.000063768 -0.000113550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682907 RMS 0.000253241 Leave Link 716 at Thu Jun 5 23:11:27 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 23:11:29 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9243457841 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 23:11:32 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 23:11:36 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 227.6997922839 hartrees. Leave Link 303 at Thu Jun 5 23:11:38 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 23:11:39 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.268780920958 DIIS: error= 1.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.268780920958 IErMin= 1 ErrMin= 1.21D-03 ErrMax= 1.21D-03 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 GapD= 0.103 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.58D-04 MaxDP=4.40D-03 OVMax= 1.28D-02 Cycle 2 Pass 1 IDiag 1: E= -250.268758061803 Delta-E= 0.000022859155 Rises=F Damp=F DIIS: error= 1.73D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -250.268780920958 IErMin= 1 ErrMin= 1.21D-03 ErrMax= 1.73D-03 EMaxC= 1.00D-01 BMatC= 4.04D-04 BMatP= 1.74D-04 IDIUse=3 WtCom= 1.94D-01 WtEn= 8.06D-01 Coeff-Com: 0.626D+00 0.374D+00 Coeff-En: 0.549D+00 0.451D+00 Coeff: 0.564D+00 0.436D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.27D-04 MaxDP=3.72D-03 DE= 2.29D-05 OVMax= 8.12D-03 Cycle 3 Pass 1 IDiag 1: E= -250.268887363581 Delta-E= -0.000129301778 Rises=F Damp=F DIIS: error= 4.95D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.268887363581 IErMin= 3 ErrMin= 4.95D-04 ErrMax= 4.95D-04 EMaxC= 1.00D-01 BMatC= 5.48D-05 BMatP= 1.74D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.95D-03 Coeff-Com: 0.147D+00 0.262D+00 0.590D+00 Coeff-En: 0.000D+00 0.104D+00 0.896D+00 Coeff: 0.147D+00 0.262D+00 0.592D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.30D-05 MaxDP=8.93D-04 DE=-1.29D-04 OVMax= 1.69D-03 Cycle 4 Pass 1 IDiag 1: E= -250.268903084032 Delta-E= -0.000015720450 Rises=F Damp=F DIIS: error= 2.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.268903084032 IErMin= 4 ErrMin= 2.38D-05 ErrMax= 2.38D-05 EMaxC= 1.00D-01 BMatC= 9.80D-08 BMatP= 5.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-02 0.176D-01 0.579D-01 0.919D+00 Coeff: 0.577D-02 0.176D-01 0.579D-01 0.919D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.19D-06 MaxDP=1.41D-04 DE=-1.57D-05 OVMax= 1.34D-04 Cycle 5 Pass 1 IDiag 1: E= -250.268903061251 Delta-E= 0.000000022781 Rises=F Damp=F DIIS: error= 3.93D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 4 EnMin= -250.268903084032 IErMin= 4 ErrMin= 2.38D-05 ErrMax= 3.93D-05 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 9.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.205D-02 0.921D-03 0.137D-01 0.619D+00 0.369D+00 Coeff: -0.205D-02 0.921D-03 0.137D-01 0.619D+00 0.369D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=8.83D-05 DE= 2.28D-08 OVMax= 9.70D-05 Cycle 6 Pass 1 IDiag 1: E= -250.268903114025 Delta-E= -0.000000052774 Rises=F Damp=F DIIS: error= 4.00D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.268903114025 IErMin= 6 ErrMin= 4.00D-06 ErrMax= 4.00D-06 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 9.80D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.959D-03-0.928D-03 0.867D-05 0.132D+00 0.125D+00 0.744D+00 Coeff: -0.959D-03-0.928D-03 0.867D-05 0.132D+00 0.125D+00 0.744D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=6.09D-07 MaxDP=1.24D-05 DE=-5.28D-08 OVMax= 2.03D-05 Cycle 7 Pass 1 IDiag 1: E= -250.268903114493 Delta-E= -0.000000000468 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.268903114493 IErMin= 7 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 2.17D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-03-0.856D-03-0.245D-02-0.212D-01 0.176D-01 0.487D+00 Coeff-Com: 0.520D+00 Coeff: -0.278D-03-0.856D-03-0.245D-02-0.212D-01 0.176D-01 0.487D+00 Coeff: 0.520D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.95D-07 MaxDP=6.48D-06 DE=-4.68D-10 OVMax= 9.69D-06 Cycle 8 Pass 1 IDiag 1: E= -250.268903114904 Delta-E= -0.000000000411 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.268903114904 IErMin= 8 ErrMin= 4.91D-07 ErrMax= 4.91D-07 EMaxC= 1.00D-01 BMatC= 3.06D-11 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-03 0.179D-04 0.129D-03-0.158D-01-0.141D-01-0.104D+00 Coeff-Com: -0.112D-01 0.114D+01 Coeff: 0.116D-03 0.179D-04 0.129D-03-0.158D-01-0.141D-01-0.104D+00 Coeff: -0.112D-01 0.114D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.15D-07 MaxDP=3.46D-06 DE=-4.11D-10 OVMax= 4.08D-06 Cycle 9 Pass 1 IDiag 1: E= -250.268903114935 Delta-E= -0.000000000031 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.268903114935 IErMin= 9 ErrMin= 2.18D-07 ErrMax= 2.18D-07 EMaxC= 1.00D-01 BMatC= 5.56D-12 BMatP= 3.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.642D-04 0.989D-04 0.296D-03-0.237D-02-0.599D-02-0.845D-01 Coeff-Com: -0.609D-01 0.342D+00 0.812D+00 Coeff: 0.642D-04 0.989D-04 0.296D-03-0.237D-02-0.599D-02-0.845D-01 Coeff: -0.609D-01 0.342D+00 0.812D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=1.56D-06 DE=-3.13D-11 OVMax= 1.79D-06 Cycle 10 Pass 1 IDiag 1: E= -250.268903114941 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.47D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.268903114941 IErMin=10 ErrMin= 1.47D-07 ErrMax= 1.47D-07 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 5.56D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-04 0.585D-04 0.131D-03 0.198D-02-0.330D-03-0.250D-01 Coeff-Com: -0.309D-01-0.535D-01 0.447D+00 0.660D+00 Coeff: 0.117D-04 0.585D-04 0.131D-03 0.198D-02-0.330D-03-0.250D-01 Coeff: -0.309D-01-0.535D-01 0.447D+00 0.660D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=8.03D-07 DE=-5.51D-12 OVMax= 1.05D-06 Cycle 11 Pass 1 IDiag 1: E= -250.268903114941 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.04D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.268903114941 IErMin=11 ErrMin= 7.04D-08 ErrMax= 7.04D-08 EMaxC= 1.00D-01 BMatC= 2.96D-13 BMatP= 2.63D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-04-0.137D-04-0.757D-04 0.748D-03 0.156D-02 0.218D-01 Coeff-Com: 0.153D-01-0.102D+00-0.205D+00 0.574D-01 0.121D+01 Coeff: -0.158D-04-0.137D-04-0.757D-04 0.748D-03 0.156D-02 0.218D-01 Coeff: 0.153D-01-0.102D+00-0.205D+00 0.574D-01 0.121D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.87D-08 MaxDP=5.74D-07 DE=-5.68D-13 OVMax= 7.89D-07 Cycle 12 Pass 1 IDiag 1: E= -250.268903114941 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 2.55D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -250.268903114941 IErMin=12 ErrMin= 2.55D-08 ErrMax= 2.55D-08 EMaxC= 1.00D-01 BMatC= 3.94D-14 BMatP= 2.96D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.502D-05-0.386D-05 0.191D-04-0.587D-03-0.639D-03-0.652D-02 Coeff-Com: -0.281D-02 0.510D-01 0.320D-01-0.103D+00-0.532D+00 0.156D+01 Coeff: 0.502D-05-0.386D-05 0.191D-04-0.587D-03-0.639D-03-0.652D-02 Coeff: -0.281D-02 0.510D-01 0.320D-01-0.103D+00-0.532D+00 0.156D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=9.13D-09 MaxDP=2.38D-07 DE= 5.12D-13 OVMax= 3.83D-07 SCF Done: E(UB+HF-LYP) = -250.268903115 A.U. after 12 cycles Convg = 0.9127D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487084529730D+02 PE=-1.025231691797D+03 EE= 2.985545434250D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 23:12:03 2008, MaxMem= 62914560 cpu: 45.3 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 23 NBE= 22 NFC= 0 NFV= 0 NROrb= 72 NOA= 23 NOB= 22 NVA= 49 NVB= 50 Leave Link 801 at Thu Jun 5 23:12:05 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Thu Jun 5 23:12:06 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Jun 5 23:12:09 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914438. G2DrvN: will do 16 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 Thu Jun 5 23:13:23 2008, MaxMem= 62914560 cpu: 144.3 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 7712796. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.686241D+02 2 -0.554129D+00 0.296461D+02 3 -0.333766D+00 0.295030D+01 0.746356D+02 Isotropic polarizability for W= 0.000000 57.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Thu Jun 5 23:13:38 2008, MaxMem= 62914560 cpu: 28.8 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.65843 -10.47876 -10.47546 -10.43331 -10.43072 Alpha occ. eigenvalues -- -10.42813 -1.23581 -1.02724 -1.01947 -0.87879 Alpha occ. eigenvalues -- -0.85111 -0.76990 -0.72474 -0.68918 -0.67099 Alpha occ. eigenvalues -- -0.65761 -0.64062 -0.59785 -0.57700 -0.54244 Alpha occ. eigenvalues -- -0.53106 -0.51664 -0.48976 Alpha virt. eigenvalues -- -0.26045 -0.23925 -0.09470 -0.05446 -0.03361 Alpha virt. eigenvalues -- -0.02812 -0.02708 -0.01412 -0.00644 0.00710 Alpha virt. eigenvalues -- 0.01911 0.04661 0.08307 0.09640 0.09911 Alpha virt. eigenvalues -- 0.10911 0.16284 0.16877 0.17168 0.17754 Alpha virt. eigenvalues -- 0.18859 0.21826 0.23067 0.24727 0.26250 Alpha virt. eigenvalues -- 0.28774 0.30865 0.38022 0.42846 0.42955 Alpha virt. eigenvalues -- 0.43095 0.45083 0.49161 0.50524 0.59506 Alpha virt. eigenvalues -- 0.60947 0.68246 0.85674 0.87193 0.89480 Alpha virt. eigenvalues -- 0.92018 0.96927 1.01232 1.03407 1.04149 Alpha virt. eigenvalues -- 1.08036 1.17903 1.22267 1.39622 Beta occ. eigenvalues -- -14.63888 -10.47908 -10.47576 -10.43155 -10.42910 Beta occ. eigenvalues -- -10.42862 -1.20725 -1.01826 -1.01308 -0.87008 Beta occ. eigenvalues -- -0.84133 -0.74982 -0.71757 -0.68272 -0.66288 Beta occ. eigenvalues -- -0.64355 -0.61152 -0.59424 -0.56969 -0.54012 Beta occ. eigenvalues -- -0.51012 -0.49020 Beta virt. eigenvalues -- -0.38726 -0.25291 -0.23926 -0.09111 -0.04861 Beta virt. eigenvalues -- -0.03144 -0.02630 -0.02540 -0.01158 -0.00456 Beta virt. eigenvalues -- 0.00797 0.02477 0.04992 0.08455 0.09833 Beta virt. eigenvalues -- 0.10001 0.11114 0.16264 0.17071 0.17138 Beta virt. eigenvalues -- 0.18043 0.19609 0.22248 0.23106 0.25813 Beta virt. eigenvalues -- 0.26330 0.30337 0.31784 0.38221 0.43165 Beta virt. eigenvalues -- 0.43239 0.44298 0.45550 0.50057 0.52517 Beta virt. eigenvalues -- 0.59578 0.62174 0.69058 0.85882 0.87250 Beta virt. eigenvalues -- 0.89603 0.92181 0.97294 1.01648 1.04006 Beta virt. eigenvalues -- 1.04651 1.08102 1.18327 1.23506 1.40866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289458 0.442104 -0.070029 -0.028850 -0.181826 0.435233 2 C 0.442104 4.989256 0.510592 -0.036675 -0.029076 -0.033882 3 C -0.070029 0.510592 4.946572 0.510256 -0.066966 -0.036726 4 C -0.028850 -0.036675 0.510256 4.986561 0.429121 -0.028433 5 C -0.181826 -0.029076 -0.066966 0.429121 5.308241 0.429732 6 N 0.435233 -0.033882 -0.036726 -0.028433 0.429732 6.135268 7 H 0.004443 -0.024588 0.330175 -0.023124 0.004472 0.000162 8 H 0.313859 -0.020943 0.003048 -0.000618 0.004026 -0.014233 9 H -0.023627 0.326947 -0.014241 0.002594 0.001263 0.003175 10 H 0.001227 0.002629 -0.015417 0.328249 -0.023994 0.003236 11 H 0.004077 -0.000644 0.003091 -0.017942 0.303683 -0.013004 12 H 0.002744 0.000216 -0.000015 0.000186 0.002217 0.001888 13 H 0.002784 0.000218 -0.000014 0.000182 0.002195 0.001891 14 H 0.000008 -0.000001 0.000003 0.000382 -0.001320 0.000094 15 H 0.000005 -0.000001 0.000007 0.000481 -0.001458 0.000075 7 8 9 10 11 12 1 C 0.004443 0.313859 -0.023627 0.001227 0.004077 0.002744 2 C -0.024588 -0.020943 0.326947 0.002629 -0.000644 0.000216 3 C 0.330175 0.003048 -0.014241 -0.015417 0.003091 -0.000015 4 C -0.023124 -0.000618 0.002594 0.328249 -0.017942 0.000186 5 C 0.004472 0.004026 0.001263 -0.023994 0.303683 0.002217 6 N 0.000162 -0.014233 0.003175 0.003236 -0.013004 0.001888 7 H 0.414284 -0.000039 -0.001737 -0.001754 -0.000037 0.000000 8 H -0.000039 0.392637 -0.000428 0.000002 -0.000072 -0.000032 9 H -0.001737 -0.000428 0.414049 -0.000067 0.000002 0.000000 10 H -0.001754 0.000002 -0.000067 0.400347 -0.000317 0.000000 11 H -0.000037 -0.000072 0.000002 -0.000317 0.383957 -0.000012 12 H 0.000000 -0.000032 0.000000 0.000000 -0.000012 0.583015 13 H 0.000000 -0.000032 0.000000 0.000000 -0.000017 0.386845 14 H 0.000000 0.000000 0.000000 0.000028 0.006537 0.000012 15 H 0.000000 0.000000 0.000000 0.000055 0.006644 0.000000 13 14 15 1 C 0.002784 0.000008 0.000005 2 C 0.000218 -0.000001 -0.000001 3 C -0.000014 0.000003 0.000007 4 C 0.000182 0.000382 0.000481 5 C 0.002195 -0.001320 -0.001458 6 N 0.001891 0.000094 0.000075 7 H 0.000000 0.000000 0.000000 8 H -0.000032 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000028 0.000055 11 H -0.000017 0.006537 0.006644 12 H 0.386845 0.000012 0.000000 13 H 0.584736 0.000009 -0.000001 14 H 0.000009 0.591437 0.393929 15 H -0.000001 0.393929 0.590497 Mulliken atomic charges: 1 1 C -0.191609 2 C -0.126153 3 C -0.100335 4 C -0.122371 5 C -0.180311 6 N 0.115525 7 H 0.297741 8 H 0.322826 9 H 0.292070 10 H 0.305776 11 H 0.324053 12 H 0.022936 13 H 0.021204 14 H 0.008882 15 H 0.009766 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.131217 2 C 0.165917 3 C 0.197406 4 C 0.183406 5 C 0.162390 6 N 0.159665 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.063188 0.023597 0.004608 -0.000615 0.007987 -0.039674 2 C 0.023597 0.098579 -0.009579 0.003800 -0.000582 -0.014870 3 C 0.004608 -0.009579 -0.046692 -0.009238 0.004554 0.001686 4 C -0.000615 0.003800 -0.009238 0.102692 0.022513 -0.015561 5 C 0.007987 -0.000582 0.004554 0.022513 -0.060462 -0.041760 6 N -0.039674 -0.014870 0.001686 -0.015561 -0.041760 0.990915 7 H -0.000315 -0.001721 0.006917 -0.001735 -0.000311 -0.000454 8 H 0.012204 -0.008768 0.000231 -0.000208 -0.000187 -0.007799 9 H -0.000404 -0.003712 -0.001011 0.000113 -0.000019 0.001232 10 H -0.000019 0.000154 -0.000983 -0.002859 -0.000212 0.001156 11 H -0.000206 -0.000157 0.000212 -0.008561 0.013615 -0.007436 12 H -0.000107 -0.000060 0.000006 -0.000063 -0.000064 -0.008489 13 H -0.000106 -0.000061 0.000006 -0.000062 -0.000065 -0.008497 14 H 0.000001 0.000000 0.000000 0.000027 -0.000021 0.000023 15 H 0.000001 0.000000 0.000000 0.000041 -0.000028 0.000016 7 8 9 10 11 12 1 C -0.000315 0.012204 -0.000404 -0.000019 -0.000206 -0.000107 2 C -0.001721 -0.008768 -0.003712 0.000154 -0.000157 -0.000060 3 C 0.006917 0.000231 -0.001011 -0.000983 0.000212 0.000006 4 C -0.001735 -0.000208 0.000113 -0.002859 -0.008561 -0.000063 5 C -0.000311 -0.000187 -0.000019 -0.000212 0.013615 -0.000064 6 N -0.000454 -0.007799 0.001232 0.001156 -0.007436 -0.008489 7 H 0.008064 -0.000011 -0.000586 -0.000547 -0.000011 0.000000 8 H -0.000011 0.037258 0.001168 0.000002 0.000029 0.000235 9 H -0.000586 0.001168 0.015400 0.000012 0.000002 0.000000 10 H -0.000547 0.000002 0.000012 0.014038 0.001040 0.000000 11 H -0.000011 0.000029 0.000002 0.001040 0.036065 0.000220 12 H 0.000000 0.000235 0.000000 0.000000 0.000220 0.014250 13 H 0.000000 0.000240 0.000000 0.000000 0.000215 0.009007 14 H 0.000000 0.000000 0.000000 -0.000002 -0.000312 -0.000003 15 H 0.000000 0.000000 0.000000 -0.000005 -0.000334 -0.000002 13 14 15 1 C -0.000106 0.000001 0.000001 2 C -0.000061 0.000000 0.000000 3 C 0.000006 0.000000 0.000000 4 C -0.000062 0.000027 0.000041 5 C -0.000065 -0.000021 -0.000028 6 N -0.008497 0.000023 0.000016 7 H 0.000000 0.000000 0.000000 8 H 0.000240 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000002 -0.000005 11 H 0.000215 -0.000312 -0.000334 12 H 0.009007 -0.000003 -0.000002 13 H 0.014303 -0.000003 -0.000001 14 H -0.000003 0.000551 0.000345 15 H -0.000001 0.000345 0.000584 Mulliken atomic spin densities: 1 1 C -0.056238 2 C 0.086620 3 C -0.049280 4 C 0.090285 5 C -0.055042 6 N 0.850487 7 H 0.009292 8 H 0.034394 9 H 0.012197 10 H 0.011777 11 H 0.034382 12 H 0.014930 13 H 0.014975 14 H 0.000603 15 H 0.000617 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.019337 2 C -0.003802 3 C 0.078870 4 C -0.000048 5 C -0.036580 6 N 0.197002 7 H 0.142989 8 H 0.190729 9 H 0.125381 10 H 0.137847 11 H 0.242787 12 H -0.019969 13 H -0.021192 14 H -0.007100 15 H -0.007576 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.171391 2 C 0.121578 3 C 0.221859 4 C 0.137799 5 C 0.191531 6 N 0.155841 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 983.9244 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.2926 Y= -0.0135 Z= 0.9170 Tot= 6.3591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.3409 YY= -38.5674 ZZ= -22.4626 XY= -0.7535 XZ= 0.4463 YZ= 0.4541 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1161 YY= -14.1105 ZZ= 1.9944 XY= -0.7535 XZ= 0.4463 YZ= 0.4541 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -78.9185 YYY= 0.0266 ZZZ= 3.6900 XYY= -52.5754 XXY= -0.9595 XXZ= -2.7626 XZZ= -31.0815 YZZ= -0.5900 YYZ= -5.6485 XYZ= 0.6081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -582.1643 YYYY= -42.0354 ZZZZ= -382.9863 XXXY= 5.0217 XXXZ= 30.1572 YYYX= 5.5930 YYYZ= -2.5617 ZZZX= 47.9405 ZZZY= 2.5602 XXYY= -151.8385 XXZZ= -159.9998 YYZZ= -85.0492 XXYZ= 0.9619 YYXZ= 8.0551 ZZXY= -3.1855 N-N= 2.276997922839D+02 E-N=-1.025231690880D+03 KE= 2.487084529730D+02 Exact polarizability: 68.624 -0.554 29.646 -0.334 2.950 74.636 Approx polarizability: 117.723 -2.094 38.276 0.345 4.666 119.150 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01555 -17.48620 -6.23951 -5.83277 2 C(13) 0.03233 36.33985 12.96696 12.12167 3 C(13) -0.01292 -14.52199 -5.18181 -4.84402 4 C(13) 0.03305 37.15204 13.25677 12.39259 5 C(13) -0.01453 -16.33172 -5.82756 -5.44768 6 N(14) 0.45664 147.54146 52.64646 49.21453 7 H(1) 0.00490 21.90186 7.81513 7.30568 8 H(1) 0.01645 73.54070 26.24115 24.53054 9 H(1) 0.00550 24.60639 8.78017 8.20781 10 H(1) 0.00553 24.69985 8.81352 8.23898 11 H(1) 0.01725 77.08633 27.50632 25.71323 12 H(1) 0.01038 46.38844 16.55255 15.47352 13 H(1) 0.01040 46.48493 16.58698 15.50570 14 H(1) 0.00046 2.06658 0.73741 0.68934 15 H(1) 0.00046 2.04075 0.72819 0.68072 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.017597 -0.110582 0.092985 2 Atom -0.067923 -0.034272 0.102195 3 Atom 0.017435 -0.050942 0.033507 4 Atom -0.063280 -0.035528 0.098807 5 Atom 0.036714 -0.111927 0.075213 6 Atom -0.972555 -0.775582 1.748136 7 Atom 0.000569 -0.003260 0.002691 8 Atom 0.026764 -0.013899 -0.012865 9 Atom 0.007375 -0.008110 0.000736 10 Atom 0.010614 -0.008374 -0.002240 11 Atom 0.028074 -0.014179 -0.013895 12 Atom -0.012942 0.000143 0.012800 13 Atom -0.012832 0.000267 0.012565 14 Atom 0.002687 -0.001939 -0.000748 15 Atom 0.002914 -0.001784 -0.001130 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007989 -0.067451 0.007781 2 Atom 0.001612 -0.005601 0.003472 3 Atom -0.003508 0.001129 0.001572 4 Atom 0.002162 0.036052 0.000834 5 Atom -0.005917 0.074052 0.000239 6 Atom 0.014618 0.234367 0.036824 7 Atom -0.000193 0.000146 0.000128 8 Atom -0.002213 -0.005712 0.000312 9 Atom -0.000965 -0.008893 0.000640 10 Atom -0.000824 0.007418 -0.000255 11 Atom -0.002137 -0.001670 0.000084 12 Atom 0.000685 0.002104 -0.003418 13 Atom 0.001322 0.002596 0.003494 14 Atom -0.000128 -0.002180 0.000363 15 Atom 0.000700 -0.001681 0.000011 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1112 -14.916 -5.322 -4.975 0.0508 0.9985 -0.0213 1 C(13) Bbb -0.0219 -2.936 -1.048 -0.979 0.8609 -0.0330 0.5078 Bcc 0.1330 17.852 6.370 5.955 -0.5063 0.0441 0.8612 Baa -0.0682 -9.151 -3.265 -3.052 0.9981 -0.0509 0.0338 2 C(13) Bbb -0.0343 -4.599 -1.641 -1.534 0.0517 0.9984 -0.0233 Bcc 0.1025 13.750 4.906 4.586 -0.0326 0.0250 0.9992 Baa -0.0512 -6.864 -2.449 -2.290 0.0514 0.9985 -0.0192 3 C(13) Bbb 0.0175 2.355 0.840 0.785 0.9965 -0.0525 -0.0653 Bcc 0.0336 4.510 1.609 1.504 0.0662 0.0158 0.9977 Baa -0.0710 -9.533 -3.402 -3.180 0.9768 -0.0546 -0.2071 4 C(13) Bbb -0.0354 -4.755 -1.697 -1.586 0.0516 0.9985 -0.0200 Bcc 0.1065 14.288 5.098 4.766 0.2078 0.0089 0.9781 Baa -0.1122 -15.060 -5.374 -5.023 0.0502 0.9985 -0.0211 5 C(13) Bbb -0.0203 -2.724 -0.972 -0.908 0.7893 -0.0526 -0.6118 Bcc 0.1325 17.784 6.346 5.932 0.6120 -0.0140 0.7907 Baa -0.9932 -38.305 -13.668 -12.777 0.9950 -0.0526 -0.0844 6 N(14) Bbb -0.7755 -29.911 -10.673 -9.977 0.0511 0.9985 -0.0193 Bcc 1.7687 68.217 24.341 22.755 0.0853 0.0149 0.9962 Baa -0.0033 -1.746 -0.623 -0.583 0.0510 0.9984 -0.0227 7 H(1) Bbb 0.0006 0.304 0.108 0.101 0.9965 -0.0524 -0.0653 Bcc 0.0027 1.443 0.515 0.481 0.0664 0.0193 0.9976 Baa -0.0140 -7.480 -2.669 -2.495 0.0535 0.9986 -0.0050 8 H(1) Bbb -0.0137 -7.295 -2.603 -2.433 0.1397 -0.0025 0.9902 Bcc 0.0277 14.775 5.272 4.928 0.9887 -0.0536 -0.1397 Baa -0.0082 -4.360 -1.556 -1.454 0.0488 0.9985 -0.0230 9 H(1) Bbb -0.0054 -2.901 -1.035 -0.968 0.5697 -0.0089 0.8218 Bcc 0.0136 7.261 2.591 2.422 0.8204 -0.0532 -0.5694 Baa -0.0084 -4.488 -1.601 -1.497 0.0511 0.9985 -0.0201 10 H(1) Bbb -0.0056 -3.001 -1.071 -1.001 -0.4136 0.0394 0.9096 Bcc 0.0140 7.488 2.672 2.498 0.9090 -0.0381 0.4149 Baa -0.0143 -7.623 -2.720 -2.543 0.0504 0.9987 0.0000 11 H(1) Bbb -0.0140 -7.449 -2.658 -2.485 0.0396 -0.0020 0.9992 Bcc 0.0282 15.072 5.378 5.027 0.9979 -0.0503 -0.0396 Baa -0.0132 -7.035 -2.510 -2.347 0.9932 -0.0742 -0.0902 12 H(1) Bbb -0.0006 -0.326 -0.116 -0.109 0.0934 0.9682 0.2321 Bcc 0.0138 7.360 2.626 2.455 0.0701 -0.2389 0.9685 Baa -0.0132 -7.025 -2.507 -2.343 0.9932 -0.0743 -0.0901 13 H(1) Bbb -0.0006 -0.334 -0.119 -0.112 0.0481 0.9632 -0.2646 Bcc 0.0138 7.359 2.626 2.455 0.1065 0.2584 0.9601 Baa -0.0022 -1.152 -0.411 -0.384 -0.2322 0.7934 -0.5626 14 H(1) Bbb -0.0016 -0.853 -0.304 -0.285 0.3747 0.6068 0.7010 Bcc 0.0038 2.005 0.715 0.669 0.8976 -0.0480 -0.4382 Baa -0.0021 -1.097 -0.391 -0.366 -0.2953 0.7839 -0.5462 15 H(1) Bbb -0.0015 -0.825 -0.294 -0.275 0.1943 0.6090 0.7690 Bcc 0.0036 1.921 0.686 0.641 0.9354 0.1209 -0.3322 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jun 5 23:13:40 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.47569204D+00-5.32206437D-03 3.60789481D-01 Polarizability= 6.86241325D+01-5.54128870D-01 2.96461495D+01 -3.33765592D-01 2.95029500D+00 7.46356354D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279274 0.000010951 0.000761638 2 6 -0.000073660 -0.000025406 -0.000702568 3 6 0.000209500 -0.000038781 0.000012641 4 6 0.000007207 0.000020627 0.000720629 5 6 -0.000392281 -0.000064673 -0.000639124 6 7 0.000773874 0.000015819 -0.000012091 7 1 0.000256994 0.000006814 -0.000003307 8 1 0.000418322 0.000000432 -0.000004552 9 1 0.000201541 0.000005538 0.000043568 10 1 0.000240101 0.000003652 -0.000034739 11 1 0.000571893 0.000122704 -0.000193656 12 1 0.000007446 -0.000005737 -0.000033476 13 1 0.000025767 0.000006163 -0.000016851 14 1 -0.000108756 -0.000187773 0.000034594 15 1 0.000031053 0.000129671 0.000067294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773874 RMS 0.000286123 Leave Link 716 at Thu Jun 5 23:13:42 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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 Thu Jun 5 23:13:43 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9243457841 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 23:13:45 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 23:13:48 2008, MaxMem= 62914560 cpu: 0.8 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 227.9241501874 hartrees. Leave Link 303 at Thu Jun 5 23:13:49 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 23:13:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264355151130 DIIS: error= 6.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264355151130 IErMin= 1 ErrMin= 6.10D-04 ErrMax= 6.10D-04 EMaxC= 1.00D-01 BMatC= 9.22D-05 BMatP= 9.22D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.34D-04 MaxDP=3.66D-03 OVMax= 3.38D-03 Cycle 2 Pass 1 IDiag 1: E= -250.264401350392 Delta-E= -0.000046199262 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264401350392 IErMin= 2 ErrMin= 2.88D-04 ErrMax= 2.88D-04 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 9.22D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: 0.269D+00 0.731D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.268D+00 0.732D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.92D-05 MaxDP=5.85D-04 DE=-4.62D-05 OVMax= 8.88D-04 Cycle 3 Pass 1 IDiag 1: E= -250.264407424592 Delta-E= -0.000006074200 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264407424592 IErMin= 3 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 1.50D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.104D+00 0.320D+00 0.576D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.104D+00 0.320D+00 0.576D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=3.35D-04 DE=-6.07D-06 OVMax= 6.56D-04 Cycle 4 Pass 1 IDiag 1: E= -250.264407728304 Delta-E= -0.000000303712 Rises=F Damp=F DIIS: error= 9.09D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264407728304 IErMin= 4 ErrMin= 9.09D-05 ErrMax= 9.09D-05 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-02 0.146D-01 0.423D+00 0.564D+00 Coeff: -0.216D-02 0.146D-01 0.423D+00 0.564D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.18D-06 MaxDP=1.38D-04 DE=-3.04D-07 OVMax= 2.75D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264408067948 Delta-E= -0.000000339644 Rises=F Damp=F DIIS: error= 8.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264408067948 IErMin= 5 ErrMin= 8.75D-06 ErrMax= 8.75D-06 EMaxC= 1.00D-01 BMatC= 4.74D-09 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-02 0.739D-03 0.129D+00 0.181D+00 0.691D+00 Coeff: -0.196D-02 0.739D-03 0.129D+00 0.181D+00 0.691D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=3.89D-05 DE=-3.40D-07 OVMax= 9.90D-05 Cycle 6 Pass 1 IDiag 1: E= -250.264408072485 Delta-E= -0.000000004538 Rises=F Damp=F DIIS: error= 6.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264408072485 IErMin= 6 ErrMin= 6.17D-06 ErrMax= 6.17D-06 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 4.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-03-0.518D-02-0.734D-01-0.900D-01 0.517D+00 0.652D+00 Coeff: -0.533D-03-0.518D-02-0.734D-01-0.900D-01 0.517D+00 0.652D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=4.13D-05 DE=-4.54D-09 OVMax= 1.03D-04 Cycle 7 Pass 1 IDiag 1: E= -250.264408076320 Delta-E= -0.000000003835 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264408076320 IErMin= 7 ErrMin= 3.55D-06 ErrMax= 3.55D-06 EMaxC= 1.00D-01 BMatC= 5.82D-10 BMatP= 3.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-02-0.911D-03-0.716D-01-0.998D-01-0.149D+00 0.223D+00 Coeff-Com: 0.110D+01 Coeff: 0.101D-02-0.911D-03-0.716D-01-0.998D-01-0.149D+00 0.223D+00 Coeff: 0.110D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=4.09D-05 DE=-3.83D-09 OVMax= 1.02D-04 Cycle 8 Pass 1 IDiag 1: E= -250.264408077777 Delta-E= -0.000000001456 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264408077777 IErMin= 8 ErrMin= 1.32D-06 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 1.97D-10 BMatP= 5.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.663D-03 0.131D-03-0.317D-01-0.460D-01-0.157D+00 0.288D-01 Coeff-Com: 0.623D+00 0.583D+00 Coeff: 0.663D-03 0.131D-03-0.317D-01-0.460D-01-0.157D+00 0.288D-01 Coeff: 0.623D+00 0.583D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=9.59D-06 DE=-1.46D-09 OVMax= 2.35D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264408077907 Delta-E= -0.000000000131 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264408077907 IErMin= 9 ErrMin= 4.02D-07 ErrMax= 4.02D-07 EMaxC= 1.00D-01 BMatC= 2.18D-11 BMatP= 1.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.671D-05 0.797D-04 0.192D-02 0.240D-02-0.278D-01-0.375D-01 Coeff-Com: -0.653D-02 0.270D+00 0.797D+00 Coeff: 0.671D-05 0.797D-04 0.192D-02 0.240D-02-0.278D-01-0.375D-01 Coeff: -0.653D-02 0.270D+00 0.797D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=3.74D-06 DE=-1.31D-10 OVMax= 8.78D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264408077922 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 3.32D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264408077922 IErMin=10 ErrMin= 3.32D-08 ErrMax= 3.32D-08 EMaxC= 1.00D-01 BMatC= 3.88D-13 BMatP= 2.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.963D-05 0.246D-04 0.118D-02 0.162D-02-0.722D-02-0.137D-01 Coeff-Com: -0.124D-01 0.875D-01 0.287D+00 0.656D+00 Coeff: -0.963D-05 0.246D-04 0.118D-02 0.162D-02-0.722D-02-0.137D-01 Coeff: -0.124D-01 0.875D-01 0.287D+00 0.656D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=7.02D-09 MaxDP=1.09D-07 DE=-1.45D-11 OVMax= 1.71D-07 SCF Done: E(UB+HF-LYP) = -250.264408078 A.U. after 10 cycles Convg = 0.7016D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487084053061D+02 PE=-1.025451224741D+03 EE= 2.985542611699D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 23:14:11 2008, MaxMem= 62914560 cpu: 38.1 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 23 NBE= 22 NFC= 0 NFV= 0 NROrb= 72 NOA= 23 NOB= 22 NVA= 49 NVB= 50 Leave Link 801 at Thu Jun 5 23:14:12 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Thu Jun 5 23:14:27 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Jun 5 23:14:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914438. G2DrvN: will do 16 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 Thu Jun 5 23:15:48 2008, MaxMem= 62914560 cpu: 144.3 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 7712796. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 8.11D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.683527D+02 2 -0.563731D+00 0.296432D+02 3 -0.181378D+00 0.293989D+01 0.746952D+02 Isotropic polarizability for W= 0.000000 57.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Thu Jun 5 23:16:04 2008, MaxMem= 62914560 cpu: 30.0 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66278 -10.48209 -10.48078 -10.43658 -10.43628 Alpha occ. eigenvalues -- -10.43266 -1.24013 -1.03164 -1.02383 -0.88317 Alpha occ. eigenvalues -- -0.85552 -0.77419 -0.72912 -0.69359 -0.67539 Alpha occ. eigenvalues -- -0.66191 -0.64511 -0.60243 -0.58062 -0.55769 Alpha occ. eigenvalues -- -0.53645 -0.52109 -0.49414 Alpha virt. eigenvalues -- -0.26484 -0.24363 -0.09919 -0.05791 -0.03756 Alpha virt. eigenvalues -- -0.03227 -0.03071 -0.02217 -0.01114 -0.00520 Alpha virt. eigenvalues -- 0.01456 0.04132 0.07861 0.09176 0.09488 Alpha virt. eigenvalues -- 0.10429 0.15850 0.16454 0.16714 0.17324 Alpha virt. eigenvalues -- 0.18413 0.21368 0.22629 0.24291 0.25788 Alpha virt. eigenvalues -- 0.28329 0.30416 0.37582 0.42399 0.42472 Alpha virt. eigenvalues -- 0.42697 0.44635 0.48682 0.50101 0.57980 Alpha virt. eigenvalues -- 0.60588 0.67846 0.85424 0.86739 0.88833 Alpha virt. eigenvalues -- 0.91560 0.96666 1.00668 1.02778 1.03804 Alpha virt. eigenvalues -- 1.06505 1.17441 1.21800 1.39181 Beta occ. eigenvalues -- -14.64322 -10.48241 -10.48109 -10.43482 -10.43450 Beta occ. eigenvalues -- -10.43331 -1.21157 -1.02265 -1.01746 -0.87447 Beta occ. eigenvalues -- -0.84573 -0.75413 -0.72197 -0.68714 -0.66731 Beta occ. eigenvalues -- -0.64784 -0.61604 -0.59885 -0.57314 -0.55654 Beta occ. eigenvalues -- -0.51456 -0.49458 Beta virt. eigenvalues -- -0.39145 -0.25730 -0.24364 -0.09559 -0.05198 Beta virt. eigenvalues -- -0.03548 -0.03078 -0.02901 -0.01986 -0.00913 Beta virt. eigenvalues -- -0.00410 0.02036 0.04467 0.08009 0.09410 Beta virt. eigenvalues -- 0.09541 0.10630 0.15835 0.16623 0.16704 Beta virt. eigenvalues -- 0.17615 0.19147 0.21799 0.22671 0.25378 Beta virt. eigenvalues -- 0.25868 0.29889 0.31336 0.37780 0.42705 Beta virt. eigenvalues -- 0.42785 0.43877 0.45109 0.49583 0.52068 Beta virt. eigenvalues -- 0.58094 0.61796 0.68659 0.85629 0.86798 Beta virt. eigenvalues -- 0.88954 0.91723 0.97024 1.01091 1.03366 Beta virt. eigenvalues -- 1.04311 1.06580 1.17863 1.23040 1.40427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284574 0.441527 -0.069102 -0.028770 -0.181666 0.436252 2 C 0.441527 4.984974 0.510717 -0.036860 -0.029091 -0.032995 3 C -0.069102 0.510717 4.946870 0.510427 -0.068020 -0.036694 4 C -0.028770 -0.036860 0.510427 4.990341 0.431166 -0.029550 5 C -0.181666 -0.029091 -0.068020 0.431166 5.308249 0.429386 6 N 0.436252 -0.032995 -0.036694 -0.029550 0.429386 6.134289 7 H 0.004471 -0.023953 0.330134 -0.023779 0.004441 0.000162 8 H 0.313978 -0.020693 0.003053 -0.000597 0.003962 -0.014288 9 H -0.023057 0.327561 -0.014790 0.002577 0.001258 0.003125 10 H 0.001226 0.002649 -0.015054 0.327856 -0.024335 0.003272 11 H 0.004141 -0.000663 0.003086 -0.018548 0.304985 -0.013073 12 H 0.002585 0.000210 -0.000015 0.000201 0.002469 0.002011 13 H 0.002540 0.000205 -0.000014 0.000190 0.002365 0.001924 14 H 0.000008 -0.000001 0.000003 0.000362 -0.001208 0.000087 15 H 0.000005 -0.000001 0.000007 0.000475 -0.001372 0.000071 7 8 9 10 11 12 1 C 0.004471 0.313978 -0.023057 0.001226 0.004141 0.002585 2 C -0.023953 -0.020693 0.327561 0.002649 -0.000663 0.000210 3 C 0.330134 0.003053 -0.014790 -0.015054 0.003086 -0.000015 4 C -0.023779 -0.000597 0.002577 0.327856 -0.018548 0.000201 5 C 0.004441 0.003962 0.001258 -0.024335 0.304985 0.002469 6 N 0.000162 -0.014288 0.003125 0.003272 -0.013073 0.002011 7 H 0.415121 -0.000038 -0.001748 -0.001734 -0.000039 0.000000 8 H -0.000038 0.385728 -0.000499 0.000002 -0.000072 -0.000021 9 H -0.001748 -0.000499 0.407190 -0.000067 0.000002 0.000000 10 H -0.001734 0.000002 -0.000067 0.407549 -0.000291 0.000000 11 H -0.000039 -0.000072 0.000002 -0.000291 0.389137 -0.000025 12 H 0.000000 -0.000021 0.000000 0.000000 -0.000025 0.592320 13 H 0.000000 -0.000019 0.000000 0.000000 -0.000028 0.386663 14 H 0.000000 0.000000 0.000000 0.000026 0.005966 0.000012 15 H 0.000000 0.000000 0.000000 0.000053 0.006259 0.000000 13 14 15 1 C 0.002540 0.000008 0.000005 2 C 0.000205 -0.000001 -0.000001 3 C -0.000014 0.000003 0.000007 4 C 0.000190 0.000362 0.000475 5 C 0.002365 -0.001208 -0.001372 6 N 0.001924 0.000087 0.000071 7 H 0.000000 0.000000 0.000000 8 H -0.000019 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000026 0.000053 11 H -0.000028 0.005966 0.006259 12 H 0.386663 0.000012 0.000000 13 H 0.575124 0.000009 -0.000001 14 H 0.000009 0.582042 0.394350 15 H -0.000001 0.394350 0.601080 Mulliken atomic charges: 1 1 C -0.188713 2 C -0.123586 3 C -0.100609 4 C -0.125493 5 C -0.182591 6 N 0.116020 7 H 0.296961 8 H 0.329505 9 H 0.298447 10 H 0.298848 11 H 0.319163 12 H 0.013588 13 H 0.031043 14 H 0.018344 15 H -0.000926 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.140792 2 C 0.174861 3 C 0.196351 4 C 0.173355 5 C 0.153990 6 N 0.160651 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.062719 0.023479 0.004583 -0.000543 0.008004 -0.040173 2 C 0.023479 0.099401 -0.009395 0.003791 -0.000677 -0.015026 3 C 0.004583 -0.009395 -0.046799 -0.009348 0.004580 0.001669 4 C -0.000543 0.003791 -0.009348 0.101933 0.022508 -0.015352 5 C 0.008004 -0.000677 0.004580 0.022508 -0.061389 -0.041160 6 N -0.040173 -0.015026 0.001669 -0.015352 -0.041160 0.991317 7 H -0.000306 -0.001718 0.006894 -0.001726 -0.000321 -0.000453 8 H 0.012510 -0.008621 0.000229 -0.000194 -0.000176 -0.007650 9 H -0.000387 -0.003381 -0.000982 0.000127 -0.000012 0.001206 10 H -0.000024 0.000141 -0.001006 -0.003224 -0.000227 0.001182 11 H -0.000214 -0.000169 0.000213 -0.008734 0.013293 -0.007607 12 H -0.000094 -0.000062 0.000007 -0.000064 -0.000084 -0.008626 13 H -0.000090 -0.000061 0.000006 -0.000061 -0.000082 -0.008450 14 H 0.000001 0.000000 0.000000 0.000024 -0.000017 0.000021 15 H 0.000001 0.000000 0.000000 0.000039 -0.000025 0.000016 7 8 9 10 11 12 1 C -0.000306 0.012510 -0.000387 -0.000024 -0.000214 -0.000094 2 C -0.001718 -0.008621 -0.003381 0.000141 -0.000169 -0.000062 3 C 0.006894 0.000229 -0.000982 -0.001006 0.000213 0.000007 4 C -0.001726 -0.000194 0.000127 -0.003224 -0.008734 -0.000064 5 C -0.000321 -0.000176 -0.000012 -0.000227 0.013293 -0.000084 6 N -0.000453 -0.007650 0.001206 0.001182 -0.007607 -0.008626 7 H 0.008043 -0.000011 -0.000571 -0.000561 -0.000011 0.000000 8 H -0.000011 0.036815 0.001123 0.000002 0.000029 0.000234 9 H -0.000571 0.001123 0.014947 0.000012 0.000002 0.000000 10 H -0.000561 0.000002 0.000012 0.014444 0.001088 0.000000 11 H -0.000011 0.000029 0.000002 0.001088 0.036583 0.000229 12 H 0.000000 0.000234 0.000000 0.000000 0.000229 0.014524 13 H 0.000000 0.000234 0.000000 0.000000 0.000218 0.009102 14 H 0.000000 0.000000 0.000000 -0.000002 -0.000287 -0.000003 15 H 0.000000 0.000000 0.000000 -0.000005 -0.000314 -0.000002 13 14 15 1 C -0.000090 0.000001 0.000001 2 C -0.000061 0.000000 0.000000 3 C 0.000006 0.000000 0.000000 4 C -0.000061 0.000024 0.000039 5 C -0.000082 -0.000017 -0.000025 6 N -0.008450 0.000021 0.000016 7 H 0.000000 0.000000 0.000000 8 H 0.000234 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000002 -0.000005 11 H 0.000218 -0.000287 -0.000314 12 H 0.009102 -0.000003 -0.000002 13 H 0.014332 -0.000003 -0.000001 14 H -0.000003 0.000469 0.000296 15 H -0.000001 0.000296 0.000506 Mulliken atomic spin densities: 1 1 C -0.055973 2 C 0.087702 3 C -0.049349 4 C 0.089176 5 C -0.055785 6 N 0.850911 7 H 0.009258 8 H 0.034524 9 H 0.012083 10 H 0.011822 11 H 0.034320 12 H 0.015161 13 H 0.015144 14 H 0.000497 15 H 0.000510 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.018224 2 C -0.003015 3 C 0.079408 4 C -0.002540 5 C -0.035025 6 N 0.198426 7 H 0.142037 8 H 0.197732 9 H 0.131644 10 H 0.130986 11 H 0.233632 12 H -0.028112 13 H -0.013295 14 H 0.002368 15 H -0.016021 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.179507 2 C 0.128629 3 C 0.221445 4 C 0.128446 5 C 0.184953 6 N 0.157019 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 984.5592 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9664 Y= -0.1532 Z= 0.9041 Tot= 6.0364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2585 YY= -38.5672 ZZ= -22.3991 XY= -1.0060 XZ= 0.3451 YZ= 0.5736 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.4831 YY= -13.8256 ZZ= 2.3425 XY= -1.0060 XZ= 0.3451 YZ= 0.5736 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -83.0613 YYY= -0.1620 ZZZ= 3.3891 XYY= -52.7744 XXY= -1.8735 XXZ= -2.8473 XZZ= -31.4866 YZZ= -1.2621 YYZ= -5.6600 XYZ= 0.9489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -600.0449 YYYY= -42.0352 ZZZZ= -381.8665 XXXY= 1.1129 XXXZ= 30.7886 YYYX= 5.2792 YYYZ= -2.4571 ZZZX= 46.6114 ZZZY= 4.0936 XXYY= -152.4057 XXZZ= -160.9638 YYZZ= -85.0113 XXYZ= 2.5186 YYXZ= 8.0106 ZZXY= -4.5063 N-N= 2.279241501874D+02 E-N=-1.025451218953D+03 KE= 2.487084053061D+02 Exact polarizability: 68.353 -0.564 29.643 -0.181 2.940 74.695 Approx polarizability: 117.433 -2.104 38.273 0.345 4.657 119.180 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01552 -17.44783 -6.22582 -5.81997 2 C(13) 0.03241 36.43777 13.00190 12.15433 3 C(13) -0.01292 -14.52412 -5.18257 -4.84472 4 C(13) 0.03312 37.23286 13.28561 12.41955 5 C(13) -0.01458 -16.38824 -5.84773 -5.46653 6 N(14) 0.45736 147.77673 52.73041 49.29301 7 H(1) 0.00488 21.79956 7.77862 7.27155 8 H(1) 0.01663 74.35064 26.53016 24.80070 9 H(1) 0.00552 24.69026 8.81010 8.23579 10 H(1) 0.00547 24.43837 8.72022 8.15176 11 H(1) 0.01705 76.19049 27.18666 25.41441 12 H(1) 0.01052 47.03335 16.78267 15.68864 13 H(1) 0.01048 46.86455 16.72244 15.63233 14 H(1) 0.00040 1.78149 0.63568 0.59424 15 H(1) 0.00040 1.76725 0.63060 0.58949 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.016458 -0.110968 0.094510 2 Atom -0.068758 -0.034423 0.103181 3 Atom 0.017499 -0.050954 0.033455 4 Atom -0.062618 -0.035056 0.097674 5 Atom 0.038449 -0.111559 0.073111 6 Atom -0.973211 -0.775729 1.748939 7 Atom 0.000581 -0.003256 0.002675 8 Atom 0.026927 -0.013969 -0.012958 9 Atom 0.007506 -0.008172 0.000666 10 Atom 0.010422 -0.008287 -0.002134 11 Atom 0.027914 -0.014085 -0.013829 12 Atom -0.012974 0.000226 0.012748 13 Atom -0.012889 0.000382 0.012507 14 Atom 0.002707 -0.001963 -0.000744 15 Atom 0.002937 -0.001807 -0.001130 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007844 -0.066473 0.006963 2 Atom 0.001689 -0.006299 0.003065 3 Atom -0.003488 0.001300 0.001884 4 Atom 0.001996 0.034943 0.000412 5 Atom -0.006184 0.074487 -0.000632 6 Atom 0.015058 0.234092 0.041841 7 Atom -0.000197 0.000173 0.000079 8 Atom -0.002171 -0.005657 0.000333 9 Atom -0.001004 -0.008960 0.000648 10 Atom -0.000783 0.007394 -0.000254 11 Atom -0.002171 -0.001516 0.000110 12 Atom 0.000695 0.002098 -0.003423 13 Atom 0.001331 0.002591 0.003475 14 Atom -0.000148 -0.002192 0.000331 15 Atom 0.000683 -0.001692 -0.000023 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1115 -14.962 -5.339 -4.991 0.0525 0.9985 -0.0168 1 C(13) Bbb -0.0215 -2.882 -1.028 -0.961 0.8660 -0.0371 0.4986 Bcc 0.1330 17.844 6.367 5.952 -0.4972 0.0407 0.8667 Baa -0.0691 -9.270 -3.308 -3.092 0.9979 -0.0519 0.0374 2 C(13) Bbb -0.0344 -4.615 -1.647 -1.540 0.0527 0.9984 -0.0198 Bcc 0.1035 13.886 4.955 4.632 -0.0363 0.0218 0.9991 Baa -0.0512 -6.867 -2.450 -2.291 0.0511 0.9984 -0.0230 3 C(13) Bbb 0.0176 2.360 0.842 0.787 0.9958 -0.0527 -0.0753 Bcc 0.0336 4.508 1.608 1.504 0.0764 0.0191 0.9969 Baa -0.0700 -9.394 -3.352 -3.133 0.9776 -0.0534 -0.2036 4 C(13) Bbb -0.0350 -4.691 -1.674 -1.565 0.0511 0.9986 -0.0166 Bcc 0.1050 14.085 5.026 4.698 0.2042 0.0058 0.9789 Baa -0.1119 -15.010 -5.356 -5.007 0.0492 0.9987 -0.0164 5 C(13) Bbb -0.0205 -2.748 -0.981 -0.917 0.7813 -0.0487 -0.6222 Bcc 0.1323 17.758 6.336 5.923 0.6222 -0.0178 0.7827 Baa -0.9938 -38.329 -13.677 -12.785 0.9951 -0.0526 -0.0841 6 N(14) Bbb -0.7759 -29.923 -10.677 -9.981 0.0510 0.9985 -0.0213 Bcc 1.7696 68.251 24.354 22.766 0.0851 0.0169 0.9962 Baa -0.0033 -1.743 -0.622 -0.582 0.0518 0.9985 -0.0148 7 H(1) Bbb 0.0006 0.308 0.110 0.103 0.9954 -0.0528 -0.0802 Bcc 0.0027 1.435 0.512 0.479 0.0809 0.0105 0.9967 Baa -0.0141 -7.516 -2.682 -2.507 0.0396 0.9947 -0.0949 8 H(1) Bbb -0.0137 -7.332 -2.616 -2.446 0.1419 0.0884 0.9859 Bcc 0.0278 14.849 5.298 4.953 0.9891 -0.0525 -0.1376 Baa -0.0082 -4.395 -1.568 -1.466 0.0522 0.9984 -0.0201 9 H(1) Bbb -0.0055 -2.937 -1.048 -0.980 0.5665 -0.0130 0.8240 Bcc 0.0137 7.332 2.616 2.446 0.8224 -0.0544 -0.5662 Baa -0.0083 -4.440 -1.584 -1.481 0.0483 0.9987 -0.0168 10 H(1) Bbb -0.0056 -2.963 -1.057 -0.988 -0.4184 0.0355 0.9076 Bcc 0.0139 7.402 2.641 2.469 0.9070 -0.0368 0.4195 Baa -0.0142 -7.576 -2.703 -2.527 0.0476 0.9937 -0.1016 11 H(1) Bbb -0.0139 -7.406 -2.643 -2.470 0.0412 0.0997 0.9942 Bcc 0.0281 14.983 5.346 4.998 0.9980 -0.0515 -0.0362 Baa -0.0132 -7.052 -2.516 -2.352 0.9932 -0.0743 -0.0900 12 H(1) Bbb -0.0005 -0.286 -0.102 -0.095 0.0936 0.9676 0.2345 Bcc 0.0138 7.338 2.618 2.448 0.0697 -0.2413 0.9679 Baa -0.0132 -7.055 -2.518 -2.353 0.9932 -0.0742 -0.0900 13 H(1) Bbb -0.0005 -0.274 -0.098 -0.091 0.0478 0.9627 -0.2664 Bcc 0.0137 7.329 2.615 2.445 0.1064 0.2603 0.9596 Baa -0.0021 -1.142 -0.407 -0.381 -0.2165 0.8173 -0.5339 14 H(1) Bbb -0.0016 -0.878 -0.313 -0.293 0.3837 0.5741 0.7233 Bcc 0.0038 2.019 0.721 0.674 0.8977 -0.0483 -0.4380 Baa -0.0020 -1.085 -0.387 -0.362 -0.2862 0.8081 -0.5148 15 H(1) Bbb -0.0016 -0.850 -0.303 -0.283 0.2081 0.5769 0.7899 Bcc 0.0036 1.935 0.690 0.645 0.9353 0.1190 -0.3333 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jun 5 23:16:06 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.34734739D+00-6.02827988D-02 3.55701633D-01 Polarizability= 6.83526587D+01-5.63731405D-01 2.96432478D+01 -1.81378460D-01 2.93989063D+00 7.46952092D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104916 -0.000127098 0.000145397 2 6 0.000021771 0.000162024 -0.000082466 3 6 0.000029754 -0.000017181 -0.000005830 4 6 -0.000025083 0.000189741 0.000047935 5 6 -0.000009765 -0.000202649 -0.000064364 6 7 0.000092384 0.000013132 -0.000013480 7 1 -0.000007310 -0.000343563 0.000004452 8 1 0.000016584 -0.000417856 -0.000019702 9 1 -0.000006051 -0.000341806 0.000010149 10 1 0.000001112 -0.000338354 -0.000009455 11 1 -0.000009335 -0.000269316 0.000003060 12 1 -0.000003497 0.000008425 0.000080890 13 1 -0.000009836 -0.000109273 -0.000089489 14 1 0.000072523 -0.000105007 -0.000019203 15 1 -0.000058335 0.000009057 0.000012106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417856 RMS 0.000135045 Leave Link 716 at Thu Jun 5 23:16:08 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 23:16:09 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9243457841 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 23:16:11 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 23:16:13 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 227.9245413809 hartrees. Leave Link 303 at Thu Jun 5 23:16:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 23:16:17 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.264339022251 DIIS: error= 6.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.264339022251 IErMin= 1 ErrMin= 6.10D-04 ErrMax= 6.10D-04 EMaxC= 1.00D-01 BMatC= 9.22D-05 BMatP= 9.22D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.34D-04 MaxDP=3.67D-03 OVMax= 3.38D-03 Cycle 2 Pass 1 IDiag 1: E= -250.264385220640 Delta-E= -0.000046198389 Rises=F Damp=F DIIS: error= 2.88D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.264385220640 IErMin= 2 ErrMin= 2.88D-04 ErrMax= 2.88D-04 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 9.22D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.88D-03 Coeff-Com: 0.269D+00 0.731D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.268D+00 0.732D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.92D-05 MaxDP=5.90D-04 DE=-4.62D-05 OVMax= 8.89D-04 Cycle 3 Pass 1 IDiag 1: E= -250.264391295017 Delta-E= -0.000006074378 Rises=F Damp=F DIIS: error= 1.23D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.264391295017 IErMin= 3 ErrMin= 1.23D-04 ErrMax= 1.23D-04 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 1.50D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.23D-03 Coeff-Com: 0.104D+00 0.321D+00 0.576D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.104D+00 0.320D+00 0.576D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.84D-05 MaxDP=3.36D-04 DE=-6.07D-06 OVMax= 6.57D-04 Cycle 4 Pass 1 IDiag 1: E= -250.264391599845 Delta-E= -0.000000304828 Rises=F Damp=F DIIS: error= 9.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.264391599845 IErMin= 4 ErrMin= 9.08D-05 ErrMax= 9.08D-05 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-02 0.146D-01 0.423D+00 0.564D+00 Coeff: -0.214D-02 0.146D-01 0.423D+00 0.564D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=8.18D-06 MaxDP=1.39D-04 DE=-3.05D-07 OVMax= 2.75D-04 Cycle 5 Pass 1 IDiag 1: E= -250.264391939649 Delta-E= -0.000000339804 Rises=F Damp=F DIIS: error= 8.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.264391939649 IErMin= 5 ErrMin= 8.78D-06 ErrMax= 8.78D-06 EMaxC= 1.00D-01 BMatC= 4.91D-09 BMatP= 1.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.198D-02 0.922D-03 0.133D+00 0.187D+00 0.680D+00 Coeff: -0.198D-02 0.922D-03 0.133D+00 0.187D+00 0.680D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=3.84D-05 DE=-3.40D-07 OVMax= 9.79D-05 Cycle 6 Pass 1 IDiag 1: E= -250.264391944187 Delta-E= -0.000000004538 Rises=F Damp=F DIIS: error= 6.21D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.264391944187 IErMin= 6 ErrMin= 6.21D-06 ErrMax= 6.21D-06 EMaxC= 1.00D-01 BMatC= 3.90D-09 BMatP= 4.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.529D-03-0.519D-02-0.738D-01-0.907D-01 0.508D+00 0.663D+00 Coeff: -0.529D-03-0.519D-02-0.738D-01-0.907D-01 0.508D+00 0.663D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=4.20D-05 DE=-4.54D-09 OVMax= 1.05D-04 Cycle 7 Pass 1 IDiag 1: E= -250.264391948080 Delta-E= -0.000000003894 Rises=F Damp=F DIIS: error= 3.55D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.264391948080 IErMin= 7 ErrMin= 3.55D-06 ErrMax= 3.55D-06 EMaxC= 1.00D-01 BMatC= 5.82D-10 BMatP= 3.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-03-0.100D-02-0.719D-01-0.100D+00-0.137D+00 0.225D+00 Coeff-Com: 0.108D+01 Coeff: 0.987D-03-0.100D-02-0.719D-01-0.100D+00-0.137D+00 0.225D+00 Coeff: 0.108D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=4.04D-05 DE=-3.89D-09 OVMax= 1.00D-04 Cycle 8 Pass 1 IDiag 1: E= -250.264391949518 Delta-E= -0.000000001438 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.264391949518 IErMin= 8 ErrMin= 1.46D-06 ErrMax= 1.46D-06 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 5.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.689D-03 0.138D-03-0.329D-01-0.478D-01-0.160D+00 0.256D-01 Coeff-Com: 0.647D+00 0.567D+00 Coeff: 0.689D-03 0.138D-03-0.329D-01-0.478D-01-0.160D+00 0.256D-01 Coeff: 0.647D+00 0.567D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=3.27D-07 MaxDP=1.01D-05 DE=-1.44D-09 OVMax= 2.48D-05 Cycle 9 Pass 1 IDiag 1: E= -250.264391949671 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 3.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.264391949671 IErMin= 9 ErrMin= 3.72D-07 ErrMax= 3.72D-07 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.537D-05 0.687D-04 0.233D-02 0.302D-02-0.245D-01-0.384D-01 Coeff-Com: -0.157D-01 0.233D+00 0.841D+00 Coeff: -0.537D-05 0.687D-04 0.233D-02 0.302D-02-0.245D-01-0.384D-01 Coeff: -0.157D-01 0.233D+00 0.841D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=1.18D-07 MaxDP=3.89D-06 DE=-1.52D-10 OVMax= 9.15D-06 Cycle 10 Pass 1 IDiag 1: E= -250.264391949680 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.57D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.264391949680 IErMin=10 ErrMin= 2.57D-08 ErrMax= 2.57D-08 EMaxC= 1.00D-01 BMatC= 1.61D-13 BMatP= 1.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.787D-05 0.176D-04 0.848D-03 0.118D-02-0.385D-02-0.878D-02 Coeff-Com: -0.904D-02 0.467D-01 0.187D+00 0.786D+00 Coeff: -0.787D-05 0.176D-04 0.848D-03 0.118D-02-0.385D-02-0.878D-02 Coeff: -0.904D-02 0.467D-01 0.187D+00 0.786D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.103 Goal= None Shift= 0.000 RMSDP=5.97D-09 MaxDP=9.66D-08 DE=-9.21D-12 OVMax= 2.13D-07 SCF Done: E(UB+HF-LYP) = -250.264391950 A.U. after 10 cycles Convg = 0.5972D-08 -V/T = 2.0063 S**2 = 0.7575 KE= 2.487084889478D+02 PE=-1.025451992378D+03 EE= 2.985545700999D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7575, after 0.7500 Leave Link 502 at Thu Jun 5 23:16:37 2008, MaxMem= 62914560 cpu: 38.2 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 23 NBE= 22 NFC= 0 NFV= 0 NROrb= 72 NOA= 23 NOB= 22 NVA= 49 NVB= 50 Leave Link 801 at Thu Jun 5 23:16:39 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Thu Jun 5 23:16:40 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Jun 5 23:16:42 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914438. G2DrvN: will do 16 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 Thu Jun 5 23:17:56 2008, MaxMem= 62914560 cpu: 144.3 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 7712796. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.683660D+02 2 -0.559238D+00 0.296443D+02 3 -0.194538D+00 0.297475D+01 0.746838D+02 Isotropic polarizability for W= 0.000000 57.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Thu Jun 5 23:18:12 2008, MaxMem= 62914560 cpu: 29.