Entering Gaussian System, Link 0=g03 Input=pyridine4Hm2.gjf Output=pyridine4Hm2.log Initial command: /usr/local/gaussian/g03/l1.exe /tmp/Gau-19494.inp -scrdir=/tmp/ Entering Link 1 = /usr/local/gaussian/g03/l1.exe PID= 19495. 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 8-Jun-2008 ****************************************** %chk=pyridine4Hm2.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 Sun Jun 8 18:00:22 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l101.exe) ------------ pyridine4Hm2 ------------ Redundant internal coordinates taken from checkpoint file: pyridine4Hm2.chk Charge = -2 Multiplicity = 1 C,0,0.6047575373,-0.4177422611,-0.6326176493 C,0,0.2726253021,-0.4237610349,0.7097791043 C,0,1.1609633289,0.0952189839,1.8173164549 C,0,2.4522890322,0.5633223005,1.1827797573 C,0,2.7145269114,0.5367350965,-0.1746123741 N,0,1.8504776111,0.0247730761,-1.2079297545 H,0,1.3298552944,-0.6646010902,2.6230417432 H,0,-0.1502454008,-0.7148353253,-1.3801259492 H,0,-0.7513953532,-0.7598579116,0.96110641 H,0,3.2176876914,1.0414231271,1.8232742252 H,0,3.6393712649,1.0002940634,-0.558434747 H,0,1.6714128501,1.2373672335,-2.7118384928 H,0,1.6241251367,1.7413078174,-3.3398435003 H,0,2.6957996192,-1.3418208104,-2.3603435948 H,0,3.0247021743,-1.8944402651,-2.8405626331 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 Sun Jun 8 18:00:23 2008, MaxMem= 62914560 cpu: 0.7 (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) 1.3829 estimate D2E/DX2 ! ! R2 R(1,6) 1.4417 estimate D2E/DX2 ! ! R3 R(1,8) 1.1032 estimate D2E/DX2 ! ! R4 R(1,12) 2.8636 estimate D2E/DX2 ! ! R5 R(2,3) 1.5117 estimate D2E/DX2 ! ! R6 R(2,9) 1.1067 estimate D2E/DX2 ! ! R7 R(3,4) 1.513 estimate D2E/DX2 ! ! R8 R(3,7) 1.1203 estimate D2E/DX2 ! ! R9 R(4,5) 1.3827 estimate D2E/DX2 ! ! R10 R(4,10) 1.1066 estimate D2E/DX2 ! ! R11 R(5,6) 1.441 estimate D2E/DX2 ! ! R12 R(5,11) 1.1034 estimate D2E/DX2 ! ! R13 R(5,14) 2.8821 estimate D2E/DX2 ! ! R14 R(6,12) 1.9402 estimate D2E/DX2 ! ! R15 R(6,14) 1.9774 estimate D2E/DX2 ! ! R16 R(12,13) 0.8066 estimate D2E/DX2 ! ! R17 R(14,15) 0.8026 estimate D2E/DX2 ! ! A1 A(2,1,6) 126.5989 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.4852 estimate D2E/DX2 ! ! A3 A(6,1,8) 113.8034 estimate D2E/DX2 ! ! A4 A(8,1,12) 85.3304 estimate D2E/DX2 ! ! A5 A(1,2,3) 124.651 estimate D2E/DX2 ! ! A6 A(1,2,9) 116.3598 estimate D2E/DX2 ! ! A7 A(3,2,9) 118.7926 estimate D2E/DX2 ! ! A8 A(2,3,4) 107.4875 estimate D2E/DX2 ! ! A9 A(2,3,7) 112.5 estimate D2E/DX2 ! ! A10 A(4,3,7) 112.5066 estimate D2E/DX2 ! ! A11 A(3,4,5) 124.5831 estimate D2E/DX2 ! ! A12 A(3,4,10) 118.7657 estimate D2E/DX2 ! ! A13 A(5,4,10) 116.4425 estimate D2E/DX2 ! ! A14 A(4,5,6) 126.6593 estimate D2E/DX2 ! ! A15 A(4,5,11) 119.495 estimate D2E/DX2 ! ! A16 A(6,5,11) 113.7284 estimate D2E/DX2 ! ! A17 A(11,5,14) 90.8866 estimate D2E/DX2 ! ! A18 A(1,6,5) 109.9378 estimate D2E/DX2 ! ! A19 A(1,6,14) 112.942 estimate D2E/DX2 ! ! A20 A(5,6,12) 112.9011 estimate D2E/DX2 ! ! A21 A(12,6,14) 91.1256 estimate D2E/DX2 ! ! A22 A(1,12,13) 154.7691 estimate D2E/DX2 ! ! A23 A(6,12,13) 178.0608 estimate D2E/DX2 ! ! A24 A(5,14,15) 154.1408 estimate D2E/DX2 ! ! A25 A(6,14,15) 178.6428 estimate D2E/DX2 ! ! A26 L(2,1,12,8,-2) 150.7173 estimate D2E/DX2 ! ! A27 L(4,5,14,11,-2) 151.301 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 2.58 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 177.4043 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -173.3128 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 1.5115 estimate D2E/DX2 ! ! D5 D(3,2,12,13) -109.5624 estimate D2E/DX2 ! ! D6 D(9,2,12,13) 42.6174 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -2.7466 estimate D2E/DX2 ! ! D8 D(2,1,6,14) 125.8486 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 173.3461 estimate D2E/DX2 ! ! D10 D(8,1,6,14) -58.0587 estimate D2E/DX2 ! ! D11 D(8,1,12,13) 39.9308 estimate D2E/DX2 ! ! D12 D(1,2,3,4) -1.6592 estimate D2E/DX2 ! ! D13 D(1,2,3,7) -126.055 estimate D2E/DX2 ! ! D14 D(9,2,3,4) -176.3671 estimate D2E/DX2 ! ! D15 D(9,2,3,7) 59.2371 estimate D2E/DX2 ! ! D16 D(2,3,4,5) 1.6132 estimate D2E/DX2 ! ! D17 D(2,3,4,10) 176.166 estimate D2E/DX2 ! ! D18 D(7,3,4,5) 126.005 estimate D2E/DX2 ! ! D19 D(7,3,4,10) -59.4422 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -2.4836 estimate D2E/DX2 ! ! D21 D(3,4,5,11) 173.3194 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -177.1511 estimate D2E/DX2 ! ! D23 D(10,4,5,11) -1.3481 estimate D2E/DX2 ! ! D24 D(3,4,14,15) -108.566 estimate D2E/DX2 ! ! D25 D(10,4,14,15) 50.3579 estimate D2E/DX2 ! ! D26 D(4,5,6,1) 2.7013 estimate D2E/DX2 ! ! D27 D(4,5,6,12) 132.4828 estimate D2E/DX2 ! ! D28 D(11,5,6,1) -173.3086 estimate D2E/DX2 ! ! D29 D(11,5,6,12) -43.5271 estimate D2E/DX2 ! ! D30 D(11,5,14,15) 50.6933 estimate D2E/DX2 ! ! D31 D(5,6,12,13) 56.032 estimate D2E/DX2 ! ! D32 D(14,6,12,13) -60.7334 estimate D2E/DX2 ! ! D33 D(1,6,14,15) 67.9483 estimate D2E/DX2 ! ! D34 D(12,6,14,15) -49.8268 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 Sun Jun 8 18:00:24 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 0.604758 -0.417742 -0.632618 2 6 0 0.272625 -0.423761 0.709779 3 6 0 1.160963 0.095219 1.817316 4 6 0 2.452289 0.563322 1.182780 5 6 0 2.714527 0.536735 -0.174612 6 7 0 1.850478 0.024773 -1.207930 7 1 0 1.329855 -0.664601 2.623042 8 1 0 -0.150245 -0.714835 -1.380126 9 1 0 -0.751395 -0.759858 0.961106 10 1 0 3.217688 1.041423 1.823274 11 1 0 3.639371 1.000294 -0.558435 12 1 0 1.671413 1.237367 -2.711838 13 1 0 1.624125 1.741308 -3.339844 14 1 0 2.695800 -1.341821 -2.360344 15 1 0 3.024702 -1.894440 -2.840563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382887 0.000000 3 C 2.564112 1.511663 0.000000 4 C 2.769752 2.439057 1.513037 0.000000 5 C 2.360492 2.769040 2.564425 1.382747 0.000000 6 N 1.441743 2.523570 3.103628 2.523431 1.440983 7 H 3.344551 2.199162 1.120288 2.200456 3.344756 8 H 1.103206 2.152033 3.549520 3.869801 3.350614 9 H 2.120413 1.106682 2.263044 3.473261 3.870869 10 H 3.871430 3.472755 2.263946 1.106638 2.121186 11 H 3.350405 3.869274 3.550473 2.152193 1.103424 12 H 2.863617 4.052582 4.698756 4.028915 2.831340 13 H 3.609665 4.786807 5.433270 4.746328 3.557901 14 H 2.865557 4.017494 4.676927 4.030210 2.882142 15 H 3.593298 4.726706 5.397046 4.749267 3.621341 6 7 8 9 10 6 N 0.000000 7 H 3.927165 0.000000 8 H 2.139992 4.268322 0.000000 9 H 3.477083 2.665090 2.417597 0.000000 10 H 3.477217 2.667219 4.968822 4.443148 0.000000 11 H 2.138604 4.269371 4.240052 4.968498 2.419100 12 H 1.940152 5.674072 2.983788 4.832125 4.795478 13 H 2.746413 6.436691 3.608535 5.513356 5.448584 14 H 1.977424 5.211388 3.074721 4.822226 4.843024 15 H 2.779869 5.851152 3.688446 5.477123 5.514337 11 12 13 14 15 11 H 0.000000 12 H 2.926809 0.000000 13 H 3.513766 0.806587 0.000000 14 H 3.102049 2.797343 3.407872 0.000000 15 H 3.737033 3.414115 3.928048 0.802605 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2-) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0238227 3.4123551 2.2582387 Leave Link 202 at Sun Jun 8 18:00:26 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.8023462044 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 Sun Jun 8 18:00:27 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= 1175 LenP2D= 6030. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:00:29 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:00:30 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine4Hm2.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jun 8 18:00:32 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.323366566120 DIIS: error= 3.90D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.323366566120 IErMin= 1 ErrMin= 3.90D-09 ErrMax= 3.90D-09 EMaxC= 1.00D-01 BMatC= 1.73D-15 BMatP= 1.73D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.00D-09 MaxDP=2.24D-08 OVMax= 3.51D-08 SCF Done: E(RB+HF-LYP) = -250.323366566 A.U. after 1 cycles Convg = 0.1997D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487832778621D+02 PE=-1.048387744800D+03 EE= 3.244787541674D+02 Leave Link 502 at Sun Jun 8 18:00:36 2008, MaxMem= 62914560 cpu: 4.5 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -13.90667 -9.83680 -9.83658 -9.81612 -9.81595 Alpha occ. eigenvalues -- -9.76979 -0.49793 -0.36838 -0.36505 -0.23349 Alpha occ. eigenvalues -- -0.21237 -0.12348 -0.09623 -0.08502 -0.08037 Alpha occ. eigenvalues -- -0.05913 -0.03369 -0.00182 0.04140 0.05713 Alpha occ. eigenvalues -- 0.11692 0.12557 0.15034 0.28094 Alpha virt. eigenvalues -- 0.37026 0.44801 0.45703 0.48428 0.48441 Alpha virt. eigenvalues -- 0.48915 0.51071 0.51182 0.51603 0.57831 Alpha virt. eigenvalues -- 0.58071 0.60125 0.61025 0.66103 0.66129 Alpha virt. eigenvalues -- 0.66817 0.69736 0.71852 0.75576 0.76504 Alpha virt. eigenvalues -- 0.77599 0.77639 0.79718 0.81291 0.86185 Alpha virt. eigenvalues -- 0.90159 0.92167 0.95076 0.95527 1.01543 Alpha virt. eigenvalues -- 1.06856 1.07778 1.08017 1.21927 1.23407 Alpha virt. eigenvalues -- 1.25014 1.36996 1.41133 1.43766 1.44925 Alpha virt. eigenvalues -- 1.49801 1.50950 1.55085 1.60096 1.62984 Alpha virt. eigenvalues -- 1.69953 1.73388 2.04277 Molecular Orbital Coefficients 20 21 22 23 24 O O O O O EIGENVALUES -- 0.05713 0.11692 0.12557 0.15034 0.28094 1 1 C 1S -0.00799 -0.00038 -0.02625 0.00615 -0.01250 2 2S 0.01690 0.00041 0.06398 -0.01041 0.02421 3 3S 0.03622 0.00047 0.09434 -0.03611 0.11482 4 4PX 0.17861 -0.11033 0.15599 0.01761 0.05247 5 4PY 0.05355 0.33913 0.00690 0.07688 -0.19155 6 4PZ 0.03252 -0.01694 -0.12751 -0.08544 0.04255 7 5PX 0.08160 -0.04210 0.00643 0.01170 0.02138 8 5PY 0.02374 0.16642 -0.02330 0.07929 -0.15417 9 5PZ 0.02386 0.00125 0.08427 -0.01351 0.02115 10 2 C 1S 0.02507 -0.00040 0.02466 -0.00928 0.00395 11 2S -0.04895 0.00347 -0.05323 0.02938 -0.02214 12 3S -0.12821 -0.01017 -0.15460 -0.04944 0.10425 13 4PX -0.24596 -0.11770 -0.06412 0.10712 0.04080 14 4PY -0.11682 0.31134 0.03276 -0.21507 -0.17136 15 4PZ -0.16555 -0.03925 0.14025 0.12306 -0.01255 16 5PX -0.09875 -0.04575 0.00545 0.00430 0.11571 17 5PY -0.04044 0.15202 0.04441 -0.18739 -0.13896 18 5PZ -0.07465 -0.02011 0.07690 0.01049 0.08463 19 3 C 1S -0.00013 -0.00003 -0.00827 0.03761 -0.04132 20 2S 0.00026 0.00002 0.02604 -0.09495 0.11351 21 3S 0.00081 0.00025 -0.03425 0.00382 0.00254 22 4PX 0.32468 -0.00125 -0.04138 0.15327 -0.18793 23 4PY 0.14771 -0.00039 0.08469 -0.24664 0.33650 24 4PZ 0.06947 0.00073 0.01441 -0.19111 0.16375 25 5PX 0.02408 0.00834 -0.01924 0.08150 -0.22628 26 5PY 0.01098 0.00389 0.02345 -0.08358 0.38038 27 5PZ 0.00504 0.00210 0.04582 -0.20397 0.23733 28 4 C 1S -0.02518 -0.00014 0.02457 -0.00925 0.00406 29 2S 0.04917 -0.00242 -0.05331 0.02950 -0.02194 30 3S 0.12904 0.01436 -0.15152 -0.05171 0.09766 31 4PX -0.28997 0.14226 -0.03116 0.05021 0.10485 32 4PY -0.12589 -0.29945 0.03934 -0.24326 -0.14392 33 4PZ 0.05021 0.04062 0.14744 0.11136 0.00176 34 5PX -0.11435 0.07648 -0.05850 0.12951 0.00093 35 5PY -0.05592 -0.13764 0.00986 -0.13183 -0.19167 36 5PZ 0.02811 0.02553 0.06024 0.04015 0.06675 37 5 C 1S 0.00820 0.00089 -0.02612 0.00611 -0.01263 38 2S -0.01741 -0.00180 0.06388 -0.01045 0.02406 39 3S -0.03712 -0.00171 0.09246 -0.03498 0.11880 40 4PX 0.15754 0.17445 -0.05000 -0.03479 0.09211 41 4PY 0.09859 -0.30878 -0.09520 0.04994 -0.17143 42 4PZ 0.03941 0.03550 -0.17170 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61 10 H 1S 0.00001 -0.00166 -0.00343 -0.00082 0.00152 62 2S 0.00133 -0.01475 -0.00543 0.00099 0.01179 63 11 H 1S 0.02107 0.01513 0.02653 0.00712 0.00142 64 2S 0.01854 0.01803 0.01555 0.00934 0.00110 65 12 H 1S -0.00001 -0.00004 -0.00041 0.00004 0.00162 66 2S -0.00005 -0.00156 -0.00280 -0.00053 0.00562 67 13 H 1S 0.00000 0.00000 -0.00001 0.00004 0.00019 68 2S -0.00006 0.00031 0.00068 0.00076 -0.00005 69 14 H 1S -0.00002 -0.00002 0.00000 -0.00022 0.00124 70 2S -0.00098 -0.00074 0.00000 -0.00317 0.00647 71 15 H 1S 0.00000 0.00000 0.00001 0.00004 0.00006 72 2S 0.00012 0.00016 0.00009 0.00162 -0.00152 46 47 48 49 50 46 6 N 1S 2.09702 47 2S -0.05136 0.45887 48 3S -0.04368 0.36160 0.50450 49 4PX 0.00000 0.00000 0.00000 0.58383 50 4PY 0.00000 0.00000 0.00000 0.00000 0.75151 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00000 0.00000 0.00000 0.03667 0.00000 53 5PY 0.00000 0.00000 0.00000 0.00000 0.20362 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00023 0.00000 0.00001 57 8 H 1S 0.00000 -0.00013 -0.00238 -0.00066 -0.00008 58 2S 0.00032 -0.00470 -0.01966 -0.00941 -0.00010 59 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 60 2S 0.00000 0.00001 -0.00016 0.00004 0.00004 61 10 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 62 2S 0.00000 0.00001 -0.00016 0.00001 -0.00004 63 11 H 1S 0.00000 -0.00013 -0.00239 -0.00060 -0.00018 64 2S 0.00032 -0.00471 -0.01963 -0.00807 -0.00375 65 12 H 1S 0.00000 0.00004 -0.00020 0.00003 0.00080 66 2S -0.00034 0.00465 0.01693 0.00028 0.01000 67 13 H 1S 0.00000 0.00000 -0.00053 0.00000 -0.00002 68 2S 0.00007 -0.00155 -0.01134 -0.00010 -0.00372 69 14 H 1S 0.00000 0.00002 -0.00038 0.00027 0.00076 70 2S -0.00031 0.00430 0.01518 0.00456 0.01205 71 15 H 1S 0.00000 0.00000 -0.00046 -0.00001 -0.00002 72 2S 0.00006 -0.00134 -0.01006 -0.00154 -0.00416 51 52 53 54 55 51 4PZ 0.69346 52 5PX 0.00000 0.06391 53 5PY 0.00000 0.00000 0.26400 54 5PZ 0.14098 0.00000 0.00000 0.12521 55 7 H 1S 0.00000 -0.00001 0.00002 0.00002 0.20707 56 2S -0.00001 -0.00010 0.00031 0.00013 0.15004 57 8 H 1S -0.00003 -0.00105 0.00017 -0.00052 0.00000 58 2S -0.00075 -0.00615 0.00425 -0.00193 0.00000 59 9 H 1S 0.00000 0.00010 0.00004 0.00004 0.00000 60 2S 0.00024 0.00088 0.00069 0.00150 0.00002 61 10 H 1S 0.00000 0.00007 -0.00001 0.00011 0.00000 62 2S 0.00035 0.00080 -0.00048 0.00271 0.00002 63 11 H 1S 0.00001 -0.00220 -0.00099 0.00173 0.00000 64 2S 0.00151 -0.00339 -0.00728 0.00657 0.00000 65 12 H 1S 