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66281 -10.48201 -10.48092 -10.43646 -10.43642 Alpha occ. eigenvalues -- -10.43264 -1.24017 -1.03164 -1.02386 -0.88319 Alpha occ. eigenvalues -- -0.85553 -0.77421 -0.72915 -0.69360 -0.67541 Alpha occ. eigenvalues -- -0.66195 -0.64509 -0.60242 -0.58076 -0.55731 Alpha occ. eigenvalues -- -0.53647 -0.52108 -0.49417 Alpha virt. eigenvalues -- -0.26486 -0.24365 -0.09920 -0.05787 -0.03755 Alpha virt. eigenvalues -- -0.03240 -0.03087 -0.02206 -0.01092 -0.00506 Alpha virt. eigenvalues -- 0.01464 0.04114 0.07871 0.09183 0.09482 Alpha virt. eigenvalues -- 0.10429 0.15847 0.16427 0.16739 0.17312 Alpha virt. eigenvalues -- 0.18409 0.21368 0.22627 0.24289 0.25788 Alpha virt. eigenvalues -- 0.28329 0.30416 0.37579 0.42397 0.42488 Alpha virt. eigenvalues -- 0.42671 0.44640 0.48679 0.50096 0.58021 Alpha virt. eigenvalues -- 0.60572 0.67840 0.85438 0.86745 0.88812 Alpha virt. eigenvalues -- 0.91562 0.96687 1.00669 1.02774 1.03786 Alpha virt. eigenvalues -- 1.06534 1.17434 1.21796 1.39179 Beta occ. eigenvalues -- -14.64326 -10.48234 -10.48123 -10.43471 -10.43461 Beta occ. eigenvalues -- -10.43329 -1.21161 -1.02265 -1.01749 -0.87448 Beta occ. eigenvalues -- -0.84574 -0.75414 -0.72200 -0.68714 -0.66733 Beta occ. eigenvalues -- -0.64788 -0.61601 -0.59884 -0.57330 -0.55613 Beta occ. eigenvalues -- -0.51455 -0.49461 Beta virt. eigenvalues -- -0.39151 -0.25731 -0.24366 -0.09561 -0.05191 Beta virt. eigenvalues -- -0.03549 -0.03094 -0.02914 -0.01968 -0.00892 Beta virt. eigenvalues -- -0.00402 0.02044 0.04450 0.08019 0.09409 Beta virt. eigenvalues -- 0.09542 0.10629 0.15831 0.16581 0.16743 Beta virt. eigenvalues -- 0.17603 0.19147 0.21797 0.22669 0.25376 Beta virt. eigenvalues -- 0.25868 0.29888 0.31337 0.37776 0.42711 Beta virt. eigenvalues -- 0.42787 0.43859 0.45114 0.49580 0.52063 Beta virt. eigenvalues -- 0.58132 0.61781 0.68652 0.85643 0.86805 Beta virt. eigenvalues -- 0.88933 0.91725 0.97046 1.01094 1.03363 Beta virt. eigenvalues -- 1.04292 1.06608 1.17856 1.23037 1.40424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284339 0.441385 -0.068984 -0.028742 -0.181828 0.436373 2 C 0.441385 4.984454 0.510707 -0.036820 -0.029071 -0.032922 3 C -0.068984 0.510707 4.946685 0.510408 -0.068081 -0.036688 4 C -0.028742 -0.036820 0.510408 4.990899 0.431081 -0.029621 5 C -0.181828 -0.029071 -0.068081 0.431081 5.309743 0.429105 6 N 0.436373 -0.032922 -0.036688 -0.029621 0.429105 6.134501 7 H 0.004473 -0.023866 0.330151 -0.023857 0.004437 0.000162 8 H 0.313996 -0.020645 0.003053 -0.000593 0.003950 -0.014319 9 H -0.023001 0.327599 -0.014823 0.002574 0.001260 0.003120 10 H 0.001228 0.002649 -0.014972 0.327766 -0.024429 0.003283 11 H 0.004171 -0.000670 0.003079 -0.018621 0.304758 -0.012962 12 H 0.002481 0.000202 -0.000015 0.000195 0.002416 0.001916 13 H 0.002592 0.000210 -0.000015 0.000198 0.002462 0.002002 14 H 0.000009 -0.000001 0.000003 0.000362 -0.001265 0.000097 15 H 0.000006 -0.000001 0.000007 0.000448 -0.001370 0.000076 7 8 9 10 11 12 1 C 0.004473 0.313996 -0.023001 0.001228 0.004171 0.002481 2 C -0.023866 -0.020645 0.327599 0.002649 -0.000670 0.000202 3 C 0.330151 0.003053 -0.014823 -0.014972 0.003079 -0.000015 4 C -0.023857 -0.000593 0.002574 0.327766 -0.018621 0.000195 5 C 0.004437 0.003950 0.001260 -0.024429 0.304758 0.002416 6 N 0.000162 -0.014319 0.003120 0.003283 -0.012962 0.001916 7 H 0.414851 -0.000038 -0.001750 -0.001734 -0.000039 0.000000 8 H -0.000038 0.385139 -0.000507 0.000002 -0.000072 -0.000018 9 H -0.001750 -0.000507 0.406276 -0.000067 0.000002 0.000000 10 H -0.001734 0.000002 -0.000067 0.408341 -0.000273 0.000000 11 H -0.000039 -0.000072 0.000002 -0.000273 0.389965 -0.000025 12 H 0.000000 -0.000018 0.000000 0.000000 -0.000025 0.574638 13 H 0.000000 -0.000019 0.000000 0.000000 -0.000031 0.386680 14 H 0.000000 0.000000 0.000000 0.000027 0.006191 0.000012 15 H 0.000000 0.000000 0.000000 0.000052 0.006201 0.000000 13 14 15 1 C 0.002592 0.000009 0.000006 2 C 0.000210 -0.000001 -0.000001 3 C -0.000015 0.000003 0.000007 4 C 0.000198 0.000362 0.000448 5 C 0.002462 -0.001265 -0.001370 6 N 0.002002 0.000097 0.000076 7 H 0.000000 0.000000 0.000000 8 H -0.000019 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000027 0.000052 11 H -0.000031 0.006191 0.006201 12 H 0.386680 0.000012 0.000000 13 H 0.592867 0.000009 -0.000001 14 H 0.000009 0.596724 0.394319 15 H -0.000001 0.394319 0.586204 Mulliken atomic charges: 1 1 C -0.188497 2 C -0.123209 3 C -0.100515 4 C -0.125678 5 C -0.183167 6 N 0.115877 7 H 0.297210 8 H 0.330069 9 H 0.299319 10 H 0.298127 11 H 0.318327 12 H 0.031516 13 H 0.013045 14 H 0.003514 15 H 0.014061 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.141572 2 C 0.176109 3 C 0.196695 4 C 0.172450 5 C 0.152736 6 N 0.160438 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.062624 0.023510 0.004580 -0.000531 0.008001 -0.040243 2 C 0.023510 0.099450 -0.009386 0.003791 -0.000680 -0.015052 3 C 0.004580 -0.009386 -0.046770 -0.009375 0.004583 0.001672 4 C -0.000531 0.003791 -0.009375 0.101832 0.022535 -0.015336 5 C 0.008001 -0.000680 0.004583 0.022535 -0.061439 -0.041107 6 N -0.040243 -0.015052 0.001672 -0.015336 -0.041107 0.991253 7 H -0.000305 -0.001718 0.006899 -0.001727 -0.000322 -0.000453 8 H 0.012532 -0.008601 0.000229 -0.000193 -0.000176 -0.007634 9 H -0.000389 -0.003333 -0.000980 0.000128 -0.000012 0.001204 10 H -0.000025 0.000140 -0.001010 -0.003259 -0.000228 0.001185 11 H -0.000215 -0.000171 0.000213 -0.008747 0.013264 -0.007617 12 H -0.000089 -0.000060 0.000006 -0.000062 -0.000083 -0.008449 13 H -0.000091 -0.000062 0.000006 -0.000063 -0.000087 -0.008615 14 H 0.000001 0.000000 0.000000 0.000025 -0.000018 0.000021 15 H 0.000001 0.000000 0.000000 0.000038 -0.000023 0.000015 7 8 9 10 11 12 1 C -0.000305 0.012532 -0.000389 -0.000025 -0.000215 -0.000089 2 C -0.001718 -0.008601 -0.003333 0.000140 -0.000171 -0.000060 3 C 0.006899 0.000229 -0.000980 -0.001010 0.000213 0.000006 4 C -0.001727 -0.000193 0.000128 -0.003259 -0.008747 -0.000062 5 C -0.000322 -0.000176 -0.000012 -0.000228 0.013264 -0.000083 6 N -0.000453 -0.007634 0.001204 0.001185 -0.007617 -0.008449 7 H 0.008044 -0.000011 -0.000569 -0.000563 -0.000011 0.000000 8 H -0.000011 0.036774 0.001118 0.000002 0.000029 0.000228 9 H -0.000569 0.001118 0.014907 0.000012 0.000002 0.000000 10 H -0.000563 0.000002 0.000012 0.014499 0.001092 0.000000 11 H -0.000011 0.000029 0.000002 0.001092 0.036613 0.000224 12 H 0.000000 0.000228 0.000000 0.000000 0.000224 0.014277 13 H 0.000000 0.000239 0.000000 0.000000 0.000223 0.009089 14 H 0.000000 0.000000 0.000000 -0.000002 -0.000293 -0.000003 15 H 0.000000 0.000000 0.000000 -0.000005 -0.000312 -0.000002 13 14 15 1 C -0.000091 0.000001 0.000001 2 C -0.000062 0.000000 0.000000 3 C 0.000006 0.000000 0.000000 4 C -0.000063 0.000025 0.000038 5 C -0.000087 -0.000018 -0.000023 6 N -0.008615 0.000021 0.000015 7 H 0.000000 0.000000 0.000000 8 H 0.000239 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000002 -0.000005 11 H 0.000223 -0.000293 -0.000312 12 H 0.009089 -0.000003 -0.000002 13 H 0.014538 -0.000003 -0.000001 14 H -0.000003 0.000474 0.000298 15 H -0.000001 0.000298 0.000508 Mulliken atomic spin densities: 1 1 C -0.055888 2 C 0.087827 3 C -0.049334 4 C 0.089054 5 C -0.055793 6 N 0.850842 7 H 0.009264 8 H 0.034538 9 H 0.012088 10 H 0.011840 11 H 0.034296 12 H 0.015076 13 H 0.015174 14 H 0.000499 15 H 0.000516 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.018052 2 C -0.002767 3 C 0.079369 4 C -0.002574 5 C -0.035433 6 N 0.198012 7 H 0.142316 8 H 0.198367 9 H 0.132538 10 H 0.130279 11 H 0.233148 12 H -0.013083 13 H -0.028329 14 H -0.011063 15 H -0.002730 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.180316 2 C 0.129771 3 C 0.221686 4 C 0.127706 5 C 0.183922 6 N 0.156600 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 984.5708 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9610 Y= 0.1315 Z= 0.9325 Tot= 6.0349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1684 YY= -38.5687 ZZ= -22.5033 XY= -0.5438 XZ= 0.4069 YZ= 0.3878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5784 YY= -13.8219 ZZ= 2.2435 XY= -0.5438 XZ= 0.4069 YZ= 0.3878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -82.1930 YYY= 0.2435 ZZZ= 3.8748 XYY= -52.7957 XXY= -0.2586 XXZ= -2.6613 XZZ= -31.9499 YZZ= -0.0126 YYZ= -5.6297 XYZ= 0.4438 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -593.3803 YYYY= -42.0387 ZZZZ= -383.4596 XXXY= 7.5454 XXXZ= 30.9140 YYYX= 5.8905 YYYZ= -2.6029 ZZZX= 48.5096 ZZZY= 1.4721 XXYY= -152.3626 XXZZ= -162.9401 YYZZ= -85.0815 XXYZ= 0.3040 YYXZ= 8.0036 ZZXY= -2.3089 N-N= 2.279245413809D+02 E-N=-1.025451989325D+03 KE= 2.487084889478D+02 Exact polarizability: 68.366 -0.559 29.644 -0.195 2.975 74.684 Approx polarizability: 117.444 -2.099 38.275 0.326 4.701 119.185 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01554 -17.46897 -6.23336 -5.82702 2 C(13) 0.03238 36.40649 12.99074 12.14390 3 C(13) -0.01292 -14.52280 -5.18209 -4.84428 4 C(13) 0.03310 37.21302 13.27853 12.41293 5 C(13) -0.01459 -16.40135 -5.85241 -5.47090 6 N(14) 0.45719 147.72121 52.71060 49.27449 7 H(1) 0.00488 21.82163 7.78650 7.27891 8 H(1) 0.01665 74.43637 26.56075 24.82930 9 H(1) 0.00554 24.74170 8.82845 8.25294 10 H(1) 0.00547 24.43752 8.71991 8.15148 11 H(1) 0.01703 76.10280 27.15537 25.38516 12 H(1) 0.01045 46.71294 16.66834 15.58176 13 H(1) 0.01052 47.04287 16.78607 15.69181 14 H(1) 0.00040 1.79773 0.64147 0.59966 15 H(1) 0.00040 1.77308 0.63268 0.59144 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.016273 -0.110930 0.094657 2 Atom -0.068890 -0.034438 0.103328 3 Atom 0.017488 -0.050969 0.033481 4 Atom -0.062539 -0.035052 0.097590 5 Atom 0.038625 -0.111490 0.072865 6 Atom -0.973226 -0.775986 1.749212 7 Atom 0.000581 -0.003255 0.002674 8 Atom 0.026936 -0.013970 -0.012966 9 Atom 0.007535 -0.008189 0.000653 10 Atom 0.010401 -0.008276 -0.002125 11 Atom 0.027908 -0.014089 -0.013819 12 Atom -0.012992 0.000242 0.012749 13 Atom -0.012859 0.000339 0.012520 14 Atom 0.002706 -0.001962 -0.000745 15 Atom 0.002935 -0.001805 -0.001130 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007988 -0.066299 0.008493 2 Atom 0.001583 -0.006343 0.003978 3 Atom -0.003532 0.001287 0.001270 4 Atom 0.002245 0.034877 0.001264 5 Atom -0.005780 0.074621 0.000886 6 Atom 0.014228 0.233479 0.032291 7 Atom -0.000189 0.000182 0.000170 8 Atom -0.002271 -0.005647 0.000286 9 Atom -0.000954 -0.008970 0.000640 10 Atom -0.000833 0.007391 -0.000253 11 Atom -0.002077 -0.001511 0.000045 12 Atom 0.000699 0.002101 -0.003405 13 Atom 0.001328 0.002590 0.003496 14 Atom -0.000147 -0.002191 0.000332 15 Atom 0.000683 -0.001691 -0.000021 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1115 -14.968 -5.341 -4.993 0.0493 0.9985 -0.0253 1 C(13) Bbb -0.0215 -2.881 -1.028 -0.961 0.8671 -0.0302 0.4972 Bcc 0.1330 17.848 6.369 5.954 -0.4957 0.0464 0.8672 Baa -0.0692 -9.287 -3.314 -3.098 0.9980 -0.0498 0.0378 2 C(13) Bbb -0.0345 -4.625 -1.650 -1.543 0.0508 0.9984 -0.0265 Bcc 0.1037 13.912 4.964 4.641 -0.0365 0.0284 0.9989 Baa -0.0512 -6.867 -2.450 -2.291 0.0517 0.9985 -0.0158 3 C(13) Bbb 0.0176 2.359 0.842 0.787 0.9957 -0.0527 -0.0763 Bcc 0.0336 4.508 1.609 1.504 0.0771 0.0118 0.9970 Baa -0.0699 -9.382 -3.348 -3.129 0.9776 -0.0556 -0.2031 4 C(13) Bbb -0.0350 -4.692 -1.674 -1.565 0.0520 0.9984 -0.0232 Bcc 0.1049 14.074 5.022 4.694 0.2041 0.0121 0.9789 Baa -0.1118 -15.004 -5.354 -5.005 0.0509 0.9984 -0.0254 5 C(13) Bbb -0.0205 -2.755 -0.983 -0.919 0.7803 -0.0556 -0.6229 Bcc 0.1323 17.759 6.337 5.924 0.6233 -0.0119 0.7819 Baa -0.9937 -38.325 -13.675 -12.784 0.9951 -0.0526 -0.0841 6 N(14) Bbb -0.7758 -29.922 -10.677 -9.981 0.0513 0.9985 -0.0175 Bcc 1.7695 68.247 24.352 22.765 0.0849 0.0131 0.9963 Baa -0.0033 -1.744 -0.622 -0.582 0.0504 0.9983 -0.0300 7 H(1) Bbb 0.0006 0.307 0.110 0.102 0.9952 -0.0527 -0.0821 Bcc 0.0027 1.437 0.513 0.479 0.0835 0.0257 0.9962 Baa -0.0141 -7.522 -2.684 -2.509 0.0655 0.9950 0.0756 8 H(1) Bbb -0.0137 -7.335 -2.617 -2.447 0.1324 -0.0838 0.9876 Bcc 0.0278 14.857 5.301 4.956 0.9890 -0.0546 -0.1372 Baa -0.0082 -4.401 -1.570 -1.468 0.0457 0.9986 -0.0257 9 H(1) Bbb -0.0055 -2.941 -1.050 -0.981 0.5663 -0.0047 0.8242 Bcc 0.0138 7.343 2.620 2.449 0.8230 -0.0522 -0.5657 Baa -0.0083 -4.436 -1.583 -1.480 0.0536 0.9983 -0.0231 10 H(1) Bbb -0.0055 -2.959 -1.056 -0.987 -0.4183 0.0434 0.9073 Bcc 0.0139 7.395 2.639 2.467 0.9067 -0.0389 0.4199 Baa -0.0142 -7.573 -2.702 -2.526 0.0524 0.9943 0.0924 11 H(1) Bbb -0.0139 -7.401 -2.641 -2.469 0.0313 -0.0941 0.9951 Bcc 0.0281 14.974 5.343 4.995 0.9981 -0.0492 -0.0361 Baa -0.0132 -7.061 -2.520 -2.355 0.9932 -0.0743 -0.0900 12 H(1) Bbb -0.0005 -0.273 -0.097 -0.091 0.0935 0.9678 0.2337 Bcc 0.0137 7.334 2.617 2.446 0.0698 -0.2405 0.9681 Baa -0.0132 -7.039 -2.512 -2.348 0.9932 -0.0742 -0.0900 13 H(1) Bbb -0.0006 -0.301 -0.107 -0.100 0.0478 0.9626 -0.2666 Bcc 0.0138 7.340 2.619 2.448 0.1064 0.2605 0.9596 Baa -0.0021 -1.142 -0.407 -0.381 -0.2170 0.8166 -0.5349 14 H(1) Bbb -0.0016 -0.877 -0.313 -0.292 0.3835 0.5752 0.7226 Bcc 0.0038 2.018 0.720 0.673 0.8977 -0.0483 -0.4379 Baa -0.0020 -1.085 -0.387 -0.362 -0.2867 0.8066 -0.5169 15 H(1) Bbb -0.0016 -0.848 -0.303 -0.283 0.2072 0.5790 0.7886 Bcc 0.0036 1.934 0.690 0.645 0.9353 0.1190 -0.3332 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jun 5 23:18:14 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.34522493D+00 5.17487780D-02 3.66877316D-01 Polarizability= 6.83659820D+01-5.59237719D-01 2.96443282D+01 -1.94537534D-01 2.97475431D+00 7.46838015D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070795 0.000094844 0.000075920 2 6 0.000010239 -0.000174976 0.000000600 3 6 0.000009757 -0.000041179 0.000010410 4 6 -0.000048837 -0.000151148 -0.000020766 5 6 0.000037797 0.000033997 0.000007649 6 7 0.000027201 0.000091257 -0.000012807 7 1 0.000000706 0.000349537 -0.000001106 8 1 0.000018099 0.000417163 -0.000028891 9 1 0.000004491 0.000337707 0.000001705 10 1 0.000012692 0.000335983 -0.000005206 11 1 -0.000009336 0.000507765 -0.000032508 12 1 -0.000018224 0.000096973 -0.000098958 13 1 0.000011394 -0.000000935 0.000082960 14 1 -0.000064684 -0.000073889 0.000089962 15 1 0.000079499 0.000066628 -0.000068966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507765 RMS 0.000144006 Leave Link 716 at Thu Jun 5 23:18:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 23:18:16 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9243457841 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 23:18:19 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 23:18:21 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 227.9376777313 hartrees. Leave Link 303 at Thu Jun 5 23:18:22 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 23:18:24 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.263664379632 DIIS: error= 1.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.263664379632 IErMin= 1 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.107 Goal= None Shift= 0.000 GapD= 0.107 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=4.60D-04 MaxDP=4.11D-03 OVMax= 1.14D-02 Cycle 2 Pass 1 IDiag 1: E= -250.263660893953 Delta-E= 0.000003485679 Rises=F Damp=F DIIS: error= 1.81D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -250.263664379632 IErMin= 1 ErrMin= 1.16D-03 ErrMax= 1.81D-03 EMaxC= 1.00D-01 BMatC= 3.96D-04 BMatP= 1.69D-04 IDIUse=3 WtCom= 1.90D-01 WtEn= 8.10D-01 Coeff-Com: 0.630D+00 0.370D+00 Coeff-En: 0.508D+00 0.492D+00 Coeff: 0.531D+00 0.469D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.104 Goal= None Shift= 0.000 RMSDP=2.34D-04 MaxDP=3.96D-03 DE= 3.49D-06 OVMax= 7.27D-03 Cycle 3 Pass 1 IDiag 1: E= -250.263769573712 Delta-E= -0.000108679759 Rises=F Damp=F DIIS: error= 8.81D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.263769573712 IErMin= 3 ErrMin= 8.81D-04 ErrMax= 8.81D-04 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.81D-03 Coeff-Com: 0.151D+00 0.319D+00 0.530D+00 Coeff-En: 0.000D+00 0.213D+00 0.787D+00 Coeff: 0.149D+00 0.318D+00 0.532D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=6.57D-05 MaxDP=1.70D-03 DE=-1.09D-04 OVMax= 1.95D-03 Cycle 4 Pass 1 IDiag 1: E= -250.263798256849 Delta-E= -0.000028683136 Rises=F Damp=F DIIS: error= 9.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.263798256849 IErMin= 4 ErrMin= 9.00D-05 ErrMax= 9.00D-05 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 1.05D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.472D-01 0.126D+00 0.226D+00 0.601D+00 Coeff: 0.472D-01 0.126D+00 0.226D+00 0.601D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.24D-05 MaxDP=3.29D-04 DE=-2.87D-05 OVMax= 3.71D-04 Cycle 5 Pass 1 IDiag 1: E= -250.263798607881 Delta-E= -0.000000351032 Rises=F Damp=F DIIS: error= 4.66D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.263798607881 IErMin= 5 ErrMin= 4.66D-05 ErrMax= 4.66D-05 EMaxC= 1.00D-01 BMatC= 5.33D-07 BMatP= 1.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.821D-02-0.844D-02-0.125D-01 0.352D+00 0.677D+00 Coeff: -0.821D-02-0.844D-02-0.125D-01 0.352D+00 0.677D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.04D-06 MaxDP=1.32D-04 DE=-3.51D-07 OVMax= 1.91D-04 Cycle 6 Pass 1 IDiag 1: E= -250.263798751191 Delta-E= -0.000000143311 Rises=F Damp=F DIIS: error= 4.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.263798751191 IErMin= 6 ErrMin= 4.51D-06 ErrMax= 4.51D-06 EMaxC= 1.00D-01 BMatC= 4.28D-09 BMatP= 5.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-02-0.403D-02-0.828D-02 0.128D-01 0.612D-01 0.940D+00 Coeff: -0.153D-02-0.403D-02-0.828D-02 0.128D-01 0.612D-01 0.940D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=2.72D-05 DE=-1.43D-07 OVMax= 5.58D-05 Cycle 7 Pass 1 IDiag 1: E= -250.263798751880 Delta-E= -0.000000000689 Rises=F Damp=F DIIS: error= 6.89D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.263798751880 IErMin= 6 ErrMin= 4.51D-06 ErrMax= 6.89D-06 EMaxC= 1.00D-01 BMatC= 6.61D-09 BMatP= 4.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-04-0.182D-02-0.414D-02-0.384D-01-0.477D-01 0.638D+00 Coeff-Com: 0.454D+00 Coeff: -0.132D-04-0.182D-02-0.414D-02-0.384D-01-0.477D-01 0.638D+00 Coeff: 0.454D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=7.43D-07 MaxDP=1.76D-05 DE=-6.89D-10 OVMax= 2.73D-05 Cycle 8 Pass 1 IDiag 1: E= -250.263798754089 Delta-E= -0.000000002208 Rises=F Damp=F DIIS: error= 1.90D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.263798754089 IErMin= 8 ErrMin= 1.90D-06 ErrMax= 1.90D-06 EMaxC= 1.00D-01 BMatC= 3.51D-10 BMatP= 4.28D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.297D-03-0.447D-03-0.204D-01-0.319D-01 0.124D+00 Coeff-Com: 0.194D+00 0.734D+00 Coeff: 0.198D-03-0.297D-03-0.447D-03-0.204D-01-0.319D-01 0.124D+00 Coeff: 0.194D+00 0.734D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=6.73D-06 DE=-2.21D-09 OVMax= 1.00D-05 Cycle 9 Pass 1 IDiag 1: E= -250.263798754318 Delta-E= -0.000000000229 Rises=F Damp=F DIIS: error= 8.19D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.263798754318 IErMin= 9 ErrMin= 8.19D-07 ErrMax= 8.19D-07 EMaxC= 1.00D-01 BMatC= 6.19D-11 BMatP= 3.51D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-04 0.307D-03 0.852D-03 0.391D-02 0.458D-02-0.104D+00 Coeff-Com: -0.487D-01 0.172D+00 0.971D+00 Coeff: 0.428D-04 0.307D-03 0.852D-03 0.391D-02 0.458D-02-0.104D+00 Coeff: -0.487D-01 0.172D+00 0.971D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=5.08D-06 DE=-2.29D-10 OVMax= 7.79D-06 Cycle 10 Pass 1 IDiag 1: E= -250.263798754417 Delta-E= -0.000000000099 Rises=F Damp=F DIIS: error= 4.76D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.263798754417 IErMin=10 ErrMin= 4.76D-07 ErrMax= 4.76D-07 EMaxC= 1.00D-01 BMatC= 1.57D-11 BMatP= 6.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.947D-04 0.349D-04-0.763D-04 0.621D-02 0.102D-01-0.228D-01 Coeff-Com: -0.549D-01-0.273D+00-0.203D+00 0.154D+01 Coeff: -0.947D-04 0.349D-04-0.763D-04 0.621D-02 0.102D-01-0.228D-01 Coeff: -0.549D-01-0.273D+00-0.203D+00 0.154D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=4.84D-06 DE=-9.91D-11 OVMax= 8.47D-06 Cycle 11 Pass 1 IDiag 1: E= -250.263798754463 Delta-E= -0.000000000046 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.263798754463 IErMin=11 ErrMin= 1.93D-07 ErrMax= 1.93D-07 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 1.57D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.450D-04-0.322D-04-0.172D-03 0.199D-02 0.347D-02 0.769D-02 Coeff-Com: -0.160D-01-0.149D+00-0.252D+00 0.672D+00 0.733D+00 Coeff: -0.450D-04-0.322D-04-0.172D-03 0.199D-02 0.347D-02 0.769D-02 Coeff: -0.160D-01-0.149D+00-0.252D+00 0.672D+00 0.733D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.34D-08 MaxDP=1.59D-06 DE=-4.59D-11 OVMax= 2.50D-06 Cycle 12 Pass 1 IDiag 1: E= -250.263798754468 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.19D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.263798754468 IErMin=12 ErrMin= 8.19D-08 ErrMax= 8.19D-08 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 4.10D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.828D-06-0.310D-04-0.780D-04-0.594D-03-0.879D-03 0.981D-02 Coeff-Com: 0.507D-02-0.119D-01-0.791D-01-0.176D-01 0.387D+00 0.708D+00 Coeff: -0.828D-06-0.310D-04-0.780D-04-0.594D-03-0.879D-03 0.981D-02 Coeff: 0.507D-02-0.119D-01-0.791D-01-0.176D-01 0.387D+00 0.708D+00 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=1.75D-08 MaxDP=5.95D-07 DE=-5.63D-12 OVMax= 8.07D-07 Cycle 13 Pass 1 IDiag 1: E= -250.263798754467 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.08D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=12 EnMin= -250.263798754468 IErMin=13 ErrMin= 2.08D-08 ErrMax= 2.08D-08 EMaxC= 1.00D-01 BMatC= 4.19D-14 BMatP= 1.11D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.643D-05 0.367D-05 0.256D-04-0.273D-03-0.496D-03-0.130D-02 Coeff-Com: 0.209D-02 0.212D-01 0.411D-01-0.950D-01-0.124D+00-0.262D-01 Coeff-Com: 0.118D+01 Coeff: 0.643D-05 0.367D-05 0.256D-04-0.273D-03-0.496D-03-0.130D-02 Coeff: 0.209D-02 0.212D-01 0.411D-01-0.950D-01-0.124D+00-0.262D-01 Coeff: 0.118D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.105 Goal= None Shift= 0.000 RMSDP=5.38D-09 MaxDP=1.65D-07 DE= 1.53D-12 OVMax= 2.14D-07 SCF Done: E(UB+HF-LYP) = -250.263798754 A.U. after 13 cycles Convg = 0.5383D-08 -V/T = 2.0063 S**2 = 0.7576 KE= 2.487038649479D+02 PE=-1.025461359504D+03 EE= 2.985560180702D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7576, after 0.7500 Leave Link 502 at Thu Jun 5 23:18:50 2008, MaxMem= 62914560 cpu: 49.1 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 23 NBE= 22 NFC= 0 NFV= 0 NROrb= 72 NOA= 23 NOB= 22 NVA= 49 NVB= 50 Leave Link 801 at Thu Jun 5 23:18:51 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Thu Jun 5 23:18:52 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Jun 5 23:18:54 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914438. G2DrvN: will do 16 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 Thu Jun 5 23:20:07 2008, MaxMem= 62914560 cpu: 144.3 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 7712796. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.79D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.685000D+02 2 -0.554583D+00 0.296262D+02 3 -0.110551D+00 0.296400D+01 0.764877D+02 Isotropic polarizability for W= 0.000000 58.20 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Thu Jun 5 23:20:23 2008, MaxMem= 62914560 cpu: 29.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66305 -10.48250 -10.48110 -10.43818 -10.43781 Alpha occ. eigenvalues -- -10.43516 -1.24030 -1.03336 -1.02429 -0.88427 Alpha occ. eigenvalues -- -0.85688 -0.77458 -0.72989 -0.69509 -0.67597 Alpha occ. eigenvalues -- -0.66199 -0.64714 -0.60417 -0.57405 -0.54995 Alpha occ. eigenvalues -- -0.53498 -0.52309 -0.49495 Alpha virt. eigenvalues -- -0.26594 -0.24473 -0.10066 -0.05808 -0.04006 Alpha virt. eigenvalues -- -0.03294 -0.02242 -0.02063 -0.01162 -0.00161 Alpha virt. eigenvalues -- 0.01332 0.04120 0.07871 0.08807 0.09420 Alpha virt. eigenvalues -- 0.10295 0.15778 0.16411 0.16544 0.17203 Alpha virt. eigenvalues -- 0.18294 0.21161 0.22497 0.24191 0.25475 Alpha virt. eigenvalues -- 0.28192 0.30218 0.37451 0.42196 0.42323 Alpha virt. eigenvalues -- 0.42767 0.44509 0.48598 0.50309 0.58718 Alpha virt. eigenvalues -- 0.61403 0.68008 0.85442 0.86359 0.88789 Alpha virt. eigenvalues -- 0.91288 0.96438 1.00515 1.02749 1.04673 Alpha virt. eigenvalues -- 1.07236 1.17356 1.21647 1.39051 Beta occ. eigenvalues -- -14.64340 -10.48285 -10.48143 -10.43650 -10.43612 Beta occ. eigenvalues -- -10.43565 -1.21182 -1.02444 -1.01801 -0.87564 Beta occ. eigenvalues -- -0.84711 -0.75500 -0.72276 -0.68884 -0.66809 Beta occ. eigenvalues -- -0.64799 -0.61842 -0.60059 -0.56448 -0.54844 Beta occ. eigenvalues -- -0.51646 -0.49539 Beta virt. eigenvalues -- -0.39040 -0.25836 -0.24481 -0.09698 -0.05241 Beta virt. eigenvalues -- -0.03784 -0.03152 -0.02040 -0.01829 -0.00964 Beta virt. eigenvalues -- -0.00081 0.01929 0.04450 0.08003 0.09152 Beta virt. eigenvalues -- 0.09366 0.10504 0.15770 0.16436 0.16658 Beta virt. eigenvalues -- 0.17487 0.18961 0.21638 0.22527 0.25278 Beta virt. eigenvalues -- 0.25555 0.29744 0.31137 0.37653 0.42528 Beta virt. eigenvalues -- 0.42553 0.43989 0.45003 0.49507 0.52358 Beta virt. eigenvalues -- 0.58824 0.62579 0.68817 0.85646 0.86416 Beta virt. eigenvalues -- 0.88906 0.91445 0.96770 1.00950 1.03340 Beta virt. eigenvalues -- 1.05240 1.07305 1.17780 1.22867 1.40320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279665 0.442525 -0.069137 -0.028074 -0.182050 0.436790 2 C 0.442525 4.986840 0.511285 -0.038112 -0.028408 -0.032859 3 C -0.069137 0.511285 4.949674 0.510947 -0.067906 -0.036735 4 C -0.028074 -0.038112 0.510947 4.992165 0.431474 -0.029096 5 C -0.182050 -0.028408 -0.067906 0.431474 5.305844 0.429173 6 N 0.436790 -0.032859 -0.036735 -0.029096 0.429173 6.126741 7 H 0.004492 -0.024137 0.329709 -0.023917 0.004465 0.000148 8 H 0.314010 -0.021269 0.002999 -0.000606 0.004074 -0.013777 9 H -0.022802 0.327624 -0.015160 0.002585 0.001257 0.003133 10 H 0.001224 0.002655 -0.015447 0.327931 -0.024160 0.003290 11 H 0.004285 -0.000680 0.003030 -0.018944 0.303980 -0.012351 12 H 0.002626 0.000219 -0.000016 0.000209 0.002494 0.002696 13 H 0.002659 0.000221 -0.000016 0.000205 0.002467 0.002698 14 H 0.000009 -0.000001 0.000003 0.000361 -0.001289 0.000101 15 H 0.000006 -0.000001 0.000007 0.000462 -0.001435 0.000083 7 8 9 10 11 12 1 C 0.004492 0.314010 -0.022802 0.001224 0.004285 0.002626 2 C -0.024137 -0.021269 0.327624 0.002655 -0.000680 0.000219 3 C 0.329709 0.002999 -0.015160 -0.015447 0.003030 -0.000016 4 C -0.023917 -0.000606 0.002585 0.327931 -0.018944 0.000209 5 C 0.004465 0.004074 0.001257 -0.024160 0.303980 0.002494 6 N 0.000148 -0.013777 0.003133 0.003290 -0.012351 0.002696 7 H 0.423915 -0.000039 -0.001713 -0.001700 -0.000039 0.000000 8 H -0.000039 0.381747 -0.000479 0.000002 -0.000068 -0.000018 9 H -0.001713 -0.000479 0.411218 -0.000068 0.000002 0.000000 10 H -0.001700 0.000002 -0.000068 0.411193 -0.000239 0.000000 11 H -0.000039 -0.000068 0.000002 -0.000239 0.385245 -0.000021 12 H 0.000000 -0.000018 0.000000 0.000000 -0.000021 0.581313 13 H 0.000000 -0.000018 0.000000 0.000000 -0.000026 0.385128 14 H 0.000000 0.000000 0.000000 0.000027 0.006353 0.000012 15 H 0.000000 0.000000 0.000000 0.000056 0.006599 0.000000 13 14 15 1 C 0.002659 0.000009 0.000006 2 C 0.000221 -0.000001 -0.000001 3 C -0.000016 0.000003 0.000007 4 C 0.000205 0.000361 0.000462 5 C 0.002467 -0.001289 -0.001435 6 N 0.002698 0.000101 0.000083 7 H 0.000000 0.000000 0.000000 8 H -0.000018 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000027 0.000056 11 H -0.000026 0.006353 0.006599 12 H 0.385128 0.000012 0.000000 13 H 0.582143 0.000009 -0.000001 14 H 0.000009 0.584362 0.394029 15 H -0.000001 0.394029 0.597905 Mulliken atomic charges: 1 1 C -0.186230 2 C -0.125901 3 C -0.103237 4 C -0.127590 5 C -0.179979 6 N 0.119964 7 H 0.288816 8 H 0.333442 9 H 0.294402 10 H 0.295236 11 H 0.322876 12 H 0.025359 13 H 0.024530 14 H 0.016022 15 H 0.002290 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.147212 2 C 0.168501 3 C 0.185579 4 C 0.167645 5 C 0.161209 6 N 0.169853 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.063735 0.022249 0.004581 -0.000739 0.008218 -0.039710 2 C 0.022249 0.100113 -0.009070 0.003774 -0.000870 -0.014722 3 C 0.004581 -0.009070 -0.047502 -0.009005 0.004572 0.001586 4 C -0.000739 0.003774 -0.009005 0.102762 0.021162 -0.015048 5 C 0.008218 -0.000870 0.004572 0.021162 -0.062211 -0.040814 6 N -0.039710 -0.014722 0.001586 -0.015048 -0.040814 0.992067 7 H -0.000317 -0.001670 0.006684 -0.001679 -0.000331 -0.000446 8 H 0.012691 -0.008697 0.000228 -0.000196 -0.000143 -0.007689 9 H -0.000297 -0.003718 -0.000938 0.000123 -0.000002 0.001191 10 H -0.000015 0.000139 -0.000961 -0.003518 -0.000131 0.001163 11 H -0.000183 -0.000169 0.000211 -0.008787 0.013541 -0.007632 12 H -0.000115 -0.000066 0.000007 -0.000068 -0.000101 -0.008986 13 H -0.000114 -0.000066 0.000007 -0.000067 -0.000102 -0.008984 14 H 0.000001 0.000000 0.000000 0.000026 -0.000016 0.000021 15 H 0.000001 0.000000 0.000000 0.000041 -0.000023 0.000016 7 8 9 10 11 12 1 C -0.000317 0.012691 -0.000297 -0.000015 -0.000183 -0.000115 2 C -0.001670 -0.008697 -0.003718 0.000139 -0.000169 -0.000066 3 C 0.006684 0.000228 -0.000938 -0.000961 0.000211 0.000007 4 C -0.001679 -0.000196 0.000123 -0.003518 -0.008787 -0.000068 5 C -0.000331 -0.000143 -0.000002 -0.000131 0.013541 -0.000101 6 N -0.000446 -0.007689 0.001191 0.001163 -0.007632 -0.008986 7 H 0.007837 -0.000011 -0.000572 -0.000562 -0.000011 0.000000 8 H -0.000011 0.036585 0.001124 0.000002 0.000029 0.000244 9 H -0.000572 0.001124 0.014742 0.000012 0.000002 0.000000 10 H -0.000562 0.000002 0.000012 0.014182 0.001082 0.000000 11 H -0.000011 0.000029 0.000002 0.001082 0.036252 0.000238 12 H 0.000000 0.000244 0.000000 0.000000 0.000238 0.016027 13 H 0.000000 0.000249 0.000000 0.000000 0.000232 0.010117 14 H 0.000000 0.000000 0.000000 -0.000002 -0.000300 -0.000004 15 H 0.000000 0.000000 0.000000 -0.000005 -0.000328 -0.000002 13 14 15 1 C -0.000114 0.000001 0.000001 2 C -0.000066 0.000000 0.000000 3 C 0.000007 0.000000 0.000000 4 C -0.000067 0.000026 0.000041 5 C -0.000102 -0.000016 -0.000023 6 N -0.008984 0.000021 0.000016 7 H 0.000000 0.000000 0.000000 8 H 0.000249 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000002 -0.000005 11 H 0.000232 -0.000300 -0.000328 12 H 0.010117 -0.000004 -0.000002 13 H 0.016068 -0.000003 -0.000001 14 H -0.000003 0.000508 0.000322 15 H -0.000001 0.000322 0.000551 Mulliken atomic spin densities: 1 1 C -0.057486 2 C 0.087227 3 C -0.049602 4 C 0.088780 5 C -0.057252 6 N 0.852014 7 H 0.008923 8 H 0.034415 9 H 0.011667 10 H 0.011389 11 H 0.034176 12 H 0.017291 13 H 0.017335 14 H 0.000551 15 H 0.000571 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.019732 2 C -0.008056 3 C 0.082207 4 C -0.007160 5 C -0.038060 6 N 0.224410 7 H 0.132391 8 H 0.200041 9 H 0.126700 10 H 0.126438 11 H 0.238065 12 H -0.021258 13 H -0.021754 14 H -0.000498 15 H -0.013733 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.180310 2 C 0.118644 3 C 0.214598 4 C 0.119277 5 C 0.185774 6 N 0.181397 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 984.5592 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9644 Y= -0.0251 Z= 0.5553 Tot= 5.9902 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2154 YY= -38.5736 ZZ= -22.4358 XY= -0.8313 XZ= -0.0926 YZ= 0.5068 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5262 YY= -13.8320 ZZ= 2.3057 XY= -0.8313 XZ= -0.0926 YZ= 0.5068 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -82.6283 YYY= 0.0228 ZZZ= 0.8069 XYY= -52.7942 XXY= -1.3459 XXZ= -4.0946 XZZ= -31.5672 YZZ= -0.7350 YYZ= -5.8467 XYZ= 0.8486 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.8814 YYYY= -42.0591 ZZZZ= -380.2811 XXXY= 2.9144 XXXZ= 26.8458 YYYX= 5.5206 YYYZ= -2.5048 ZZZX= 43.6762 ZZZY= 2.9929 XXYY= -152.4017 XXZZ= -161.1433 YYZZ= -85.1087 XXYZ= 2.1415 YYXZ= 7.7602 ZZXY= -3.7850 N-N= 2.279376777313D+02 E-N=-1.025461359307D+03 KE= 2.487038649479D+02 Exact polarizability: 68.500 -0.555 29.626 -0.111 2.964 76.488 Approx polarizability: 117.433 -2.090 38.243 0.378 4.678 120.068 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01485 -16.69729 -5.95801 -5.56962 2 C(13) 0.03321 37.33963 13.32371 12.45516 3 C(13) -0.01290 -14.50225 -5.17476 -4.83743 4 C(13) 0.03395 38.16971 13.61990 12.73204 5 C(13) -0.01383 -15.54935 -5.54839 -5.18670 6 N(14) 0.46462 150.12156 53.56710 50.07516 7 H(1) 0.00466 20.81536 7.42744 6.94326 8 H(1) 0.01655 73.99700 26.40397 24.68274 9 H(1) 0.00529 23.64537 8.43726 7.88725 10 H(1) 0.00523 23.38554 8.34454 7.80058 11 H(1) 0.01699 75.92264 27.09108 25.32507 12 H(1) 0.01173 52.43453 18.70994 17.49028 13 H(1) 0.01175 52.52448 18.74204 17.52028 14 H(1) 0.00043 1.93108 0.68906 0.64414 15 H(1) 0.00043 1.91734 0.68415 0.63956 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.017796 -0.110641 0.092845 2 Atom -0.067818 -0.032915 0.100734 3 Atom 0.017684 -0.050852 0.033168 4 Atom -0.061912 -0.033591 0.095504 5 Atom 0.039394 -0.111267 0.071873 6 Atom -0.975450 -0.776098 1.751549 7 Atom 0.000630 -0.003198 0.002569 8 Atom 0.026806 -0.013896 -0.012910 9 Atom 0.007269 -0.008049 0.000780 10 Atom 0.010183 -0.008164 -0.002019 11 Atom 0.027872 -0.014032 -0.013840 12 Atom -0.013424 0.001336 0.012088 13 Atom -0.013317 0.001459 0.011858 14 Atom 0.002710 -0.001949 -0.000761 15 Atom 0.002930 -0.001792 -0.001139 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007974 -0.065919 0.007695 2 Atom 0.001670 -0.005940 0.003398 3 Atom -0.003515 0.001241 0.001571 4 Atom 0.002150 0.034138 0.000820 5 Atom -0.006039 0.073480 0.000160 6 Atom 0.014749 0.234182 0.037080 7 Atom -0.000193 0.000161 0.000122 8 Atom -0.002216 -0.005800 0.000315 9 Atom -0.000959 -0.008916 0.000641 10 Atom -0.000791 0.007414 -0.000255 11 Atom -0.002116 -0.001374 0.000068 12 Atom 0.000818 0.002085 -0.003353 13 Atom 0.001435 0.002564 0.003376 14 Atom -0.000137 -0.002166 0.000347 15 Atom 0.000690 -0.001666 -0.000002 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1112 -14.923 -5.325 -4.978 0.0509 0.9985 -0.0212 1 C(13) Bbb -0.0204 -2.741 -0.978 -0.914 0.8628 -0.0332 0.5044 Bcc 0.1316 17.665 6.303 5.892 -0.5029 0.0440 0.8632 Baa -0.0681 -9.141 -3.262 -3.049 0.9981 -0.0508 0.0361 2 C(13) Bbb -0.0329 -4.416 -1.576 -1.473 0.0517 0.9984 -0.0231 Bcc 0.1010 13.557 4.837 4.522 -0.0349 0.0249 0.9991 Baa -0.0511 -6.852 -2.445 -2.286 0.0514 0.9985 -0.0194 3 C(13) Bbb 0.0178 2.386 0.851 0.796 0.9958 -0.0527 -0.0749 Bcc 0.0333 4.467 1.594 1.490 0.0758 0.0155 0.9970 Baa -0.0691 -9.273 -3.309 -3.093 0.9778 -0.0545 -0.2025 4 C(13) Bbb -0.0335 -4.495 -1.604 -1.499 0.0515 0.9985 -0.0200 Bcc 0.1026 13.768 4.913 4.592 0.2033 0.0091 0.9791 Baa -0.1116 -14.972 -5.342 -4.994 0.0501 0.9985 -0.0210 5 C(13) Bbb -0.0194 -2.599 -0.927 -0.867 0.7778 -0.0522 -0.6263 Bcc 0.1309 17.571 6.270 5.861 0.6265 -0.0151 0.7793 Baa -0.9960 -38.414 -13.707 -12.814 0.9951 -0.0526 -0.0841 6 N(14) Bbb -0.7761 -29.931 -10.680 -9.984 0.0511 0.9985 -0.0194 Bcc 1.7721 68.345 24.387 22.798 0.0850 0.0150 0.9963 Baa -0.0032 -1.713 -0.611 -0.571 0.0511 0.9984 -0.0225 7 H(1) Bbb 0.0006 0.335 0.119 