0.00089 0.00020 0.00302 0.00037 0.00000 66 2S 0.01483 0.00103 0.02373 0.02103 0.00000 67 13 H 1S -0.00004 -0.00003 -0.00149 -0.00216 0.00000 68 2S -0.00530 -0.00064 -0.01992 -0.02198 0.00000 69 14 H 1S 0.00035 0.00089 0.00334 -0.00042 0.00000 70 2S 0.00754 0.00966 0.02973 0.00870 0.00000 71 15 H 1S -0.00002 -0.00059 -0.00161 -0.00102 0.00000 72 2S -0.00258 -0.00768 -0.02268 -0.00964 0.00000 56 57 58 59 60 56 2S 0.25770 57 8 H 1S 0.00000 0.21454 58 2S -0.00010 0.12579 0.21075 59 9 H 1S -0.00011 -0.00002 0.00024 0.21239 60 2S 0.00122 0.00018 0.00662 0.12983 0.22021 61 10 H 1S -0.00011 0.00000 0.00000 0.00000 0.00000 62 2S 0.00125 0.00000 0.00000 0.00000 -0.00007 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00010 0.00000 -0.00001 0.00000 0.00000 65 12 H 1S 0.00000 0.00000 -0.00011 0.00000 0.00000 66 2S 0.00000 -0.00005 -0.00214 0.00000 -0.00002 67 13 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 68 2S 0.00000 0.00001 0.00075 0.00000 0.00000 69 14 H 1S 0.00000 0.00000 -0.00004 0.00000 0.00000 70 2S 0.00001 -0.00001 -0.00041 0.00000 0.00000 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00005 0.00000 0.00000 61 62 63 64 65 61 10 H 1S 0.21236 62 2S 0.12973 0.21992 63 11 H 1S -0.00002 0.00018 0.21452 64 2S 0.00023 0.00656 0.12566 0.20957 65 12 H 1S 0.00000 0.00000 0.00000 -0.00013 0.17178 66 2S 0.00000 -0.00002 -0.00007 -0.00233 0.08493 67 13 H 1S 0.00000 0.00000 0.00000 0.00001 0.06799 68 2S 0.00000 0.00000 0.00002 0.00091 0.10577 69 14 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 70 2S 0.00000 0.00000 -0.00001 -0.00041 -0.00007 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00007 0.00001 66 67 68 69 70 66 2S 0.12696 67 13 H 1S 0.04655 0.20224 68 2S 0.05499 0.20113 0.48988 69 14 H 1S -0.00007 0.00000 0.00001 0.17288 70 2S -0.00051 0.00000 0.00019 0.08443 0.12829 71 15 H 1S 0.00000 0.00000 0.00000 0.06929 0.04641 72 2S 0.00017 0.00000 -0.00006 0.10680 0.05258 71 72 71 15 H 1S 0.20282 72 2S 0.19971 0.48268 Gross orbital populations: 1 1 1 C 1S 1.99811 2 2S 0.74176 3 3S 0.44713 4 4PX 0.83133 5 4PY 0.81414 6 4PZ 0.90541 7 5PX 0.13844 8 5PY 0.32617 9 5PZ 0.15733 10 2 C 1S 1.99814 11 2S 0.74015 12 3S 0.47377 13 4PX 0.85289 14 4PY 0.78839 15 4PZ 0.91345 16 5PX 0.13607 17 5PY 0.36565 18 5PZ 0.01992 19 3 C 1S 1.99811 20 2S 0.71787 21 3S 0.46138 22 4PX 0.81371 23 4PY 0.90007 24 4PZ 0.82766 25 5PX 0.12961 26 5PY 0.31839 27 5PZ 0.25286 28 4 C 1S 1.99814 29 2S 0.73987 30 3S 0.47435 31 4PX 0.86437 32 4PY 0.79824 33 4PZ 0.89224 34 5PX 0.16376 35 5PY 0.30255 36 5PZ 0.05741 37 5 C 1S 1.99811 38 2S 0.74201 39 3S 0.44699 40 4PX 0.84519 41 4PY 0.80883 42 4PZ 0.89664 43 5PX 0.18422 44 5PY 0.30123 45 5PZ 0.13353 46 6 N 1S 1.99870 47 2S 0.83525 48 3S 0.82456 49 4PX 0.89113 50 4PY 1.03929 51 4PZ 1.00949 52 5PX 0.06014 53 5PY 0.36883 54 5PZ 0.30362 55 7 H 1S 0.52027 56 2S 0.48358 57 8 H 1S 0.53143 58 2S 0.37278 59 9 H 1S 0.52837 60 2S 0.40149 61 10 H 1S 0.52833 62 2S 0.40118 63 11 H 1S 0.53134 64 2S 0.37251 65 12 H 1S 0.43735 66 2S 0.39986 67 13 H 1S 0.51400 68 2S 0.79244 69 14 H 1S 0.43967 70 2S 0.39768 71 15 H 1S 0.51478 72 2S 0.78639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.607131 0.520548 -0.181769 -0.003868 -0.188888 0.345161 2 C 0.520548 5.413107 0.318980 -0.052916 -0.003106 -0.090592 3 C -0.181769 0.318980 5.804650 0.319724 -0.183204 0.002391 4 C -0.003868 -0.052916 0.319724 5.413386 0.521754 -0.090619 5 C -0.188888 -0.003106 -0.183204 0.521754 5.605052 0.343893 6 N 0.345161 -0.090592 0.002391 -0.090619 0.343893 6.837973 7 H 0.000001 -0.043983 0.325363 -0.044720 -0.000347 0.000603 8 H 0.283377 -0.038839 0.011750 -0.003844 0.012732 -0.042810 9 H -0.036957 0.259526 -0.005418 0.008517 0.000446 0.003426 10 H 0.000522 0.008508 -0.004942 0.260439 -0.038151 0.003377 11 H 0.012739 -0.003897 0.011685 -0.037998 0.284212 -0.043154 12 H 0.000717 0.000282 -0.000336 0.000186 0.000554 0.097271 13 H 0.001182 0.000259 0.000031 0.000338 0.001861 -0.068754 14 H -0.002492 0.000381 0.001054 0.000428 -0.002005 0.096220 15 H 0.002402 0.000155 -0.000314 0.000125 0.001943 -0.063377 7 8 9 10 11 12 1 C 0.000001 0.283377 -0.036957 0.000522 0.012739 0.000717 2 C -0.043983 -0.038839 0.259526 0.008508 -0.003897 0.000282 3 C 0.325363 0.011750 -0.005418 -0.004942 0.011685 -0.000336 4 C -0.044720 -0.003844 0.008517 0.260439 -0.037998 0.000186 5 C -0.000347 0.012732 0.000446 -0.038151 0.284212 0.000554 6 N 0.000603 -0.042810 0.003426 0.003377 -0.043154 0.097271 7 H 0.764857 -0.000103 0.001120 0.001150 -0.000104 0.000000 8 H -0.000103 0.676880 0.007019 0.000002 -0.000016 -0.002311 9 H 0.001120 0.007019 0.692264 -0.000069 0.000001 -0.000016 10 H 0.001150 0.000002 -0.000069 0.691730 0.006952 -0.000018 11 H -0.000104 -0.000016 0.000001 0.006952 0.675407 -0.002530 12 H 0.000000 -0.002311 -0.000016 -0.000018 -0.002530 0.468598 13 H 0.000000 0.000771 0.000004 0.000005 0.000939 0.275296 14 H 0.000007 -0.000461 0.000000 0.000000 -0.000452 -0.000650 15 H -0.000001 0.000056 0.000001 0.000001 0.000068 0.000174 13 14 15 1 C 0.001182 -0.002492 0.002402 2 C 0.000259 0.000381 0.000155 3 C 0.000031 0.001054 -0.000314 4 C 0.000338 0.000428 0.000125 5 C 0.001861 -0.002005 0.001943 6 N -0.068754 0.096220 -0.063377 7 H 0.000000 0.000007 -0.000001 8 H 0.000771 -0.000461 0.000056 9 H 0.000004 0.000000 0.000001 10 H 0.000005 0.000000 0.000001 11 H 0.000939 -0.000452 0.000068 12 H 0.275296 -0.000650 0.000174 13 H 1.094375 0.000197 -0.000064 14 H 0.000197 0.470038 0.275082 15 H -0.000064 0.275082 1.084919 Mulliken atomic charges: 1 1 C -0.359807 2 C -0.288413 3 C -0.419646 4 C -0.290933 5 C -0.356747 6 N -0.331010 7 H -0.003843 8 H 0.095798 9 H 0.070136 10 H 0.070494 11 H 0.096146 12 H 0.162783 13 H -0.306440 14 H 0.162652 15 H -0.301170 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.264009 2 C -0.218277 3 C -0.423488 4 C -0.220439 5 C -0.260602 6 N -0.613185 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= -2.00000 Electronic spatial extent (au): = 1135.2591 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.9624 Y= -1.3145 Z= 0.7407 Tot= 15.0383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.4977 YY= -58.0539 ZZ= -85.3771 XY= 1.1100 XZ= 10.0245 YZ= -3.1237 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5215 YY= 15.9224 ZZ= -11.4009 XY= 1.1100 XZ= 10.0245 YZ= -3.1237 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -297.1378 YYY= -6.6400 ZZZ= 24.1670 XYY= -94.8871 XXY= 7.7927 XXZ= 27.6037 XZZ= -137.1954 YZZ= -16.6464 YYZ= 14.8596 XYZ= -9.9773 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.8897 YYYY= -221.1047 ZZZZ= -930.1340 XXXY= -3.3439 XXXZ= 104.6416 YYYX= -42.2627 YYYZ= -16.7608 ZZZX= 140.4460 ZZZY= -8.5115 XXYY= -254.4622 XXZZ= -410.6290 YYZZ= -214.4637 XXYZ= -42.4134 YYXZ= 53.9258 ZZXY= -7.0398 N-N= 2.248023462044D+02 E-N=-1.048387744387D+03 KE= 2.487832778621D+02 Orbital energies and kinetic energies (alpha): 1 2 20 O 0.05713 1.36927 21 O 0.11692 1.06864 22 O 0.12557 1.65023 23 O 0.15034 1.21457 24 O 0.28094 1.30455 25 V 0.37026 1.20096 26 V 0.44801 1.16813 27 V 0.45703 0.93828 28 V 0.48428 1.23930 29 V 0.48441 1.06776 Total kinetic energy from orbitals= 2.487832778621D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 8 18:00:41 2008, MaxMem= 62914560 cpu: 0.6 (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= 1175 LenP2D= 6030. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 8 18:00:43 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 Sun Jun 8 18:00:45 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 Sun Jun 8 18:00:58 2008, MaxMem= 62914560 cpu: 8.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-5.88666829D+00-5.17174429D-01 2.91428140D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036988 -0.000090020 0.000269166 2 6 -0.000118345 -0.000079052 -0.000091401 3 6 0.000248317 0.000073056 -0.000019881 4 6 -0.000268039 -0.000056819 0.000176091 5 6 0.000250716 0.000017072 0.000154023 6 7 -0.000094894 -0.000055062 -0.000388541 7 1 -0.000013248 0.000026935 -0.000042835 8 1 0.000079011 0.000078414 -0.000117058 9 1 0.000005652 0.000057924 0.000060384 10 1 -0.000012089 -0.000034368 -0.000043322 11 1 -0.000097401 0.000004912 -0.000045091 12 1 0.000499525 0.000379241 0.000252160 13 1 -0.000350708 -0.000244643 -0.000174902 14 1 -0.000368467 -0.000184024 0.000084156 15 1 0.000276958 0.000106434 -0.000072949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499525 RMS 0.000184085 Leave Link 716 at Sun Jun 8 18:00:59 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000229990 RMS 0.000059667 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 --- 0.00230 0.00230 0.00789 0.01099 0.01216 Eigenvalues --- 0.01336 0.01820 0.01877 0.02585 0.02914 Eigenvalues --- 0.03073 0.03292 0.04793 0.05222 0.05413 Eigenvalues --- 0.07340 0.10093 0.11384 0.11654 0.14776 Eigenvalues --- 0.14856 0.15702 0.15896 0.19897 0.21021 Eigenvalues --- 0.21867 0.29920 0.30373 0.31364 0.31535 Eigenvalues --- 0.31768 0.32116 0.32539 0.32954 0.32959 Eigenvalues --- 0.33306 0.33330 0.45320 0.481161000.00000 Eigenvalues --- 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=-2.28453718D-06. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060820 RMS(Int)= 0.00002461 Iteration 2 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61328 0.00004 0.00000 0.00005 0.00005 2.61332 R2 2.72450 0.00000 0.00000 0.00014 0.00015 2.72464 R3 2.08476 0.00000 0.00000 0.00001 0.00001 2.08477 R4 5.41145 0.00007 0.00000 0.00209 0.00209 5.41354 R5 2.85663 0.00005 0.00000 0.00017 0.00017 2.85680 R6 2.09133 -0.00001 0.00000 -0.00003 -0.00003 2.09130 R7 2.85922 -0.00023 0.00000 -0.00076 -0.00076 2.85846 R8 2.11704 -0.00005 0.00000 -0.00017 -0.00017 2.11687 R9 2.61301 0.00006 0.00000 0.00011 0.00010 2.61312 R10 2.09124 -0.00005 0.00000 -0.00014 -0.00014 2.09110 R11 2.72306 0.00010 0.00000 0.00034 0.00034 2.72340 R12 2.08517 -0.00006 0.00000 -0.00019 -0.00019 2.08498 R13 5.44646 0.00005 0.00000 0.00000 0.00000 5.44646 R14 3.66636 -0.00005 0.00000 -0.00010 -0.00010 3.66626 R15 3.73679 -0.00003 0.00000 0.00053 0.00053 3.73732 R16 1.52423 0.00000 0.00000 0.00001 0.00001 1.52424 R17 1.51670 0.00008 0.00000 0.00027 0.00027 1.51697 A1 2.20957 0.00004 0.00000 0.00037 0.00037 2.20994 A2 2.08541 0.00008 0.00000 0.00053 0.00053 2.08594 A3 1.98624 -0.00012 0.00000 -0.00096 -0.00096 1.98528 A4 1.48930 -0.00006 0.00000 -0.00050 -0.00051 1.48879 A5 2.17557 -0.00004 0.00000 -0.00027 -0.00027 2.17530 A6 2.03086 0.00006 0.00000 0.00055 0.00055 2.03141 A7 2.07332 -0.00003 0.00000 -0.00037 -0.00037 2.07295 A8 1.87601 0.00002 0.00000 0.00009 0.00009 1.87610 A9 1.96350 -0.00001 0.00000 -0.00005 -0.00005 1.96345 A10 1.96361 0.00000 0.00000 0.00003 0.00003 1.96364 A11 2.17439 0.00006 0.00000 0.00021 0.00021 2.17460 A12 2.07285 0.00000 0.00000 0.00005 0.00005 2.07291 A13 2.03230 -0.00006 0.00000 -0.00027 -0.00027 2.03203 A14 2.21062 -0.00002 0.00000 0.00003 0.00003 2.21066 A15 2.08558 0.00005 0.00000 0.00043 0.00043 2.08601 A16 1.98494 -0.00004 0.00000 -0.00053 -0.00053 1.98440 A17 1.58627 -0.00002 0.00000 0.00009 0.00009 1.58636 A18 1.91878 -0.00006 0.00000 -0.00041 -0.00041 1.91836 A19 1.97121 0.00004 0.00000 0.00002 0.00002 1.97123 A20 1.97050 -0.00005 0.00000 -0.00048 -0.00048 1.97002 A21 1.59044 0.00003 0.00000 0.00020 0.00019 1.59063 A22 2.70123 -0.00016 0.00000 -0.00135 -0.00135 2.69988 A23 3.10775 0.00019 0.00000 0.00181 0.00182 3.10956 A24 2.69026 -0.00009 0.00000 -0.00081 -0.00081 2.68945 A25 3.11790 0.00008 0.00000 0.00066 0.00066 3.11856 A26 2.63051 -0.00003 0.00000 -0.00029 -0.00029 2.63022 A27 2.64070 0.00003 0.00000 0.00032 0.00032 2.64102 D1 0.04503 -0.00001 0.00000 -0.00049 -0.00049 0.04454 D2 3.09629 -0.00001 0.00000 -0.00167 -0.00167 3.09462 D3 -3.02488 0.00004 0.00000 0.00072 0.00073 -3.02415 D4 0.02638 0.00004 0.00000 -0.00046 -0.00046 0.02593 D5 -1.91222 -0.00006 0.00000 -0.00123 -0.00122 -1.91345 D6 0.74381 -0.00010 0.00000 -0.00275 -0.00274 0.74107 D7 -0.04794 0.00001 0.00000 0.00054 0.00054 -0.04740 D8 2.19647 -0.00001 0.00000 -0.00038 -0.00038 2.19610 D9 3.02546 -0.00002 0.00000 -0.00057 -0.00057 3.02489 D10 -1.01332 -0.00004 0.00000 -0.00148 -0.00148 -1.01480 D11 0.69692 0.00012 0.00000 -0.00010 -0.00009 0.69683 D12 -0.02896 0.00000 0.00000 0.00020 0.00020 -0.02876 D13 -2.20008 0.00000 0.00000 0.00013 0.00013 -2.19995 D14 -3.07819 0.00000 0.00000 0.00136 0.00136 -3.07682 D15 1.03388 0.00000 0.00000 0.00129 0.00129 1.03517 D16 0.02815 0.00000 0.00000 -0.00005 -0.00005 0.02811 D17 3.07468 0.00000 0.00000 -0.00009 -0.00009 3.07459 D18 2.19920 0.00000 0.00000 -0.00002 -0.00002 2.19918 D19 -1.03746 0.00000 0.00000 -0.00007 -0.00006 -1.03753 D20 -0.04335 0.00001 0.00000 0.00018 0.00018 -0.04317 D21 3.02499 -0.00002 0.00000 -0.00108 -0.00108 3.02391 D22 -3.09187 0.00001 0.00000 0.00021 0.00020 -3.09166 D23 -0.02353 -0.00002 0.00000 -0.00106 -0.00106 -0.02459 D24 -1.89483 -0.00003 0.00000 -0.00009 -0.00009 -1.89492 D25 0.87891 -0.00001 0.00000 -0.00015 -0.00015 0.87876 D26 0.04715 -0.00001 0.00000 -0.00040 -0.00040 0.04675 D27 2.31226 -0.00002 0.00000 0.00053 0.00054 2.31280 D28 -3.02481 0.00001 0.00000 0.00077 0.00077 -3.02404 D29 -0.75969 0.00000 0.00000 0.00170 0.00170 -0.75799 D30 0.88476 0.00007 0.00000 0.00171 0.00171 0.88647 D31 0.97794 0.00001 0.00000 0.00322 0.00322 0.98116 D32 -1.06000 0.00001 0.00000 0.00372 0.00372 -1.05628 D33 1.18592 0.00005 0.00000 0.00259 0.00259 1.18851 D34 -0.86964 -0.00004 0.00000 0.00112 0.00112 -0.86852 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.002022 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-1.141520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:01:01 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 0.604634 -0.418117 -0.632375 2 6 0 0.272526 -0.424148 0.710053 3 6 0 1.161253 0.094892 1.817374 4 6 0 2.452037 0.563013 1.182710 5 6 0 2.714233 0.536598 -0.174750 6 7 0 1.850040 0.024778 -1.208269 7 1 0 1.330363 -0.664891 2.622967 8 1 0 -0.150229 -0.714402 -1.380352 9 1 0 -0.751758 -0.759001 0.961893 10 1 0 3.217508 1.041184 1.822935 11 1 0 3.638301 1.001044 -0.559082 12 1 0 1.672358 1.237767 -2.711956 13 1 0 1.624178 1.741832 -3.339800 14 1 0 2.695967 -1.342172 -2.360301 15 1 0 3.025542 -1.894995 -2.840059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382911 0.000000 3 C 2.564034 1.511753 0.000000 4 C 2.769485 2.438884 1.512633 0.000000 5 C 2.360362 2.769086 2.564256 1.382802 0.000000 6 N 1.441820 2.523894 3.103845 2.523664 1.441163 7 H 3.344372 2.199140 1.120200 2.200054 3.344531 8 H 1.103211 2.152385 3.549703 3.869479 3.350167 9 H 2.120776 1.106666 2.262873 3.472864 3.870869 10 H 3.871073 3.472552 2.263555 1.106562 2.120999 11 H 3.350003 3.869149 3.550270 2.152425 1.103323 12 H 2.864724 4.053595 4.699172 4.028848 2.830999 13 H 3.610402 4.787457 5.433521 4.746374 3.557858 14 H 2.865882 4.017823 4.676908 4.030156 2.882142 15 H 3.593861 4.727132 5.396935 4.749040 3.621247 6 7 8 9 10 6 N 0.000000 7 H 3.927349 0.000000 8 H 2.139410 4.268626 0.000000 9 H 3.477537 2.665193 2.418664 0.000000 10 H 3.477247 2.666844 4.968378 4.442649 0.000000 11 H 2.138321 4.269350 4.239127 4.968274 2.419232 12 H 1.940100 5.674369 2.984285 4.833279 4.794931 13 H 2.746400 6.436865 3.608468 5.513964 5.448251 14 H 1.977706 5.211194 3.074936 4.823264 4.842711 15 H 2.780301 5.850764 3.689183 5.478441 5.513756 11 12 13 14 15 11 H 0.000000 12 H 2.925036 0.000000 13 H 3.512528 0.806593 0.000000 14 H 3.102103 2.797771 3.408700 0.000000 15 H 3.737027 3.414926 3.929386 0.802746 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2-) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0242127 3.4118888 2.2582550 Leave Link 202 at Sun Jun 8 18:01:03 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.8014197012 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 Sun Jun 8 18:01:04 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= 1175 LenP2D= 6030. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:01:07 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:01:08 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. Leave Link 401 at Sun Jun 8 18:01:10 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.323367814192 DIIS: error= 3.69D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.323367814192 IErMin= 1 ErrMin= 3.69D-05 ErrMax= 3.69D-05 EMaxC= 1.00D-01 BMatC= 2.00D-07 BMatP= 2.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.81D-05 MaxDP=1.74D-04 OVMax= 3.64D-04 Cycle 2 Pass 1 IDiag 1: E= -250.323368316282 Delta-E= -0.000000502090 Rises=F Damp=F DIIS: error= 2.47D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.323368316282 IErMin= 2 ErrMin= 2.47D-05 ErrMax= 2.47D-05 EMaxC= 1.00D-01 BMatC= 2.35D-08 BMatP= 2.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D+00 0.899D+00 Coeff: 0.101D+00 0.899D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.04D-05 MaxDP=1.12D-04 DE=-5.02D-07 OVMax= 2.96D-04 Cycle 3 Pass 1 IDiag 1: E= -250.323368232507 Delta-E= 0.000000083775 Rises=F Damp=F DIIS: error= 5.71D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.323368316282 IErMin= 2 ErrMin= 2.47D-05 ErrMax= 5.71D-05 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.464D-01 0.711D+00 0.336D+00 Coeff: -0.464D-01 0.711D+00 0.336D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.63D-06 MaxDP=8.46D-05 DE= 8.38D-08 OVMax= 1.91D-04 Cycle 4 Pass 1 IDiag 1: E= -250.323368350305 Delta-E= -0.000000117798 Rises=F Damp=F DIIS: error= 6.20D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.323368350305 IErMin= 4 ErrMin= 6.20D-06 ErrMax= 6.20D-06 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 2.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.294D-01 0.348D+00 0.198D+00 0.483D+00 Coeff: -0.294D-01 0.348D+00 0.198D+00 0.483D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.22D-06 MaxDP=1.39D-05 DE=-1.18D-07 OVMax= 2.62D-05 Cycle 5 Pass 1 IDiag 1: E= -250.323368352760 Delta-E= -0.000000002455 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.323368352760 IErMin= 5 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 1.02D-10 BMatP= 1.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-02 0.704D-02 0.216D-01 0.191D+00 0.783D+00 Coeff: -0.320D-02 0.704D-02 0.216D-01 0.191D+00 0.783D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=7.52D-06 DE=-2.45D-09 OVMax= 3.96D-05 Cycle 6 Pass 1 IDiag 1: E= -250.323368353218 Delta-E= -0.000000000458 Rises=F Damp=F DIIS: error= 1.25D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.323368353218 IErMin= 6 ErrMin= 1.25D-06 ErrMax= 1.25D-06 EMaxC= 1.00D-01 BMatC= 6.48D-11 BMatP= 1.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-02-0.458D-01-0.257D-01-0.750D-02 0.439D+00 0.637D+00 Coeff: 0.257D-02-0.458D-01-0.257D-01-0.750D-02 0.439D+00 0.637D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.12D-07 MaxDP=3.15D-06 DE=-4.58D-10 OVMax= 1.34D-05 Cycle 7 Pass 1 IDiag 1: E= -250.323368353343 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 2.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.323368353343 IErMin= 7 ErrMin= 2.47D-07 ErrMax= 2.47D-07 EMaxC= 1.00D-01 BMatC= 8.26D-12 BMatP= 6.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-02-0.237D-01-0.209D-01-0.631D-01 0.960D-01 0.240D+00 Coeff-Com: 0.770D+00 Coeff: 0.214D-02-0.237D-01-0.209D-01-0.631D-01 0.960D-01 0.240D+00 Coeff: 0.770D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.82D-07 MaxDP=2.30D-06 DE=-1.25D-10 OVMax= 1.01D-05 Cycle 8 Pass 1 IDiag 1: E= -250.323368353374 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.323368353374 IErMin= 8 ErrMin= 2.22D-07 ErrMax= 2.22D-07 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 8.26D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.456D-03-0.274D-02-0.417D-02-0.284D-01-0.196D-01-0.929D-01 Coeff-Com: 0.337D+00 0.810D+00 Coeff: 0.456D-03-0.274D-02-0.417D-02-0.284D-01-0.196D-01-0.929D-01 Coeff: 0.337D+00 0.810D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=7.55D-07 DE=-3.03D-11 OVMax= 3.77D-06 Cycle 9 Pass 1 IDiag 1: E= -250.323368353379 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.07D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.323368353379 IErMin= 9 ErrMin= 2.07D-08 ErrMax= 2.07D-08 EMaxC= 1.00D-01 BMatC= 6.54D-14 BMatP= 2.