0.112 0.9955 -0.0527 -0.0792 Bcc 0.0026 1.379 0.492 0.460 0.0802 0.0183 0.9966 Baa -0.0140 -7.479 -2.669 -2.495 0.0540 0.9985 -0.0014 8 H(1) Bbb -0.0137 -7.331 -2.616 -2.445 0.1413 -0.0063 0.9899 Bcc 0.0278 14.809 5.284 4.940 0.9885 -0.0537 -0.1414 Baa -0.0081 -4.327 -1.544 -1.443 0.0490 0.9985 -0.0229 9 H(1) Bbb -0.0055 -2.915 -1.040 -0.972 0.5731 -0.0093 0.8194 Bcc 0.0136 7.242 2.584 2.416 0.8180 -0.0532 -0.5727 Baa -0.0082 -4.375 -1.561 -1.459 0.0510 0.9985 -0.0200 10 H(1) Bbb -0.0055 -2.943 -1.050 -0.982 -0.4251 0.0398 0.9043 Bcc 0.0137 7.318 2.611 2.441 0.9037 -0.0376 0.4265 Baa -0.0141 -7.544 -2.692 -2.516 0.0504 0.9987 0.0030 11 H(1) Bbb -0.0139 -7.408 -2.643 -2.471 0.0327 -0.0046 0.9995 Bcc 0.0280 14.952 5.335 4.987 0.9982 -0.0503 -0.0329 Baa -0.0137 -7.296 -2.603 -2.434 0.9932 -0.0742 -0.0901 12 H(1) Bbb 0.0005 0.270 0.096 0.090 0.0954 0.9606 0.2610 Bcc 0.0132 7.026 2.507 2.343 0.0671 -0.2678 0.9611 Baa -0.0137 -7.287 -2.600 -2.431 0.9932 -0.0742 -0.0900 13 H(1) Bbb 0.0005 0.260 0.093 0.087 0.0447 0.9549 -0.2936 Bcc 0.0132 7.026 2.507 2.344 0.1077 0.2875 0.9517 Baa -0.0021 -1.146 -0.409 -0.382 -0.2218 0.8062 -0.5484 14 H(1) Bbb -0.0016 -0.862 -0.308 -0.288 0.3765 0.5897 0.7145 Bcc 0.0038 2.008 0.716 0.670 0.8995 -0.0480 -0.4344 Baa -0.0020 -1.089 -0.389 -0.363 -0.2888 0.7963 -0.5316 15 H(1) Bbb -0.0016 -0.834 -0.298 -0.278 0.1983 0.5929 0.7805 Bcc 0.0036 1.923 0.686 0.641 0.9366 0.1200 -0.3291 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jun 5 23:20:25 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.34656585D+00-9.86142317D-03 2.18490407D-01 Polarizability= 6.84999823D+01-5.54583152D-01 2.96262343D+01 -1.10551482D-01 2.96399839D+00 7.64876636D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085650 -0.000015626 0.000137233 2 6 0.000049286 -0.000018602 -0.000271749 3 6 0.000016395 -0.000034541 -0.000274283 4 6 -0.000109980 0.000018118 -0.000092501 5 6 -0.000087488 -0.000081063 -0.000097099 6 7 0.000093348 0.000046829 -0.000456555 7 1 0.000002924 0.000005451 -0.000177302 8 1 0.000025679 0.000003205 -0.000315731 9 1 0.000077423 -0.000001974 -0.000182633 10 1 -0.000065512 0.000007865 -0.000187308 11 1 0.000126917 0.000140274 -0.000388998 12 1 0.000053112 0.000636934 0.000175271 13 1 -0.000022102 -0.000633930 0.000202538 14 1 -0.000024382 -0.000156516 -0.000037859 15 1 -0.000049969 0.000083574 0.000077251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636934 RMS 0.000198103 Leave Link 716 at Thu Jun 5 23:20:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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 Thu Jun 5 23:20:28 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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. 72 basis functions, 186 primitive gaussians, 72 cartesian basis functions 23 alpha electrons 22 beta electrons nuclear repulsion energy 227.9243457841 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= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Thu Jun 5 23:20:30 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/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= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. NRdTot= 939 NPtTot= 119160 NUsed= 125794 NTot= 125826 NSgBfM= 72 72 72 72. Leave Link 302 at Thu Jun 5 23:20:32 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 227.9110138370 hartrees. Leave Link 303 at Thu Jun 5 23:20:33 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. of initial guess= 0.7575 Leave Link 401 at Thu Jun 5 23:20:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) UHF open 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. 125793 words used for storage of precomputed grid. Keep R1 and R2 integrals in memory in canonical form, NReq= 8764332. IEnd= 161831 IEndB= 161831 NGot= 62914560 MDV= 55865600 LenX= 55865600 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= -250.265029793752 DIIS: error= 1.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.265029793752 IErMin= 1 ErrMin= 1.16D-03 ErrMax= 1.16D-03 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 GapD= 0.099 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.60D-04 MaxDP=4.06D-03 OVMax= 1.21D-02 Cycle 2 Pass 1 IDiag 1: E= -250.265080120511 Delta-E= -0.000050326759 Rises=F Damp=T DIIS: error= 4.63D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.265080120511 IErMin= 2 ErrMin= 4.63D-04 ErrMax= 4.63D-04 EMaxC= 1.00D-01 BMatC= 6.70D-05 BMatP= 1.69D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.63D-03 Coeff-Com: 0.273D+00 0.727D+00 Coeff-En: 0.516D-01 0.948D+00 Coeff: 0.272D+00 0.728D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.47D-04 MaxDP=1.72D-03 DE=-5.03D-05 OVMax= 5.68D-03 Cycle 3 Pass 1 IDiag 1: E= -250.265157129170 Delta-E= -0.000077008659 Rises=F Damp=F DIIS: error= 3.07D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.265157129170 IErMin= 3 ErrMin= 3.07D-04 ErrMax= 3.07D-04 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 6.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03 Coeff-Com: -0.202D-01 0.342D+00 0.678D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.202D-01 0.341D+00 0.679D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=4.09D-05 MaxDP=8.93D-04 DE=-7.70D-05 OVMax= 6.38D-04 Cycle 4 Pass 1 IDiag 1: E= -250.265161720938 Delta-E= -0.000004591768 Rises=F Damp=F DIIS: error= 9.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.265161720938 IErMin= 4 ErrMin= 9.11D-05 ErrMax= 9.11D-05 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 1.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.130D+00 0.295D+00 0.593D+00 Coeff: -0.170D-01 0.130D+00 0.295D+00 0.593D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=3.21D-04 DE=-4.59D-06 OVMax= 3.68D-04 Cycle 5 Pass 1 IDiag 1: E= -250.265162086969 Delta-E= -0.000000366031 Rises=F Damp=F DIIS: error= 4.45D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.265162086969 IErMin= 5 ErrMin= 4.45D-05 ErrMax= 4.45D-05 EMaxC= 1.00D-01 BMatC= 4.83D-07 BMatP= 1.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-02-0.705D-02-0.109D-01 0.339D+00 0.683D+00 Coeff: -0.417D-02-0.705D-02-0.109D-01 0.339D+00 0.683D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=4.81D-06 MaxDP=1.26D-04 DE=-3.66D-07 OVMax= 1.90D-04 Cycle 6 Pass 1 IDiag 1: E= -250.265162217527 Delta-E= -0.000000130558 Rises=F Damp=F DIIS: error= 4.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.265162217527 IErMin= 6 ErrMin= 4.71D-06 ErrMax= 4.71D-06 EMaxC= 1.00D-01 BMatC= 4.45D-09 BMatP= 4.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-04-0.358D-02-0.937D-02 0.233D-01 0.867D-01 0.903D+00 Coeff: 0.218D-04-0.358D-02-0.937D-02 0.233D-01 0.867D-01 0.903D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=2.80D-05 DE=-1.31D-07 OVMax= 4.71D-05 Cycle 7 Pass 1 IDiag 1: E= -250.265162218286 Delta-E= -0.000000000760 Rises=F Damp=F DIIS: error= 6.94D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.265162218286 IErMin= 6 ErrMin= 4.71D-06 ErrMax= 6.94D-06 EMaxC= 1.00D-01 BMatC= 6.42D-09 BMatP= 4.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.750D-03-0.170D-02-0.488D-02-0.359D-01-0.428D-01 0.617D+00 Coeff-Com: 0.467D+00 Coeff: 0.750D-03-0.170D-02-0.488D-02-0.359D-01-0.428D-01 0.617D+00 Coeff: 0.467D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=7.44D-07 MaxDP=1.84D-05 DE=-7.60D-10 OVMax= 2.73D-05 Cycle 8 Pass 1 IDiag 1: E= -250.265162220478 Delta-E= -0.000000002191 Rises=F Damp=F DIIS: error= 2.21D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.265162220478 IErMin= 8 ErrMin= 2.21D-06 ErrMax= 2.21D-06 EMaxC= 1.00D-01 BMatC= 4.08D-10 BMatP= 4.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.465D-03-0.517D-03-0.519D-03-0.213D-01-0.341D-01 0.116D+00 Coeff-Com: 0.203D+00 0.737D+00 Coeff: 0.465D-03-0.517D-03-0.519D-03-0.213D-01-0.341D-01 0.116D+00 Coeff: 0.203D+00 0.737D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=7.46D-06 DE=-2.19D-09 OVMax= 1.08D-05 Cycle 9 Pass 1 IDiag 1: E= -250.265162220754 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 9.17D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.265162220754 IErMin= 9 ErrMin= 9.17D-07 ErrMax= 9.17D-07 EMaxC= 1.00D-01 BMatC= 7.34D-11 BMatP= 4.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-04 0.213D-03 0.119D-02 0.494D-02 0.574D-02-0.128D+00 Coeff-Com: -0.741D-01 0.146D+00 0.104D+01 Coeff: -0.543D-04 0.213D-03 0.119D-02 0.494D-02 0.574D-02-0.128D+00 Coeff: -0.741D-01 0.146D+00 0.104D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.26D-07 MaxDP=6.43D-06 DE=-2.76D-10 OVMax= 9.51D-06 Cycle 10 Pass 1 IDiag 1: E= -250.265162220882 Delta-E= -0.000000000128 Rises=F Damp=F DIIS: error= 4.85D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.265162220882 IErMin=10 ErrMin= 4.85D-07 ErrMax= 4.85D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 7.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.180D-03 0.173D-03-0.181D-03 0.605D-02 0.101D-01-0.951D-02 Coeff-Com: -0.481D-01-0.265D+00-0.250D+00 0.156D+01 Coeff: -0.180D-03 0.173D-03-0.181D-03 0.605D-02 0.101D-01-0.951D-02 Coeff: -0.481D-01-0.265D+00-0.250D+00 0.156D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=4.88D-06 DE=-1.28D-10 OVMax= 8.69D-06 Cycle 11 Pass 1 IDiag 1: E= -250.265162220931 Delta-E= -0.000000000049 Rises=F Damp=F DIIS: error= 1.12D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.265162220931 IErMin=11 ErrMin= 1.12D-07 ErrMax= 1.12D-07 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.908D-05-0.438D-05-0.167D-03-0.242D-03-0.285D-03 0.160D-01 Coeff-Com: 0.521D-02-0.434D-01-0.156D+00 0.145D+00 0.103D+01 Coeff: -0.908D-05-0.438D-05-0.167D-03-0.242D-03-0.285D-03 0.160D-01 Coeff: 0.521D-02-0.434D-01-0.156D+00 0.145D+00 0.103D+01 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=1.29D-06 DE=-4.92D-11 OVMax= 2.06D-06 Cycle 12 Pass 1 IDiag 1: E= -250.265162220932 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.59D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.265162220932 IErMin=12 ErrMin= 4.59D-08 ErrMax= 4.59D-08 EMaxC= 1.00D-01 BMatC= 2.83D-13 BMatP= 1.29D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.163D-04-0.228D-04-0.401D-04-0.715D-03-0.120D-02 0.584D-02 Coeff-Com: 0.625D-02 0.122D-01-0.198D-01-0.104D+00 0.298D+00 0.804D+00 Coeff: 0.163D-04-0.228D-04-0.401D-04-0.715D-03-0.120D-02 0.584D-02 Coeff: 0.625D-02 0.122D-01-0.198D-01-0.104D+00 0.298D+00 0.804D+00 Gap= 0.230 Goal= None Shift= 0.000 Gap= 0.101 Goal= None Shift= 0.000 RMSDP=9.54D-09 MaxDP=3.56D-07 DE=-1.02D-12 OVMax= 4.62D-07 SCF Done: E(UB+HF-LYP) = -250.265162221 A.U. after 12 cycles Convg = 0.9543D-08 -V/T = 2.0062 S**2 = 0.7574 KE= 2.487129054949D+02 PE=-1.025444203915D+03 EE= 2.985551223619D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.7574, after 0.7500 Leave Link 502 at Thu Jun 5 23:21:01 2008, MaxMem= 62914560 cpu: 47.8 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 23 NBE= 22 NFC= 0 NFV= 0 NROrb= 72 NOA= 23 NOB= 22 NVA= 49 NVB= 50 Leave Link 801 at Thu Jun 5 23:21:03 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l1101.exe) Using compressed storage, NAtomX= 15. Will process 16 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1176 NPrTT= 8196 LenC2= 1168 LenP2D= 5959. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Thu Jun 5 23:21:04 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 15. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Thu Jun 5 23:21:05 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 15. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 62914438. G2DrvN: will do 16 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 Thu Jun 5 23:22:19 2008, MaxMem= 62914560 cpu: 144.2 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: UHF 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= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 7712796. 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. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.54D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.682433D+02 2 -0.567763D+00 0.296612D+02 3 -0.246726D+00 0.295254D+01 0.732061D+02 Isotropic polarizability for W= 0.000000 57.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Thu Jun 5 23:22:35 2008, MaxMem= 62914560 cpu: 29.4 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66241 -10.48154 -10.48054 -10.43485 -10.43481 Alpha occ. eigenvalues -- -10.43010 -1.23990 -1.02988 -1.02334 -0.88203 Alpha occ. eigenvalues -- -0.85413 -0.77378 -0.72835 -0.69204 -0.67476 Alpha occ. eigenvalues -- -0.66179 -0.64315 -0.60065 -0.58785 -0.56516 Alpha occ. eigenvalues -- -0.53719 -0.51903 -0.49332 Alpha virt. eigenvalues -- -0.26371 -0.24249 -0.09765 -0.05790 -0.04039 Alpha virt. eigenvalues -- -0.03661 -0.03265 -0.02266 -0.01108 -0.00616 Alpha virt. eigenvalues -- 0.01650 0.04151 0.07834 0.09526 0.09592 Alpha virt. eigenvalues -- 0.10623 0.15902 0.16476 0.16916 0.17458 Alpha virt. eigenvalues -- 0.18519 0.21603 0.22758 0.24390 0.26096 Alpha virt. eigenvalues -- 0.28467 0.30615 0.37715 0.42509 0.42640 Alpha virt. eigenvalues -- 0.42682 0.44783 0.48761 0.49898 0.57288 Alpha virt. eigenvalues -- 0.59756 0.67683 0.85422 0.87125 0.88856 Alpha virt. eigenvalues -- 0.91840 0.96896 1.00804 1.02810 1.02917 Alpha virt. eigenvalues -- 1.05818 1.17533 1.21954 1.39320 Beta occ. eigenvalues -- -14.64296 -10.48184 -10.48083 -10.43305 -10.43301 Beta occ. eigenvalues -- -10.43078 -1.21128 -1.02081 -1.01689 -0.87324 Beta occ. eigenvalues -- -0.84434 -0.75327 -0.72119 -0.68537 -0.66648 Beta occ. eigenvalues -- -0.64768 -0.61392 -0.59707 -0.58174 -0.56418 Beta occ. eigenvalues -- -0.51259 -0.49375 Beta virt. eigenvalues -- -0.39249 -0.25620 -0.24243 -0.09414 -0.05175 Beta virt. eigenvalues -- -0.03891 -0.03485 -0.03104 -0.02051 -0.00871 Beta virt. eigenvalues -- -0.00475 0.02203 0.04491 0.07998 0.09473 Beta virt. eigenvalues -- 0.09928 0.10815 0.15878 0.16726 0.16842 Beta virt. eigenvalues -- 0.17758 0.19324 0.21986 0.22809 0.25478 Beta virt. eigenvalues -- 0.26173 0.30035 0.31540 0.37907 0.42871 Beta virt. eigenvalues -- 0.43021 0.43761 0.45231 0.49658 0.51766 Beta virt. eigenvalues -- 0.57408 0.61011 0.68498 0.85630 0.87187 Beta virt. eigenvalues -- 0.88982 0.92008 0.97282 1.01213 1.03314 Beta virt. eigenvalues -- 1.03449 1.05904 1.17953 1.23215 1.40542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289265 0.440290 -0.068922 -0.029418 -0.181509 0.435930 2 C 0.440290 4.982583 0.510172 -0.035490 -0.029734 -0.033103 3 C -0.068922 0.510172 4.943882 0.509924 -0.068165 -0.036638 4 C -0.029418 -0.035490 0.509924 4.989027 0.430655 -0.030108 5 C -0.181509 -0.029734 -0.068165 0.430655 5.312327 0.429366 6 N 0.435930 -0.033103 -0.036638 -0.030108 0.429366 6.142229 7 H 0.004451 -0.023675 0.330419 -0.023703 0.004413 0.000176 8 H 0.313954 -0.020055 0.003110 -0.000584 0.003831 -0.014852 9 H -0.023241 0.327487 -0.014459 0.002568 0.001261 0.003112 10 H 0.001231 0.002644 -0.014583 0.327660 -0.024599 0.003265 11 H 0.004023 -0.000653 0.003138 -0.018200 0.305686 -0.013696 12 H 0.002439 0.000193 -0.000013 0.000187 0.002389 0.001269 13 H 0.002471 0.000194 -0.000013 0.000183 0.002356 0.001266 14 H 0.000007 -0.000001 0.000003 0.000363 -0.001182 0.000083 15 H 0.000004 -0.000001 0.000007 0.000460 -0.001307 0.000064 7 8 9 10 11 12 1 C 0.004451 0.313954 -0.023241 0.001231 0.004023 0.002439 2 C -0.023675 -0.020055 0.327487 0.002644 -0.000653 0.000193 3 C 0.330419 0.003110 -0.014459 -0.014583 0.003138 -0.000013 4 C -0.023703 -0.000584 0.002568 0.327660 -0.018200 0.000187 5 C 0.004413 0.003831 0.001261 -0.024599 0.305686 0.002389 6 N 0.000176 -0.014852 0.003112 0.003265 -0.013696 0.001269 7 H 0.406305 -0.000037 -0.001784 -0.001767 -0.000038 0.000000 8 H -0.000037 0.389241 -0.000528 0.000002 -0.000076 -0.000021 9 H -0.001784 -0.000528 0.402360 -0.000066 0.000002 0.000000 10 H -0.001767 0.000002 -0.000066 0.404792 -0.000323 0.000000 11 H -0.000038 -0.000076 0.000002 -0.000323 0.394035 -0.000030 12 H 0.000000 -0.000021 0.000000 0.000000 -0.000030 0.585388 13 H 0.000000 -0.000021 0.000000 0.000000 -0.000033 0.388133 14 H 0.000000 0.000000 0.000000 0.000025 0.005801 0.000012 15 H 0.000000 0.000000 0.000000 0.000049 0.005869 0.000000 13 14 15 1 C 0.002471 0.000007 0.000004 2 C 0.000194 -0.000001 -0.000001 3 C -0.000013 0.000003 0.000007 4 C 0.000183 0.000363 0.000460 5 C 0.002356 -0.001182 -0.001307 6 N 0.001266 0.000083 0.000064 7 H 0.000000 0.000000 0.000000 8 H -0.000021 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000025 0.000049 11 H -0.000033 0.005801 0.005869 12 H 0.388133 0.000012 0.000000 13 H 0.585587 0.000009 -0.000001 14 H 0.000009 0.594388 0.394661 15 H -0.000001 0.394661 0.589317 Mulliken atomic charges: 1 1 C -0.190975 2 C -0.120851 3 C -0.097863 4 C -0.123523 5 C -0.185788 6 N 0.111640 7 H 0.305239 8 H 0.326036 9 H 0.303287 10 H 0.301671 11 H 0.314496 12 H 0.020054 13 H 0.019869 14 H 0.005831 15 H 0.010878 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.135060 2 C 0.182436 3 C 0.207376 4 C 0.178148 5 C 0.145417 6 N 0.151563 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 1.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.061544 0.024757 0.004581 -0.000335 0.007795 -0.040720 2 C 0.024757 0.098642 -0.009711 0.003797 -0.000487 -0.015322 3 C 0.004581 -0.009711 -0.046029 -0.009716 0.004588 0.001755 4 C -0.000335 0.003797 -0.009716 0.100904 0.023883 -0.015603 5 C 0.007795 -0.000487 0.004588 0.023883 -0.060545 -0.041465 6 N -0.040720 -0.015322 0.001755 -0.015603 -0.041465 0.989838 7 H -0.000294 -0.001768 0.007122 -0.001777 -0.000312 -0.000460 8 H 0.012329 -0.008516 0.000230 -0.000190 -0.000208 -0.007593 9 H -0.000483 -0.002990 -0.001025 0.000132 -0.000021 0.001218 10 H -0.000034 0.000142 -0.001057 -0.002957 -0.000327 0.001203 11 H -0.000245 -0.000171 0.000215 -0.008686 0.012996 -0.007589 12 H -0.000071 -0.000057 0.000006 -0.000058 -0.000068 -0.008128 13 H -0.000069 -0.000057 0.000006 -0.000057 -0.000069 -0.008120 14 H 0.000001 0.000000 0.000000 0.000023 -0.000019 0.000020 15 H 0.000001 0.000000 0.000000 0.000036 -0.000025 0.000015 7 8 9 10 11 12 1 C -0.000294 0.012329 -0.000483 -0.000034 -0.000245 -0.000071 2 C -0.001768 -0.008516 -0.002990 0.000142 -0.000171 -0.000057 3 C 0.007122 0.000230 -0.001025 -0.001057 0.000215 0.000006 4 C -0.001777 -0.000190 0.000132 -0.002957 -0.008686 -0.000058 5 C -0.000312 -0.000208 -0.000021 -0.000327 0.012996 -0.000068 6 N -0.000460 -0.007593 0.001218 0.001203 -0.007589 -0.008128 7 H 0.008263 -0.000011 -0.000568 -0.000563 -0.000011 0.000000 8 H -0.000011 0.036995 0.001117 0.000002 0.000030 0.000220 9 H -0.000568 0.001117 0.015120 0.000012 0.000002 0.000000 10 H -0.000563 0.000002 0.000012 0.014766 0.001098 0.000000 11 H -0.000011 0.000030 0.000002 0.001098 0.036931 0.000217 12 H 0.000000 0.000220 0.000000 0.000000 0.000217 0.012996 13 H 0.000000 0.000225 0.000000 0.000000 0.000211 0.008212 14 H 0.000000 0.000000 0.000000 -0.000002 -0.000281 -0.000003 15 H 0.000000 0.000000 0.000000 -0.000004 -0.000300 -0.000002 13 14 15 1 C -0.000069 0.000001 0.000001 2 C -0.000057 0.000000 0.000000 3 C 0.000006 0.000000 0.000000 4 C -0.000057 0.000023 0.000036 5 C -0.000069 -0.000019 -0.000025 6 N -0.008120 0.000020 0.000015 7 H 0.000000 0.000000 0.000000 8 H 0.000225 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 -0.000002 -0.000004 11 H 0.000211 -0.000281 -0.000300 12 H 0.008212 -0.000003 -0.000002 13 H 0.013025 -0.000003 -0.000001 14 H -0.000003 0.000440 0.000275 15 H -0.000001 0.000275 0.000468 Mulliken atomic spin densities: 1 1 C -0.054332 2 C 0.088259 3 C -0.049036 4 C 0.089396 5 C -0.054282 6 N 0.849048 7 H 0.009622 8 H 0.034628 9 H 0.012516 10 H 0.012282 11 H 0.034417 12 H 0.013265 13 H 0.013302 14 H 0.000452 15 H 0.000463 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.017008 2 C 0.002220 3 C 0.076296 4 C 0.002068 5 C -0.033054 6 N 0.173600 7 H 0.152000 8 H 0.195812 9 H 0.137346 10 H 0.134691 11 H 0.228534 12 H -0.019682 13 H -0.019609 14 H -0.008252 15 H -0.004961 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.178804 2 C 0.139566 3 C 0.228296 4 C 0.136758 5 C 0.182267 6 N 0.134309 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 984.5519 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9626 Y= 0.0033 Z= 1.2733 Tot= 6.0971 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.2145 YY= -38.5623 ZZ= -22.4382 XY= -0.7181 XZ= 0.8372 YZ= 0.4548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5239 YY= -13.8240 ZZ= 2.3001 XY= -0.7181 XZ= 0.8372 YZ= 0.4548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -82.6274 YYY= 0.0586 ZZZ= 6.3171 XYY= -52.7761 XXY= -0.7842 XXZ= -1.4282 XZZ= -31.8445 YZZ= -0.5411 YYZ= -5.4469 XYZ= 0.5436 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.5185 YYYY= -42.0150 ZZZZ= -384.5703 XXXY= 5.7543 XXXZ= 34.8064 YYYX= 5.6494 YYYZ= -2.5549 ZZZX= 51.3137 ZZZY= 2.5782 XXYY= -152.3672 XXZZ= -162.7273 YYZZ= -84.9729 XXYZ= 0.6772 YYXZ= 8.2499 ZZXY= -3.0294 N-N= 2.279110138370D+02 E-N=-1.025444204046D+03 KE= 2.487129054949D+02 Exact polarizability: 68.243 -0.568 29.661 -0.247 2.953 73.206 Approx polarizability: 117.474 -2.112 38.302 0.311 4.683 118.594 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.01622 -18.23010 -6.50495 -6.08091 2 C(13) 0.03153 35.44607 12.64804 11.82354 3 C(13) -0.01293 -14.53483 -5.18639 -4.84830 4 C(13) 0.03222 36.22072 12.92445 12.08193 5 C(13) -0.01534 -17.24111 -6.15206 -5.75102 6 N(14) 0.44971 145.30473 51.84834 48.46844 7 H(1) 0.00512 22.86896 8.16021 7.62826 8 H(1) 0.01672 74.73650 26.66784 24.92941 9 H(1) 0.00578 25.82165 9.21381 8.61318 10 H(1) 0.00571 25.51688 9.10506 8.51152 11 H(1) 0.01707 76.31732 27.23191 25.45672 12 H(1) 0.00942 42.10219 15.02311 14.04378 13 H(1) 0.00944 42.17505 15.04910 14.06808 14 H(1) 0.00037 1.66538 0.59425 0.55551 15 H(1) 0.00037 1.64117 0.58561 0.54743 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.014904 -0.111212 0.096308 2 Atom -0.069813 -0.035959 0.105771 3 Atom 0.017275 -0.051072 0.033796 4 Atom -0.063219 -0.036526 0.099746 5 Atom 0.037643 -0.111732 0.074089 6 Atom -0.970316 -0.775053 1.745369 7 Atom 0.000526 -0.003316 0.002789 8 Atom 0.027037 -0.014036 -0.013001 9 Atom 0.007779 -0.008312 0.000533 10 Atom 0.010642 -0.008398 -0.002243 11 Atom 0.027930 -0.014135 -0.013796 12 Atom -0.012600 -0.000708 0.013308 13 Atom -0.012491 -0.000578 0.013068 14 Atom 0.002703 -0.001974 -0.000729 15 Atom 0.002939 -0.001819 -0.001121 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.007854 -0.066820 0.007756 2 Atom 0.001600 -0.006713 0.003645 3 Atom -0.003503 0.001351 0.001583 4 Atom 0.002089 0.035677 0.000854 5 Atom -0.005923 0.075599 0.000095 6 Atom 0.014529 0.233211 0.037040 7 Atom -0.000193 0.000196 0.000127 8 Atom -0.002224 -0.005501 0.000303 9 Atom -0.000999 -0.009011 0.000646 10 Atom -0.000825 0.007366 -0.000252 11 Atom -0.002130 -0.001650 0.000087 12 Atom 0.000593 0.002110 -0.003466 13 Atom 0.001239 0.002612 0.003580 14 Atom -0.000156 -0.002213 0.000318 15 Atom 0.000677 -0.001713 -0.000040 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1118 -14.999 -5.352 -5.003 0.0509 0.9985 -0.0209 1 C(13) Bbb -0.0225 -3.023 -1.079 -1.008 0.8702 -0.0341 0.4915 Bcc 0.1343 18.022 6.431 6.012 -0.4901 0.0432 0.8706 Baa -0.0702 -9.414 -3.359 -3.140 0.9979 -0.0509 0.0391 2 C(13) Bbb -0.0360 -4.826 -1.722 -1.610 0.0518 0.9984 -0.0232 Bcc 0.1061 14.240 5.081 4.750 -0.0379 0.0252 0.9990 Baa -0.0513 -6.882 -2.456 -2.295 0.0514 0.9985 -0.0194 3 C(13) Bbb 0.0174 2.329 0.831 0.777 0.9957 -0.0527 -0.0768 Bcc 0.0339 4.553 1.624 1.519 0.0777 0.0154 0.9969 Baa -0.0708 -9.499 -3.390 -3.169 0.9774 -0.0545 -0.2042 4 C(13) Bbb -0.0364 -4.889 -1.745 -1.631 0.0516 0.9985 -0.0198 Bcc 0.1072 14.389 5.134 4.800 0.2050 0.0088 0.9787 Baa -0.1120 -15.034 -5.364 -5.015 0.0500 0.9985 -0.0208 5 C(13) Bbb -0.0217 -2.906 -1.037 -0.969 0.7838 -0.0522 -0.6188 Bcc 0.1337 17.939 6.401 5.984 0.6190 -0.0146 0.7852 Baa -0.9908 -38.213 -13.635 -12.746 0.9951 -0.0526 -0.0841 6 N(14) Bbb -0.7750 -29.891 -10.666 -9.971 0.0511 0.9985 -0.0194 Bcc 1.7658 68.104 24.301 22.717 0.0850 0.0150 0.9963 Baa -0.0033 -1.776 -0.634 -0.592 0.0511 0.9984 -0.0223 7 H(1) Bbb 0.0005 0.278 0.099 0.093 0.9952 -0.0528 -0.0829 Bcc 0.0028 1.498 0.535 0.500 0.0840 0.0180 0.9963 Baa -0.0142 -7.553 -2.695 -2.519 0.0520 0.9985 -0.0143 8 H(1) Bbb -0.0137 -7.333 -2.617 -2.446 0.1341 0.0072 0.9909 Bcc 0.0279 14.886 5.312 4.965 0.9896 -0.0535 -0.1335 Baa -0.0084 -4.469 -1.595 -1.491 0.0489 0.9985 -0.0230 9 H(1) Bbb -0.0056 -2.964 -1.058 -0.989 0.5594 -0.0084 0.8288 Bcc 0.0139 7.433 2.652 2.479 0.8274 -0.0534 -0.5590 Baa -0.0084 -4.501 -1.606 -1.501 0.0509 0.9985 -0.0198 10 H(1) Bbb -0.0056 -2.978 -1.063 -0.993 -0.4114 0.0390 0.9106 Bcc 0.0140 7.479 2.669 2.495 0.9100 -0.0382 0.4128 Baa -0.0142 -7.599 -2.711 -2.535 0.0501 0.9987 -0.0085 11 H(1) Bbb -0.0139 -7.395 -2.639 -2.467 0.0398 0.0065 0.9992 Bcc 0.0281 14.994 5.350 5.002 0.9980 -0.0504 -0.0394 Baa -0.0128 -6.849 -2.444 -2.284 0.9932 -0.0743 -0.0900 12 H(1) Bbb -0.0014 -0.758 -0.270 -0.253 0.0923 0.9721 0.2156 Bcc 0.0143 7.606 2.714 2.537 0.0715 -0.2224 0.9723 Baa -0.0128 -6.840 -2.441 -2.282 0.9932 -0.0742 -0.0899 13 H(1) Bbb -0.0014 -0.763 -0.272 -0.255 0.0499 0.9675 -0.2479 Bcc 0.0143 7.603 2.713 2.536 0.1054 0.2417 0.9646 Baa -0.0021 -1.138 -0.406 -0.380 -0.2112 0.8277 -0.5199 14 H(1) Bbb -0.0017 -0.890 -0.318 -0.297 0.3904 0.5591 0.7314 Bcc 0.0038 2.028 0.724 0.677 0.8961 -0.0485 -0.4412 Baa -0.0020 -1.082 -0.386 -0.361 -0.2837 0.8186 -0.4993 15 H(1) Bbb -0.0016 -0.861 -0.307 -0.287 0.2168 0.5620 0.7982 Bcc 0.0036 1.944 0.694 0.648 0.9341 0.1182 -0.3369 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jun 5 23:22:37 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole = 2.34587386D+00 1.31571492D-03 5.00960706D-01 Polarizability= 6.82432820D+01-5.67763014D-01 2.96611702D+01 -2.46725557D-01 2.95253567D+00 7.32060702D+01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068437 -0.000018050 0.000095177 2 6 -0.000024797 0.000004600 0.000209751 3 6 0.000024197 -0.000025056 0.000267086 4 6 0.000046450 0.000021165 0.000139010 5 6 0.000095110 -0.000084150 0.000055545 6 7 0.000014295 0.000056285 0.000296362 7 1 -0.000006975 0.000000862 0.000222024 8 1 0.000007040 -0.000004145 0.000265288 9 1 -0.000089328 -0.000001777 0.000207584 10 1 0.000086682 -0.000010100 0.000181703 11 1 -0.000137080 0.000098439 0.000351316 12 1 -0.000066968 -0.000469578 -0.000181703 13 1 0.000019606 0.000462433 -0.000194060 14 1 0.000029217 -0.000006809 0.000091225 15 1 0.000070989 -0.000024119 -0.000116584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469578 RMS 0.000160922 Leave Link 716 at Thu Jun 5 23:22:38 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/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= 5.15D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 8.44D-03 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 4.93D-02 Max difference between off-diagonal HyperPolarizability IMax= 1 JMax= 3 KMax= 3 EMax= 8.39D-01 Final packed hyperpolarizability: K= 1 block: 1 1 -0.123709D+03 K= 2 block: 1 2 1 -0.354865D+01 2 -0.118793D+01 -0.285869D+00 K= 3 block: 1 2 3 1 0.684240D+02 2 0.349134D+01 -0.923090D+01 3 0.357504D+02 0.302805D+01 0.868272D+03 Max difference between off-diagonal Polar Derivs IMax= 1 JMax= 3 KMax= 13 EMax= 2.64D-02 Leave Link 106 at Thu Jun 5 23:22:40 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole = 2.34628404D+00-4.26751758D-03 3.61273016D-01 Polarizability= 6.83587580D+01-5.61389474D-01 2.96433485D+01 -1.87899757D-01 2.95733963D+00 7.46891590D+01 HyperPolar =-1.23709479D+02-3.54864746D+00-1.18793108D+00 -2.85868933D-01 6.84240186D+01 3.49133662D+00 -9.23090087D+00 3.57504359D+01 3.02805192D+00 8.68272218D+02 Full mass-weighted force constant matrix: Low frequencies --- -13.3673 -5.1636 -0.0004 -0.0001 0.0007 2.6210 Low frequencies --- 13.0417 30.5101 41.8628 Diagonal vibrational polarizability: 7.1407498 17.5770445 24.0841188 Diagonal vibrational hyperpolarizability: -106.8278149 -1647.5310060 822.0610383 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 -- 11.2267 30.4422 41.8496 Red. masses -- 1.0285 1.1485 1.2600 Frc consts -- 0.0001 0.0006 0.0013 IR Inten -- 0.0109 0.0549 0.0706 Raman Activ -- 37.7746 6.5152 3.8416 Depolar (P) -- 0.7434 0.7468 0.7484 Depolar (U) -- 0.8528 0.8550 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.01 -0.03 0.00 0.04 0.00 2 6 0.01 0.00 0.01 -0.02 0.01 -0.02 0.01 0.08 0.00 3 6 0.01 -0.01 -0.01 -0.03 0.00 0.02 0.01 0.02 0.00 4 6 0.00 0.00 -0.02 -0.01 -0.01 0.05 0.00 -0.07 -0.01 5 6 -0.01 0.00 -0.02 0.03 -0.01 0.05 -0.01 -0.09 -0.01 6 7 -0.02 0.00 0.00 0.05 0.00 0.01 -0.01 -0.04 0.00 7 1 0.03 -0.01 -0.01 -0.07 0.00 0.02 0.01 0.04 0.00 8 1 -0.02 0.01 0.02 0.04 0.02 -0.06 0.00 0.08 0.01 9 1 0.01 0.00 0.02 -0.03 0.02 -0.05 0.01 0.14 0.00 10 1 0.01 0.00 -0.03 -0.02 -0.02 0.08 0.00 -0.11 -0.01 11 1 -0.02 0.00 -0.03 0.05 -0.02 0.07 -0.01 -0.14 -0.01 12 1 -0.04 0.02 0.01 0.11 -0.02 0.01 0.00 -0.22 -0.02 13 1 -0.04 0.02 0.00 0.09 -0.02 0.01 -0.04 -0.22 0.03 14 1 0.49 -0.42 0.59 -0.28 -0.09 -0.29 0.12 0.64 0.02 15 1 -0.22 0.37 -0.20 -0.48 0.26 -0.69 -0.05 0.61 0.16 4 5 6 A A A Frequencies -- 62.0968 77.5517 168.1331 Red. masses -- 1.3550 1.1473 1.0111 Frc consts -- 0.0031 0.0041 0.0168 IR Inten -- 0.1798 0.0048 0.2175 Raman Activ -- 0.3577 3.0179 35.3409 Depolar (P) -- 0.7432 0.7480 0.7499 Depolar (U) -- 0.8527 0.8558 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.04 0.00 0.04 0.00 0.00 0.00 2 6 0.00 -0.04 0.00 0.01 0.00 0.04 0.00 -0.01 0.00 3 6 0.00 -0.08 0.00 0.02 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 -0.04 0.00 0.01 0.00 5 6 0.00 0.08 0.00 -0.04 0.00 -0.03 0.00 0.01 0.00 6 7 0.01 0.11 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.16 0.00 0.06 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.09 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 9 1 0.00 -0.08 0.00 0.02 0.00 0.06 0.00 -0.02 0.00 10 1 0.00 -0.04 0.00 0.01 0.00 -0.07 0.00 0.02 0.00 11 1 0.01 0.12 0.00 -0.06 0.00 -0.06 0.00 0.00 0.00 12 1 -0.05 -0.66 -0.08 0.69 -0.04 -0.06 0.69 -0.07 0.02 13 1 -0.02 -0.66 0.11 0.69 -0.04 -0.05 -0.70 0.03 -0.10 14 1 -0.01 -0.10 0.02 -0.02 0.00 -0.01 -0.06 0.00 0.05 15 1 0.03 -0.09 -0.02 -0.03 0.00 -0.01 -0.06 0.00 0.05 7 8 9 A A A Frequencies -- 170.8101 186.5258 192.7485 Red. masses -- 1.0258 1.0090 1.0348 Frc consts -- 0.0176 0.0207 0.0227 IR Inten -- 4.2127 4.8320 27.0863 Raman Activ -- 3.6387 48.4236 28.3448 Depolar (P) -- 0.6356 0.7500 0.3393 Depolar (U) -- 0.7772 0.8571 0.5067 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 2 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 6 7 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.03 7 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 9 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 10 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 11 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 12 1 -0.10 0.01 -0.12 -0.06 -0.07 0.70 -0.08 -0.01 -0.70 13 1 0.08 -0.01 -0.11 0.06 -0.10 -0.70 -0.03 -0.01 -0.69 14 1 -0.56 -0.01 0.41 0.00 0.00 0.00 0.09 0.00 -0.06 15 1 -0.54 -0.03 0.42 0.00 0.00 0.00 0.09 0.01 -0.07 10 11 12 A A A Frequencies -- 264.0321 378.5235 422.8722 Red. masses -- 1.0144 2.3484 3.7796 Frc consts -- 0.0417 0.1982 0.3982 IR Inten -- 6.7679 0.3797 7.8192 Raman Activ -- 54.7195 0.4158 0.1753 Depolar (P) -- 0.7495 0.6893 0.7406 Depolar (U) -- 0.8568 0.8161 0.8510 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.15 0.00 -0.01 -0.13 0.00 2 6 0.00 -0.01 0.00 -0.01 -0.19 0.00 -0.01 -0.14 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.25 -0.01 4 6 0.00 0.01 0.00 0.01 0.20 0.00 -0.01 -0.12 0.00 5 6 0.00 0.00 0.00 -0.01 -0.15 0.00 -0.01 -0.15 0.00 6 7 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.32 -0.01 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.50 -0.01 8 1 0.00 0.02 0.00 0.03 0.63 -0.01 -0.02 -0.33 0.01 9 1 0.00 -0.02 0.00 -0.01 -0.24 0.01 -0.02 -0.37 0.01 10 1 0.00 0.01 0.01 0.01 0.27 -0.01 -0.02 -0.34 0.01 11 1 0.00 -0.03 0.00 -0.03 -0.58 0.01 -0.02 -0.39 0.01 12 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 13 1 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.02 14 1 0.52 -0.03 -0.46 -0.05 0.02 0.05 -0.02 0.01 0.02 15 1 -0.60 -0.15 0.36 0.06 0.03 -0.04 0.03 0.01 -0.02 13 14 15 A A A Frequencies -- 607.3156 611.1904 626.7082 Red. masses -- 2.4995 6.6230 7.0421 Frc consts -- 0.5432 1.4577 1.6296 IR Inten -- 26.3085 1.3369 0.4856 Raman Activ -- 0.5940 5.0646 48.1234 Depolar (P) -- 0.7401 0.7400 0.4600 Depolar (U) -- 0.8507 0.8506 0.6301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 0.00 -0.26 0.01 -0.22 0.19 -0.01 -0.01 2 6 0.01 0.16 0.00 0.23 -0.02 -0.25 0.23 -0.01 0.03 3 6 -0.01 -0.15 0.00 0.17 -0.01 -0.01 0.03 0.01 0.37 4 6 0.01 0.16 0.00 0.27 -0.01 0.21 -0.22 0.01 0.07 5 6 -0.01 -0.14 0.00 -0.22 0.02 0.26 -0.19 0.01 0.02 6 7 0.01 0.15 0.00 -0.14 0.01 0.01 -0.04 -0.01 -0.44 7 1 -0.03 -0.60 0.01 -0.19 0.01 0.02 0.03 0.01 0.37 8 1 -0.02 -0.46 0.01 -0.32 0.01 -0.10 -0.02 0.01 0.35 9 1 0.01 0.22 -0.01 0.31 -0.02 -0.12 0.06 -0.01 -0.22 10 1 0.01 0.23 -0.01 0.33 -0.01 0.06 -0.10 0.00 -0.21 11 1 -0.02 -0.45 0.01 -0.30 0.02 0.16 0.07 0.00 0.33 12 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 13 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 14 1 -0.01 0.01 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 15 1 0.01 0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 704.1333 774.6292 949.6238 Red. masses -- 1.3568 1.2174 1.2939 Frc consts -- 0.3963 0.4304 0.6875 IR Inten -- 0.5575 137.4949 0.9668 Raman Activ -- 0.2180 0.6271 0.1036 Depolar (P) -- 0.6545 0.7309 0.5566 Depolar (U) -- 0.7912 0.8445 0.7151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 0.00 0.00 0.06 0.00 -0.01 -0.09 0.00 2 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.08 0.00 4 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.04 0.00 5 6 0.01 0.12 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 6 7 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 7 1 0.00 0.01 0.00 -0.02 -0.40 0.01 -0.03 -0.47 0.01 8 1 0.03 0.52 -0.01 -0.02 -0.33 0.01 0.03 0.56 -0.01 9 1 0.03 0.51 -0.01 -0.03 -0.51 0.01 -0.02 -0.30 0.00 10 1 -0.02 -0.46 0.01 -0.03 -0.55 0.01 -0.01 -0.23 0.00 11 1 -0.02 -0.48 0.01 -0.02 -0.38 0.01 0.03 0.54 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 975.2966 1000.1523 1015.3595 Red. masses -- 4.6483 