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-04 0.699D-03-0.303D-03-0.803D-02-0.100D-01-0.615D-01 Coeff-Com: 0.112D+00 0.340D+00 0.627D+00 Coeff: 0.362D-04 0.699D-03-0.303D-03-0.803D-02-0.100D-01-0.615D-01 Coeff: 0.112D+00 0.340D+00 0.627D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.08D-08 MaxDP=1.15D-07 DE=-5.68D-12 OVMax= 2.81D-07 Cycle 10 Pass 1 IDiag 1: E= -250.323368353379 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.06D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.323368353379 IErMin=10 ErrMin= 1.06D-08 ErrMax= 1.06D-08 EMaxC= 1.00D-01 BMatC= 1.06D-14 BMatP= 6.54D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.536D-04 0.728D-03 0.528D-03 0.962D-03-0.141D-02-0.147D-01 Coeff-Com: -0.502D-02 0.618D-02 0.290D+00 0.723D+00 Coeff: -0.536D-04 0.728D-03 0.528D-03 0.962D-03-0.141D-02-0.147D-01 Coeff: -0.502D-02 0.618D-02 0.290D+00 0.723D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=5.32D-09 MaxDP=4.22D-08 DE= 1.71D-13 OVMax= 1.58D-07 SCF Done: E(RB+HF-LYP) = -250.323368353 A.U. after 10 cycles Convg = 0.5317D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487834992698D+02 PE=-1.048386211409D+03 EE= 3.244779240842D+02 Leave Link 502 at Sun Jun 8 18:01:25 2008, MaxMem= 62914560 cpu: 28.3 (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= 1175 LenP2D= 6030. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 8 18:01:27 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 Sun Jun 8 18:01:28 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 Sun Jun 8 18:01:34 2008, MaxMem= 62914560 cpu: 8.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-5.88713614D+00-5.15485605D-01 2.91789968D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051060 -0.000021913 0.000117114 2 6 -0.000090133 -0.000014315 -0.000101770 3 6 0.000148087 0.000019152 -0.000009024 4 6 -0.000140821 -0.000016985 0.000037621 5 6 0.000199099 0.000043454 0.000112119 6 7 -0.000105805 -0.000130298 -0.000205240 7 1 -0.000010437 0.000004844 0.000005565 8 1 0.000010581 0.000037511 -0.000055142 9 1 0.000012436 0.000011901 0.000004032 10 1 0.000022685 -0.000012936 -0.000002357 11 1 -0.000016114 0.000021881 -0.000002234 12 1 0.000413495 0.000374738 0.000250009 13 1 -0.000299193 -0.000246222 -0.000171170 14 1 -0.000330810 -0.000232615 0.000057377 15 1 0.000237989 0.000161802 -0.000036898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413495 RMS 0.000150158 Leave Link 716 at Sun Jun 8 18:01:35 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000153238 RMS 0.000041044 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= 1.57D+00 RLast= 8.71D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00202 0.00230 0.00755 0.01057 0.01242 Eigenvalues --- 0.01280 0.01758 0.01879 0.02564 0.02904 Eigenvalues --- 0.03010 0.03343 0.04516 0.05268 0.05287 Eigenvalues --- 0.06258 0.07368 0.10158 0.11458 0.14652 Eigenvalues --- 0.14901 0.15826 0.16645 0.20650 0.21284 Eigenvalues --- 0.21840 0.29312 0.30210 0.31365 0.31408 Eigenvalues --- 0.31624 0.32178 0.32779 0.32950 0.33163 Eigenvalues --- 0.33320 0.34995 0.45318 0.488351000.00000 Eigenvalues --- 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=-1.83881994D-06. Quartic linear search produced a step of 1.30247. Iteration 1 RMS(Cart)= 0.00119015 RMS(Int)= 0.00015889 Iteration 2 RMS(Cart)= 0.00011888 RMS(Int)= 0.00001525 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00001521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61332 -0.00003 0.00006 -0.00025 -0.00020 2.61313 R2 2.72464 -0.00001 0.00019 0.00003 0.00023 2.72488 R3 2.08477 0.00002 0.00001 0.00013 0.00014 2.08491 R4 5.41354 0.00002 0.00272 -0.00021 0.00250 5.41604 R5 2.85680 0.00007 0.00022 0.00048 0.00070 2.85750 R6 2.09130 -0.00002 -0.00004 -0.00009 -0.00013 2.09117 R7 2.85846 -0.00009 -0.00099 -0.00027 -0.00126 2.85720 R8 2.11687 0.00000 -0.00022 0.00007 -0.00015 2.11672 R9 2.61312 0.00000 0.00014 -0.00007 0.00006 2.61318 R10 2.09110 0.00001 -0.00019 0.00014 -0.00005 2.09105 R11 2.72340 0.00012 0.00044 0.00072 0.00117 2.72457 R12 2.08498 0.00000 -0.00025 0.00008 -0.00017 2.08481 R13 5.44646 0.00004 0.00000 0.00047 0.00046 5.44692 R14 3.66626 0.00000 -0.00013 0.00089 0.00078 3.66703 R15 3.73732 -0.00003 0.00070 0.00018 0.00088 3.73821 R16 1.52424 0.00000 0.00001 -0.00003 -0.00002 1.52422 R17 1.51697 0.00001 0.00035 -0.00007 0.00028 1.51725 A1 2.20994 0.00000 0.00048 -0.00015 0.00032 2.21026 A2 2.08594 0.00004 0.00069 0.00016 0.00084 2.08678 A3 1.98528 -0.00003 -0.00125 -0.00002 -0.00125 1.98403 A4 1.48879 -0.00001 -0.00066 -0.00045 -0.00113 1.48767 A5 2.17530 -0.00001 -0.00035 -0.00019 -0.00055 2.17475 A6 2.03141 -0.00001 0.00072 0.00006 0.00079 2.03220 A7 2.07295 0.00001 -0.00048 0.00021 -0.00028 2.07268 A8 1.87610 0.00002 0.00012 0.00036 0.00049 1.87659 A9 1.96345 0.00000 -0.00006 0.00042 0.00035 1.96380 A10 1.96364 0.00000 0.00004 0.00041 0.00045 1.96409 A11 2.17460 0.00003 0.00028 0.00003 0.00031 2.17491 A12 2.07291 0.00001 0.00007 0.00018 0.00025 2.07315 A13 2.03203 -0.00004 -0.00035 -0.00013 -0.00048 2.03156 A14 2.21066 -0.00005 0.00004 -0.00043 -0.00040 2.21026 A15 2.08601 0.00003 0.00056 0.00022 0.00078 2.08679 A16 1.98440 0.00002 -0.00069 0.00018 -0.00050 1.98390 A17 1.58636 0.00002 0.00012 0.00045 0.00057 1.58693 A18 1.91836 0.00001 -0.00054 0.00038 -0.00014 1.91822 A19 1.97123 0.00001 0.00002 0.00035 0.00037 1.97160 A20 1.97002 -0.00006 -0.00062 -0.00038 -0.00096 1.96906 A21 1.59063 0.00004 0.00025 0.00036 0.00057 1.59120 A22 2.69988 -0.00015 -0.00176 -0.00239 -0.00419 2.69569 A23 3.10956 0.00015 0.00237 0.00221 0.00460 3.11416 A24 2.68945 -0.00009 -0.00106 -0.00124 -0.00230 2.68715 A25 3.11856 0.00007 0.00086 0.00113 0.00199 3.12056 A26 2.63022 -0.00003 -0.00038 -0.00018 -0.00054 2.62968 A27 2.64102 0.00002 0.00041 0.00016 0.00057 2.64159 D1 0.04454 0.00000 -0.00064 -0.00030 -0.00095 0.04359 D2 3.09462 0.00002 -0.00218 0.00083 -0.00137 3.09325 D3 -3.02415 0.00002 0.00095 -0.00031 0.00065 -3.02350 D4 0.02593 0.00003 -0.00059 0.00082 0.00023 0.02615 D5 -1.91345 -0.00007 -0.00159 -0.00317 -0.00472 -1.91817 D6 0.74107 -0.00007 -0.00357 -0.00211 -0.00565 0.73543 D7 -0.04740 -0.00001 0.00070 -0.00096 -0.00025 -0.04765 D8 2.19610 -0.00001 -0.00049 -0.00056 -0.00105 2.19505 D9 3.02489 -0.00002 -0.00074 -0.00094 -0.00170 3.02320 D10 -1.01480 -0.00002 -0.00193 -0.00055 -0.00249 -1.01729 D11 0.69683 0.00007 -0.00012 -0.00024 -0.00031 0.69652 D12 -0.02876 0.00001 0.00026 0.00147 0.00173 -0.02703 D13 -2.19995 0.00000 0.00017 0.00041 0.00058 -2.19937 D14 -3.07682 -0.00001 0.00178 0.00032 0.00211 -3.07471 D15 1.03517 -0.00002 0.00168 -0.00073 0.00095 1.03613 D16 0.02811 -0.00001 -0.00006 -0.00152 -0.00159 0.02652 D17 3.07459 -0.00001 -0.00011 -0.00051 -0.00062 3.07397 D18 2.19918 0.00000 -0.00003 -0.00046 -0.00049 2.19869 D19 -1.03753 0.00000 -0.00008 0.00056 0.00048 -1.03705 D20 -0.04317 0.00001 0.00023 0.00044 0.00067 -0.04250 D21 3.02391 0.00000 -0.00141 -0.00002 -0.00142 3.02249 D22 -3.09166 0.00001 0.00027 -0.00057 -0.00031 -3.09197 D23 -0.02459 -0.00001 -0.00138 -0.00103 -0.00240 -0.02699 D24 -1.89492 -0.00004 -0.00011 -0.00020 -0.00030 -1.89521 D25 0.87876 -0.00003 -0.00020 -0.00129 -0.00147 0.87729 D26 0.04675 0.00000 -0.00052 0.00088 0.00036 0.04711 D27 2.31280 -0.00002 0.00070 0.00005 0.00077 2.31357 D28 -3.02404 0.00001 0.00100 0.00132 0.00230 -3.02174 D29 -0.75799 0.00000 0.00222 0.00049 0.00271 -0.75528 D30 0.88647 0.00003 0.00223 0.00089 0.00313 0.88960 D31 0.98116 0.00000 0.00419 0.00583 0.01001 0.99117 D32 -1.05628 0.00001 0.00484 0.00590 0.01076 -1.04552 D33 1.18851 0.00002 0.00337 0.00305 0.00640 1.19491 D34 -0.86852 -0.00002 0.00146 0.00347 0.00495 -0.86357 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004104 0.001800 NO RMS Displacement 0.001307 0.001200 NO Predicted change in Energy=-1.734344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:01:37 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 0.604102 -0.418141 -0.632281 2 6 0 0.272016 -0.424233 0.710044 3 6 0 1.162135 0.093756 1.817248 4 6 0 2.451880 0.562673 1.182648 5 6 0 2.714277 0.536578 -0.174811 6 7 0 1.849553 0.024468 -1.208604 7 1 0 1.331435 -0.666203 2.622526 8 1 0 -0.150728 -0.712600 -1.381123 9 1 0 -0.752555 -0.757459 0.962581 10 1 0 3.217597 1.040661 1.822669 11 1 0 3.637053 1.002738 -0.559913 12 1 0 1.673574 1.238356 -2.712295 13 1 0 1.622408 1.742557 -3.339783 14 1 0 2.696491 -1.343267 -2.359763 15 1 0 3.027714 -1.896502 -2.838155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382807 0.000000 3 C 2.563909 1.512126 0.000000 4 C 2.769520 2.439087 1.511966 0.000000 5 C 2.360849 2.769616 2.563891 1.382833 0.000000 6 N 1.441942 2.524117 3.103727 2.523994 1.441781 7 H 3.344296 2.199660 1.120122 2.199723 3.344254 8 H 1.103285 2.152869 3.550126 3.869470 3.350207 9 H 2.121141 1.106598 2.262976 3.472690 3.871320 10 H 3.871077 3.472794 2.263091 1.106537 2.120698 11 H 3.350064 3.869434 3.549981 2.152861 1.103233 12 H 2.866045 4.054748 4.699834 4.029006 2.830968 13 H 3.610559 4.787447 5.433725 4.746844 3.558597 14 H 2.866731 4.018261 4.676185 4.030027 2.882386 15 H 3.595181 4.727702 5.395766 4.748260 3.620983 6 7 8 9 10 6 N 0.000000 7 H 3.927216 0.000000 8 H 2.138727 4.269445 0.000000 9 H 3.477990 2.665850 2.420156 0.000000 10 H 3.477472 2.666601 4.968281 4.442420 0.000000 11 H 2.138451 4.269562 4.238402 4.968394 2.419520 12 H 1.940511 5.674920 2.984347 4.834676 4.794684 13 H 2.746881 6.437074 3.606683 5.513698 5.448688 14 H 1.978174 5.210086 3.076058 4.824631 4.842252 15 H 2.780939 5.848935 3.691484 5.480278 5.512373 11 12 13 14 15 11 H 0.000000 12 H 2.922930 0.000000 13 H 3.511952 0.806584 0.000000 14 H 3.102879 2.799182 3.411218 0.000000 15 H 3.737282 3.417143 3.933098 0.802892 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2-) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0223576 3.4117290 2.2582524 Leave Link 202 at Sun Jun 8 18:01:39 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.7889871351 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 Sun Jun 8 18:01:40 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= 1175 LenP2D= 6030. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:01:42 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:01:43 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. Leave Link 401 at Sun Jun 8 18:01:50 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.323368464035 DIIS: error= 8.82D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.323368464035 IErMin= 1 ErrMin= 8.82D-05 ErrMax= 8.82D-05 EMaxC= 1.00D-01 BMatC= 7.33D-07 BMatP= 7.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=5.76D-05 MaxDP=3.61D-04 OVMax= 8.74D-04 Cycle 2 Pass 1 IDiag 1: E= -250.323370429154 Delta-E= -0.000001965118 Rises=F Damp=F DIIS: error= 5.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.323370429154 IErMin= 2 ErrMin= 5.79D-05 ErrMax= 5.79D-05 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 7.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D+00 0.851D+00 Coeff: 0.149D+00 0.851D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=2.76D-04 DE=-1.97D-06 OVMax= 6.35D-04 Cycle 3 Pass 1 IDiag 1: E= -250.323370060016 Delta-E= 0.000000369137 Rises=F Damp=F DIIS: error= 1.24D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.323370429154 IErMin= 2 ErrMin= 5.79D-05 ErrMax= 1.24D-04 EMaxC= 1.00D-01 BMatC= 4.88D-07 BMatP= 1.21D-07 IDIUse=3 WtCom= 4.73D-01 WtEn= 5.27D-01 Coeff-Com: -0.519D-01 0.700D+00 0.352D+00 Coeff-En: 0.000D+00 0.721D+00 0.279D+00 Coeff: -0.246D-01 0.711D+00 0.313D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=1.71D-04 DE= 3.69D-07 OVMax= 3.68D-04 Cycle 4 Pass 1 IDiag 1: E= -250.323370604363 Delta-E= -0.000000544347 Rises=F Damp=F DIIS: error= 7.97D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.323370604363 IErMin= 4 ErrMin= 7.97D-06 ErrMax= 7.97D-06 EMaxC= 1.00D-01 BMatC= 4.71D-09 BMatP= 1.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.327D-01 0.330D+00 0.142D+00 0.560D+00 Coeff: -0.327D-01 0.330D+00 0.142D+00 0.560D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.93D-05 DE=-5.44D-07 OVMax= 5.10D-05 Cycle 5 Pass 1 IDiag 1: E= -250.323370611037 Delta-E= -0.000000006674 Rises=F Damp=F DIIS: error= 4.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.323370611037 IErMin= 5 ErrMin= 4.03D-06 ErrMax= 4.03D-06 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 4.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-02-0.362D-02-0.654D-02 0.215D+00 0.798D+00 Coeff: -0.283D-02-0.362D-02-0.654D-02 0.215D+00 0.798D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=1.75D-05 DE=-6.67D-09 OVMax= 8.65D-05 Cycle 6 Pass 1 IDiag 1: E= -250.323370613085 Delta-E= -0.000000002047 Rises=F Damp=F DIIS: error= 2.59D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.323370613085 IErMin= 6 ErrMin= 2.59D-06 ErrMax= 2.59D-06 EMaxC= 1.00D-01 BMatC= 2.97D-10 BMatP= 4.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-02-0.516D-01-0.276D-01-0.313D-01 0.450D+00 0.657D+00 Coeff: 0.363D-02-0.516D-01-0.276D-01-0.313D-01 0.450D+00 0.657D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.35D-07 MaxDP=7.13D-06 DE=-2.05D-09 OVMax= 3.08D-05 Cycle 7 Pass 1 IDiag 1: E= -250.323370613661 Delta-E= -0.000000000577 Rises=F Damp=F DIIS: error= 5.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.323370613661 IErMin= 7 ErrMin= 5.54D-07 ErrMax= 5.54D-07 EMaxC= 1.00D-01 BMatC= 3.53D-11 BMatP= 2.97D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-02-0.241D-01-0.132D-01-0.784D-01 0.116D+00 0.263D+00 Coeff-Com: 0.734D+00 Coeff: 0.249D-02-0.241D-01-0.132D-01-0.784D-01 0.116D+00 0.263D+00 Coeff: 0.734D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=5.44D-07 MaxDP=4.51D-06 DE=-5.77D-10 OVMax= 1.90D-05 Cycle 8 Pass 1 IDiag 1: E= -250.323370613767 Delta-E= -0.000000000105 Rises=F Damp=F DIIS: error= 4.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.323370613767 IErMin= 8 ErrMin= 4.06D-07 ErrMax= 4.06D-07 EMaxC= 1.00D-01 BMatC= 7.46D-12 BMatP= 3.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.219D-03 0.573D-03 0.105D-02-0.271D-01-0.246D-01-0.106D+00 Coeff-Com: 0.292D+00 0.863D+00 Coeff: 0.219D-03 0.573D-03 0.105D-02-0.271D-01-0.246D-01-0.106D+00 Coeff: 0.292D+00 0.863D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.31D-07 MaxDP=1.55D-06 DE=-1.05D-10 OVMax= 7.90D-06 Cycle 9 Pass 1 IDiag 1: E= -250.323370613784 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 2.89D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.323370613784 IErMin= 9 ErrMin= 2.89D-08 ErrMax= 2.89D-08 EMaxC= 1.00D-01 BMatC= 1.00D-13 BMatP= 7.