1.3802 4.7575 Frc consts -- 2.6051 0.8135 2.8898 IR Inten -- 2.5799 0.0306 0.2106 Raman Activ -- 52.3107 0.1866 47.4227 Depolar (P) -- 0.2699 0.3913 0.1171 Depolar (U) -- 0.4251 0.5625 0.2096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.14 0.00 -0.07 0.00 -0.18 0.01 -0.14 2 6 0.17 -0.01 -0.15 0.01 0.11 0.00 -0.23 0.02 0.11 3 6 0.02 0.00 0.27 0.00 0.00 0.00 0.03 0.00 0.31 4 6 -0.19 0.01 -0.12 -0.01 -0.11 0.00 0.24 -0.01 0.07 5 6 -0.01 0.00 -0.14 0.00 0.08 0.00 0.16 -0.01 -0.17 6 7 0.03 0.00 0.32 0.00 0.00 0.00 -0.01 0.00 -0.12 7 1 0.02 0.01 0.27 0.00 0.03 0.00 0.03 0.01 0.34 8 1 0.13 -0.03 -0.39 0.02 0.36 -0.01 -0.06 0.00 -0.40 9 1 0.04 0.00 -0.37 -0.03 -0.57 0.01 -0.34 0.00 -0.01 10 1 -0.10 -0.01 -0.36 0.03 0.58 -0.01 0.33 0.00 -0.07 11 1 -0.19 0.00 -0.36 -0.02 -0.42 0.01 0.00 -0.02 -0.39 12 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1035.0616 1065.9138 1082.6787 Red. masses -- 1.4650 2.3951 1.6914 Frc consts -- 0.9247 1.6033 1.1681 IR Inten -- 0.0303 2.2240 0.7853 Raman Activ -- 1.4920 0.5810 2.6066 Depolar (P) -- 0.7500 0.1953 0.7449 Depolar (U) -- 0.8571 0.3268 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.21 -0.01 0.01 0.06 0.00 0.11 2 6 0.01 0.09 0.00 -0.13 0.01 0.01 0.05 0.00 -0.09 3 6 -0.01 -0.15 0.00 0.00 0.00 0.00 -0.08 0.00 0.01 4 6 0.00 0.10 0.00 0.12 -0.01 -0.02 0.07 0.00 0.08 5 6 0.00 -0.03 0.00 -0.21 0.01 0.05 0.03 0.00 -0.12 6 7 0.00 0.01 0.00 0.00 0.00 0.04 -0.04 0.00 0.01 7 1 0.04 0.75 -0.02 0.01 0.00 0.00 -0.52 0.03 0.05 8 1 0.00 0.09 0.00 0.35 -0.02 -0.20 -0.14 0.02 0.47 9 1 -0.02 -0.42 0.01 -0.38 0.01 -0.37 -0.07 0.00 -0.30 10 1 -0.02 -0.44 0.01 0.31 -0.03 -0.45 0.00 0.01 0.28 11 1 0.00 0.10 0.00 -0.36 0.02 -0.10 -0.22 0.00 -0.44 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1199.2459 1202.9413 1300.9466 Red. masses -- 1.2144 1.0781 4.3792 Frc consts -- 1.0290 0.9192 4.3668 IR Inten -- 2.2554 0.0471 84.4132 Raman Activ -- 8.5265 0.4626 0.1573 Depolar (P) -- 0.7015 0.7344 0.3044 Depolar (U) -- 0.8246 0.8468 0.4667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.00 0.00 -0.01 -0.11 0.01 0.26 2 6 -0.03 0.00 -0.06 -0.02 0.00 -0.01 -0.10 0.00 -0.20 3 6 0.01 0.00 0.02 0.06 0.00 -0.01 0.17 -0.01 -0.02 4 6 0.01 0.00 -0.06 -0.02 0.00 0.03 -0.06 0.01 0.21 5 6 0.06 0.00 0.04 -0.01 0.00 0.00 -0.15 0.00 -0.23 6 7 0.00 0.00 0.02 0.00 0.00 0.00 0.14 -0.01 -0.01 7 1 0.10 0.00 0.01 0.67 -0.04 -0.06 0.04 0.00 0.00 8 1 -0.29 0.02 0.45 -0.05 0.00 0.08 0.33 -0.03 -0.46 9 1 -0.29 0.01 -0.45 -0.25 0.01 -0.35 0.08 0.00 0.06 10 1 0.15 -0.02 -0.39 -0.23 0.02 0.50 0.07 -0.01 -0.10 11 1 0.32 -0.01 0.35 -0.15 0.00 -0.16 0.42 -0.01 0.42 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1348.5059 1448.0685 1469.2695 Red. masses -- 1.3319 1.9429 2.1998 Frc consts -- 1.4270 2.4003 2.7980 IR Inten -- 1.7044 25.5105 27.8677 Raman Activ -- 0.2803 9.4802 3.4087 Depolar (P) -- 0.7467 0.6756 0.7499 Depolar (U) -- 0.8550 0.8064 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.10 0.01 0.15 -0.07 0.00 -0.03 2 6 0.06 0.00 0.05 0.07 0.00 0.00 -0.05 0.00 0.09 3 6 0.01 0.00 0.00 -0.01 0.00 -0.05 0.20 -0.01 -0.02 4 6 0.05 0.00 -0.06 -0.07 0.00 0.02 -0.06 0.00 -0.09 5 6 0.01 0.00 -0.02 0.13 0.00 0.13 -0.07 0.00 0.05 6 7 -0.11 0.01 0.01 -0.01 0.00 -0.09 0.17 -0.01 -0.01 7 1 -0.30 0.02 0.03 0.00 0.00 -0.06 -0.75 0.04 0.06 8 1 0.27 -0.02 -0.43 0.26 -0.02 -0.48 -0.20 0.01 0.16 9 1 -0.22 0.00 -0.38 -0.14 0.00 -0.35 -0.25 0.01 -0.17 10 1 -0.15 0.02 0.40 0.09 -0.01 -0.38 -0.22 0.02 0.22 11 1 0.34 -0.01 0.38 -0.36 0.01 -0.45 -0.23 0.01 -0.14 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1527.9893 1603.2205 3219.0751 Red. masses -- 3.9490 7.8357 1.0899 Frc consts -- 5.4322 11.8663 6.6540 IR Inten -- 1.1823 1.3504 87.7546 Raman Activ -- 16.7616 7.9043 163.7544 Depolar (P) -- 0.5556 0.7390 0.4672 Depolar (U) -- 0.7143 0.8499 0.6368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.17 0.24 -0.01 -0.09 -0.01 0.00 -0.01 2 6 0.14 0.00 0.27 -0.23 0.01 -0.13 0.00 0.00 0.00 3 6 -0.01 0.00 -0.17 0.42 -0.02 -0.04 0.00 0.00 0.00 4 6 -0.09 0.01 0.28 -0.21 0.01 0.16 0.02 0.00 0.01 5 6 -0.02 0.00 -0.17 0.25 -0.01 0.05 -0.06 0.00 0.05 6 7 0.01 0.00 0.05 -0.38 0.02 0.03 0.00 0.00 0.00 7 1 -0.03 0.00 -0.20 -0.41 0.02 0.04 0.00 0.00 0.06 8 1 -0.17 0.01 0.05 0.11 0.00 0.15 0.15 -0.01 0.09 9 1 -0.34 0.01 -0.45 0.01 0.01 0.29 -0.04 0.00 0.03 10 1 0.25 -0.02 -0.50 -0.04 0.00 -0.28 -0.27 0.01 -0.12 11 1 0.17 -0.01 0.02 0.08 -0.01 -0.17 0.71 -0.05 -0.60 12 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3234.3396 3240.6137 3256.3840 Red. masses -- 1.0897 1.0935 1.0975 Frc consts -- 6.7161 6.7656 6.8568 IR Inten -- 4.9444 23.2431 40.8811 Raman Activ -- 60.1168 77.9614 29.5239 Depolar (P) -- 0.4982 0.7286 0.4253 Depolar (U) -- 0.6651 0.8430 0.5968 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.05 0.00 -0.03 -0.02 0.00 -0.02 2 6 -0.03 0.00 0.02 0.02 0.00 -0.01 -0.04 0.00 0.03 3 6 0.00 0.00 -0.06 -0.01 0.00 -0.05 0.00 0.00 -0.01 4 6 0.02 0.00 0.01 0.01 0.00 0.01 -0.06 0.00 -0.03 5 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 0.01 0.68 0.05 0.01 0.61 0.01 0.00 0.11 8 1 -0.43 0.02 -0.25 0.60 -0.02 0.35 0.27 -0.01 0.16 9 1 0.41 -0.03 -0.27 -0.19 0.01 0.12 0.41 -0.03 -0.27 10 1 -0.20 0.01 -0.09 -0.15 0.01 -0.07 0.71 -0.03 0.31 11 1 0.01 0.00 -0.01 -0.17 0.01 0.15 0.15 -0.01 -0.13 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3262.9862 4355.8941 4424.3198 Red. masses -- 1.1022 1.0078 1.0078 Frc consts -- 6.9140 11.2668 11.6233 IR Inten -- 4.8887 165.0718 12.1357 Raman Activ -- 334.7279 1046.9507 98.1118 Depolar (P) -- 0.0971 0.2237 0.1224 Depolar (U) -- 0.1770 0.3657 0.2182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.01 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 -0.01 0.19 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.57 -0.04 -0.37 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.45 0.02 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.12 0.01 0.11 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.05 0.71 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.05 -0.71 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.56 0.37 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.56 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 83.07350 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 371.46271 513.06262 880.33909 X -0.62947 0.77633 0.03282 Y 0.02814 -0.01943 0.99941 Z 0.77651 0.63003 -0.00962 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23317 0.16882 0.09839 Rotational constants (GHZ): 4.85847 3.51758 2.05005 Zero-point vibrational energy 290385.6 (Joules/Mol) 69.40382 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 16.15 43.80 60.21 89.34 111.58 (Kelvin) 241.91 245.76 268.37 277.32 379.88 544.61 608.42 873.79 879.37 901.69 1013.09 1114.52 1366.30 1403.23 1438.99 1460.87 1489.22 1533.61 1557.73 1725.45 1730.76 1871.77 1940.20 2083.45 2113.95 2198.43 2306.67 4631.53 4653.49 4662.51 4685.20 4694.70 6267.15 6365.60 Zero-point correction= 0.110602 (Hartree/Particle) Thermal correction to Energy= 0.122100 Thermal correction to Enthalpy= 0.123045 Thermal correction to Gibbs Free Energy= 0.070892 Sum of electronic and zero-point Energies= -250.153745 Sum of electronic and thermal Energies= -250.142247 Sum of electronic and thermal Enthalpies= -250.141302 Sum of electronic and thermal Free Energies= -250.193455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.619 36.007 109.765 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.165 Rotational 0.889 2.981 26.620 Vibrational 74.842 30.046 42.602 Vibration 1 0.593 1.987 7.781 Vibration 2 0.594 1.984 5.800 Vibration 3 0.594 1.980 5.170 Vibration 4 0.597 1.972 4.389 Vibration 5 0.599 1.964 3.952 Vibration 6 0.625 1.882 2.456 Vibration 7 0.626 1.878 2.427 Vibration 8 0.632 1.858 2.262 Vibration 9 0.635 1.850 2.201 Vibration 10 0.671 1.739 1.635 Vibration 11 0.749 1.516 1.045 Vibration 12 0.785 1.421 0.882 Vibration 13 0.966 1.016 0.437 Vibration 14 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.246631D-32 -32.607952 -75.082585 Total V=0 0.184221D+19 18.265339 42.057497 Vib (Bot) 0.282589D-45 -45.548845 -104.880092 Vib (Bot) 1 0.184560D+02 1.266138 2.915390 Vib (Bot) 2 0.680105D+01 0.832576 1.917077 Vib (Bot) 3 0.494325D+01 0.694012 1.598023 Vib (Bot) 4 0.332467D+01 0.521749 1.201372 Vib (Bot) 5 0.265656D+01 0.424319 0.977031 Vib (Bot) 6 0.119934D+01 0.078941 0.181768 Vib (Bot) 7 0.117951D+01 0.071702 0.165101 Vib (Bot) 8 0.107433D+01 0.031140 0.071702 Vib (Bot) 9 0.103730D+01 0.015906 0.036626 Vib (Bot) 10 0.734169D+00 -0.134204 -0.309016 Vib (Bot) 11 0.478153D+00 -0.320433 -0.737825 Vib (Bot) 12 0.414317D+00 -0.382667 -0.881123 Vib (Bot) 13 0.244017D+00 -0.612580 -1.410518 Vib (Bot) 14 0.241494D+00 -0.617094 -1.420911 Vib (V=0) 0.211079D+06 5.324446 12.259990 Vib (V=0) 1 0.189628D+02 1.277902 2.942478 Vib (V=0) 2 0.731941D+01 0.864476 1.990529 Vib (V=0) 3 0.546847D+01 0.737866 1.698999 Vib (V=0) 4 0.386206D+01 0.586819 1.351201 Vib (V=0) 5 0.320320D+01 0.505584 1.164150 Vib (V=0) 6 0.179939D+01 0.255125 0.587446 Vib (V=0) 7 0.178111D+01 0.250691 0.577238 Vib (V=0) 8 0.168499D+01 0.226597 0.521758 Vib (V=0) 9 0.165152D+01 0.217884 0.501697 Vib (V=0) 10 0.138826D+01 0.142470 0.328050 Vib (V=0) 11 0.119183D+01 0.076215 0.175491 Vib (V=0) 12 0.114935D+01 0.060453 0.139199 Vib (V=0) 13 0.105637D+01 0.023815 0.054836 Vib (V=0) 14 0.105527D+01 0.023362 0.053792 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.297611D+08 7.473649 17.208713 Rotational 0.146627D+06 5.166214 11.895648 pyridine4Hp1 IR Spectrum 4 4 33333 1 111 11 1111111 4 3 22222 6 544 33 210000099 7 7666 4 321111 2 5 65431 0 264 40 098631075 7 0210 2 76987676431 4 6 36149 3 898 91 393655050 5 4717 3 94371882201 X X XXXXX X XXX XX XXX X XX X XXXX X XXXXXX XXX X XX X XX X X X X X XX X XX X X X X X X X X X X X X X X X X X X X 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 X pyridine4Hp1 Raman Spectrum 4 4 33333 1 111 11 1111111 4 3 22222 6 544 33 210000099 7 7666 4 321111 2 5 65431 0 264 40 098631075 7 0210 2 76987676431 4 6 36149 3 898 91 393655050 5 4717 3 94371882201 X X XXXXX X XXX XX XXXXXXXXX X XXXX X XXXXXXXXXXX X X X X X X X X X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086829 -0.000016718 0.000108800 2 6 0.000014104 -0.000007169 -0.000041012 3 6 0.000019943 -0.000029363 0.000004522 4 6 -0.000035119 0.000019848 0.000013129 5 6 0.000012620 -0.000083502 -0.000029946 6 7 0.000059922 0.000052310 -0.000012016 7 1 -0.000003407 0.000002888 0.000000479 8 1 0.000018391 -0.000000492 -0.000023397 9 1 0.000000524 -0.000002297 0.000005375 10 1 0.000005560 -0.000000952 -0.000007650 11 1 -0.000010111 0.000119458 -0.000013793 12 1 -0.000010718 0.000043827 -0.000008698 13 1 0.000000747 -0.000046133 -0.000002847 14 1 0.000002916 -0.000080622 0.000034164 15 1 0.000011457 0.000028917 -0.000027110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119458 RMS 0.000038984 Leave Link 716 at Thu Jun 5 23:22:42 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061543 RMS 0.000014827 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 --- -0.00001 0.00001 0.00006 0.00023 0.00036 Eigenvalues --- 0.00040 0.00103 0.00122 0.00162 0.00237 Eigenvalues --- 0.00344 0.00923 0.01480 0.01668 0.01783 Eigenvalues --- 0.02164 0.02787 0.02866 0.07802 0.08166 Eigenvalues --- 0.11175 0.11419 0.12227 0.12808 0.17078 Eigenvalues --- 0.19817 0.27960 0.35708 0.36222 0.36685 Eigenvalues --- 0.36981 0.37188 0.37213 0.37347 0.37702 Eigenvalues --- 0.39583 0.44075 0.49351 0.500851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000013 Eigenvector: 1 R1 0.00005 R2 0.00004 R3 -0.00001 R4 -0.01152 R5 -0.00004 R6 0.00000 R7 -0.00001 R8 0.00000 R9 -0.00007 R10 0.00000 R11 0.00011 R12 0.00009 R13 -0.00820 R14 0.00052 R15 -0.19157 R16 -0.00001 R17 0.00004 A1 0.00005 A2 -0.00005 A3 0.00000 A4 -0.00492 A5 -0.00003 A6 0.00003 A7 0.00000 A8 0.00000 A9 0.00005 A10 -0.00004 A11 0.00007 A12 -0.00011 A13 0.00004 A14 -0.00002 A15 0.00084 A16 -0.00082 A17 0.10152 A18 -0.00007 A19 0.08024 A20 0.00682 A21 -0.07131 A22 -0.00208 A23 -0.00074 A24 0.02753 A25 0.06460 A26 0.00098 A27 -0.61183 D1 0.00004 D2 0.00052 D3 -0.00107 D4 -0.00060 D5 0.00219 D6 0.00370 D7 -0.00125 D8 0.02450 D9 -0.00019 D10 0.02556 D11 0.00307 D12 0.00050 D13 0.00006 D14 0.00001 D15 -0.00044 D16 -0.00007 D17 -0.00106 D18 0.00037 D19 -0.00061 D20 -0.00087 D21 -0.00329 D22 0.00008 D23 -0.00234 D24 0.13727 D25 0.12210 D26 0.00167 D27 0.00122 D28 0.00398 D29 0.00353 D30 0.71736 D31 0.00431 D32 -0.01564 D33 0.06721 D34 0.08630 Quadratic step=2.850D+00 exceeds max=3.000D-01 adjusted using Lamda=-7.427D-05. Angle between NR and scaled steps= 16.46 degrees. Angle between quadratic step and forces= 72.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00395573 RMS(Int)= 0.03064826 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.03064826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67597 -0.00003 0.00000 -0.00017 -0.00001 2.67595 R2 2.51562 0.00006 0.00000 0.00019 0.00002 2.51564 R3 2.05181 0.00000 0.00000 -0.00001 0.00000 2.05181 R4 6.38339 0.00001 0.00000 0.00518 0.00052 6.38392 R5 2.66602 0.00000 0.00000 0.00006 0.00001 2.66603 R6 2.05060 0.00000 0.00000 0.00001 0.00000 2.05060 R7 2.66555 -0.00001 0.00000 -0.00008 -0.00001 2.66554 R8 2.05288 0.00000 0.00000 0.00000 0.00000 2.05289 R9 2.67706 0.00000 0.00000 0.00014 0.00002 2.67708 R10 2.05064 0.00000 0.00000 0.00001 0.00000 2.05065 R11 2.51447 -0.00003 0.00000 -0.00015 -0.00001 2.51446 R12 2.05384 -0.00001 0.00000 -0.00004 0.00000 2.05384 R13 6.51568 -0.00002 0.00000 -0.00642 -0.00058 6.51510 R14 4.94317 0.00000 0.00000 0.00600 0.00060 4.94378 R15 8.04090 0.00003 0.00000 0.09611 0.00965 8.05056 R16 1.41468 0.00005 0.00000 0.00009 0.00001 1.41469 R17 1.40836 0.00001 0.00000 0.00002 0.00008 1.40844 A1 2.00033 -0.00001 0.00000 -0.00006 -0.00001 2.00033 A2 2.18048 0.00003 0.00000 0.00039 0.00004 2.18052 A3 2.10237 -0.00002 0.00000 -0.00032 -0.00003 2.10234 A4 1.32238 -0.00002 0.00000 -0.00105 -0.00011 1.32227 A5 2.07544 0.00001 0.00000 0.00005 0.00000 2.07544 A6 2.06941 0.00000 0.00000 0.00002 0.00000 2.06941 A7 2.13834 -0.00001 0.00000 -0.00007 -0.00001 2.13834 A8 2.11314 0.00000 0.00000 -0.00002 0.00000 2.11314 A9 2.08504 0.00000 0.00000 -0.00006 -0.00001 2.08503 A10 2.08501 0.00001 0.00000 0.00008 0.00001 2.08501 A11 2.07635 0.00001 0.00000 0.00004 0.00000 2.07636 A12 2.13779 0.00000 0.00000 0.00013 0.00001 2.13781 A13 2.06904 -0.00001 0.00000 -0.00017 -0.00002 2.06902 A14 1.99923 -0.00002 0.00000 -0.00010 -0.00001 1.99922 A15 2.17996 0.00001 0.00000 -0.00065 -0.00006 2.17989 A16 2.10399 0.00000 0.00000 0.00075 0.00007 2.10407 A17 0.02731 -0.00004 0.00000 -0.05682 -0.00568 0.02163 A18 2.30187 0.00001 0.00000 0.00010 0.00001 2.30188 A19 3.08958 -0.00002 0.00000 -0.04474 -0.00447 3.08511 A20 1.98737 0.00001 0.00000 0.00032 0.00003 1.98740 A21 1.20845 0.00003 0.00000 0.04480 0.00448 1.21292 A22 1.45478 0.00000 0.00000 0.00124 0.00012 1.45490 A23 1.42907 0.00000 0.00000 -0.00236 -0.00024 1.42883 A24 1.40527 0.00002 0.00000 0.00145 0.00012 1.40538 A25 1.57059 0.00001 0.00000 -0.02731 -0.00276 1.56783 A26 3.02256 0.00001 0.00000 0.00231 0.00023 3.02279 A27 3.19860 -0.00001 0.00000 -0.01655 -0.00209 3.19651 D1 0.00006 0.00001 0.00000 0.00064 0.00006 0.00012 D2 -3.14147 0.00000 0.00000 0.00073 0.00007 -3.14139 D3 3.14133 0.00000 0.00000 -0.00030 -0.00003 3.14130 D4 -0.00020 0.00000 0.00000 -0.00022 -0.00002 -0.00022 D5 1.61438 -0.00001 0.00000 -0.01142 -0.00114 1.61324 D6 -1.62519 0.00000 0.00000 -0.00949 -0.00095 -1.62614 D7 -0.00095 -0.00001 0.00000 -0.00196 -0.00020 -0.00114 D8 -0.05893 -0.00001 0.00000 0.06822 0.00626 -0.05267 D9 3.14095 0.00000 0.00000 -0.00106 -0.00011 3.14085 D10 3.08297 0.00000 0.00000 0.06911 0.00635 3.08932 D11 -1.51856 0.00000 0.00000 -0.01143 -0.00114 -1.51970 D12 -0.00005 0.00000 0.00000 0.00050 0.00005 0.00000 D13 -3.14149 0.00000 0.00000 -0.00013 -0.00001 -3.14150 D14 3.14147 0.00000 0.00000 0.00041 0.00004 3.14151 D15 0.00003 0.00000 0.00000 -0.00022 -0.00002 0.00001 D16 0.00074 -0.00001 0.00000 -0.00068 -0.00007 0.00068 D17 3.14157 0.00000 0.00000 -0.00097 -0.00010 3.14147 D18 -3.14101 0.00000 0.00000 -0.00005 0.00000 -3.14101 D19 -0.00018 0.00000 0.00000 -0.00033 -0.00003 -0.00022 D20 -0.00138 0.00001 0.00000 -0.00030 -0.00003 -0.00141 D21 3.13929 0.00001 0.00000 -0.00141 -0.00014 3.13914 D22 3.14096 0.00000 0.00000 -0.00003 0.00000 3.14095 D23 -0.00157 0.00000 0.00000 -0.00113 -0.00011 -0.00168 D24 2.13850 0.00001 0.00000 -0.09909 -0.00990 2.12860 D25 -0.99647 -0.00001 0.00000 -0.10243 -0.01024 -1.00670 D26 0.00162 0.00000 0.00000 0.00178 0.00018 0.00179 D27 2.97883 0.00001 0.00000 0.00262 0.00026 2.97909 D28 -3.13909 0.00000 0.00000 0.00284 0.00028 -3.13881 D29 -0.16188 0.00001 0.00000 0.00368 0.00037 -0.16151 D30 -0.99899 0.00000 0.00000 -0.08143 -0.00770 -1.00670 D31 1.65948 0.00000 0.00000 -0.01034 -0.00103 1.65845 D32 1.53832 0.00000 0.00000 -0.00316 -0.00032 1.53800 D33 -0.86430 -0.00002 0.00000 -0.16475 -0.01591 -0.88020 D34 2.05981 -0.00001 0.00000 -0.09150 -0.00914 2.05067 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Thu Jun 5 23:22:46 2008.