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.493D-04 0.140D-02 0.977D-03-0.460D-02-0.931D-02-0.468D-01 Coeff-Com: 0.682D-01 0.250D+00 0.740D+00 Coeff: -0.493D-04 0.140D-02 0.977D-03-0.460D-02-0.931D-02-0.468D-01 Coeff: 0.682D-01 0.250D+00 0.740D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.61D-07 DE=-1.76D-11 OVMax= 4.15D-07 Cycle 10 Pass 1 IDiag 1: E= -250.323370613785 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.59D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.323370613785 IErMin=10 ErrMin= 1.59D-08 ErrMax= 1.59D-08 EMaxC= 1.00D-01 BMatC= 3.77D-14 BMatP= 1.00D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.543D-04 0.689D-03 0.410D-03 0.104D-02-0.261D-02-0.128D-01 Coeff-Com: -0.203D-02 0.156D-01 0.410D+00 0.590D+00 Coeff: -0.543D-04 0.689D-03 0.410D-03 0.104D-02-0.261D-02-0.128D-01 Coeff: -0.203D-02 0.156D-01 0.410D+00 0.590D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.67D-09 MaxDP=5.40D-08 DE=-1.25D-12 OVMax= 1.99D-07 SCF Done: E(RB+HF-LYP) = -250.323370614 A.U. after 10 cycles Convg = 0.7672D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487825865972D+02 PE=-1.048361291440D+03 EE= 3.244663470943D+02 Leave Link 502 at Sun Jun 8 18:02:05 2008, MaxMem= 62914560 cpu: 28.3 (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= 1175 LenP2D= 6030. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 8 18:02:07 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 Sun Jun 8 18:02:08 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 Sun Jun 8 18:02:14 2008, MaxMem= 62914560 cpu: 8.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-5.88830039D+00-5.12159808D-01 2.92392339D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071308 0.000112018 -0.000176704 2 6 0.000050052 0.000032974 0.000067011 3 6 -0.000084516 -0.000034258 -0.000014743 4 6 0.000068591 -0.000020999 -0.000099121 5 6 -0.000043435 -0.000005986 -0.000062030 6 7 -0.000033424 -0.000141953 0.000040941 7 1 -0.000003645 -0.000006475 0.000014426 8 1 -0.000052200 -0.000006955 0.000046374 9 1 -0.000009776 -0.000013872 -0.000045987 10 1 0.000024750 0.000014022 0.000049607 11 1 0.000055221 0.000024690 0.000049930 12 1 0.000228903 0.000361695 0.000250099 13 1 -0.000183875 -0.000253162 -0.000161795 14 1 -0.000265326 -0.000290051 0.000057553 15 1 0.000177372 0.000228313 -0.000015560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361695 RMS 0.000128035 Leave Link 716 at Sun Jun 8 18:02:15 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100738 RMS 0.000034367 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= 1.30D+00 RLast= 2.15D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00168 0.00230 0.00742 0.01042 0.01213 Eigenvalues --- 0.01325 0.01685 0.01878 0.02663 0.02815 Eigenvalues --- 0.02990 0.03355 0.03839 0.05310 0.05349 Eigenvalues --- 0.06302 0.07387 0.10165 0.11539 0.14645 Eigenvalues --- 0.14923 0.15844 0.17527 0.20620 0.21693 Eigenvalues --- 0.21859 0.29900 0.30817 0.31368 0.31417 Eigenvalues --- 0.31654 0.32525 0.32945 0.33162 0.33258 Eigenvalues --- 0.33401 0.36529 0.45368 0.490261000.00000 Eigenvalues --- 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=-9.43129846D-07. Quartic linear search produced a step of 0.40087. Iteration 1 RMS(Cart)= 0.00095210 RMS(Int)= 0.00009196 Iteration 2 RMS(Cart)= 0.00008966 RMS(Int)= 0.00001299 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61313 0.00000 -0.00008 0.00003 -0.00006 2.61307 R2 2.72488 -0.00009 0.00009 -0.00032 -0.00022 2.72466 R3 2.08491 0.00001 0.00006 0.00001 0.00006 2.08497 R4 5.41604 -0.00005 0.00100 -0.00149 -0.00050 5.41554 R5 2.85750 -0.00005 0.00028 -0.00016 0.00013 2.85764 R6 2.09117 0.00000 -0.00005 0.00001 -0.00005 2.09112 R7 2.85720 0.00006 -0.00050 -0.00004 -0.00054 2.85666 R8 2.11672 0.00001 -0.00006 -0.00004 -0.00010 2.11662 R9 2.61318 -0.00002 0.00002 -0.00001 0.00001 2.61319 R10 2.09105 0.00005 -0.00002 0.00012 0.00010 2.09115 R11 2.72457 0.00000 0.00047 0.00003 0.00050 2.72507 R12 2.08481 0.00004 -0.00007 0.00005 -0.00002 2.08479 R13 5.44692 -0.00001 0.00018 0.00015 0.00033 5.44725 R14 3.66703 0.00005 0.00031 0.00067 0.00100 3.66803 R15 3.73821 0.00000 0.00035 -0.00015 0.00021 3.73841 R16 1.52422 -0.00002 -0.00001 -0.00008 -0.00009 1.52414 R17 1.51725 -0.00007 0.00011 -0.00016 -0.00005 1.51719 A1 2.21026 -0.00001 0.00013 0.00001 0.00013 2.21039 A2 2.08678 -0.00005 0.00034 -0.00028 0.00004 2.08682 A3 1.98403 0.00006 -0.00050 0.00030 -0.00018 1.98385 A4 1.48767 0.00004 -0.00045 -0.00027 -0.00073 1.48693 A5 2.17475 0.00003 -0.00022 0.00001 -0.00022 2.17454 A6 2.03220 -0.00007 0.00032 -0.00018 0.00015 2.03235 A7 2.07268 0.00004 -0.00011 0.00013 0.00001 2.07268 A8 1.87659 -0.00003 0.00020 -0.00002 0.00019 1.87678 A9 1.96380 0.00002 0.00014 0.00008 0.00021 1.96401 A10 1.96409 0.00000 0.00018 0.00004 0.00022 1.96431 A11 2.17491 0.00000 0.00012 0.00001 0.00013 2.17504 A12 2.07315 -0.00001 0.00010 -0.00015 -0.00005 2.07310 A13 2.03156 0.00001 -0.00019 0.00009 -0.00010 2.03146 A14 2.21026 -0.00002 -0.00016 -0.00010 -0.00026 2.20999 A15 2.08679 -0.00004 0.00031 -0.00011 0.00020 2.08700 A16 1.98390 0.00006 -0.00020 0.00021 0.00001 1.98391 A17 1.58693 0.00005 0.00023 0.00034 0.00056 1.58749 A18 1.91822 0.00002 -0.00006 0.00004 0.00000 1.91822 A19 1.97160 -0.00001 0.00015 0.00039 0.00054 1.97214 A20 1.96906 -0.00002 -0.00038 0.00017 -0.00017 1.96889 A21 1.59120 0.00002 0.00023 0.00037 0.00056 1.59176 A22 2.69569 -0.00009 -0.00168 -0.00167 -0.00338 2.69231 A23 3.11416 0.00010 0.00184 0.00132 0.00319 3.11735 A24 2.68715 -0.00006 -0.00092 -0.00079 -0.00172 2.68544 A25 3.12056 0.00006 0.00080 0.00086 0.00166 3.12221 A26 2.62968 -0.00001 -0.00022 -0.00015 -0.00036 2.62932 A27 2.64159 -0.00001 0.00023 -0.00001 0.00022 2.64180 D1 0.04359 0.00002 -0.00038 0.00067 0.00029 0.04388 D2 3.09325 0.00002 -0.00055 0.00011 -0.00045 3.09280 D3 -3.02350 0.00000 0.00026 0.00024 0.00051 -3.02299 D4 0.02615 0.00001 0.00009 -0.00032 -0.00023 0.02593 D5 -1.91817 -0.00005 -0.00189 -0.00160 -0.00346 -1.92163 D6 0.73543 -0.00002 -0.00226 -0.00201 -0.00424 0.73118 D7 -0.04765 -0.00002 -0.00010 -0.00093 -0.00102 -0.04867 D8 2.19505 -0.00001 -0.00042 -0.00037 -0.00078 2.19427 D9 3.02320 -0.00001 -0.00068 -0.00054 -0.00123 3.02197 D10 -1.01729 0.00000 -0.00100 0.00002 -0.00099 -1.01828 D11 0.69652 0.00001 -0.00012 -0.00003 -0.00011 0.69641 D12 -0.02703 -0.00001 0.00069 -0.00022 0.00048 -0.02655 D13 -2.19937 0.00000 0.00023 -0.00031 -0.00008 -2.19945 D14 -3.07471 -0.00001 0.00085 0.00037 0.00123 -3.07349 D15 1.03613 0.00000 0.00038 0.00028 0.00066 1.03679 D16 0.02652 0.00000 -0.00064 0.00020 -0.00044 0.02608 D17 3.07397 -0.00001 -0.00025 -0.00046 -0.00071 3.07326 D18 2.19869 0.00001 -0.00019 0.00031 0.00012 2.19881 D19 -1.03705 -0.00001 0.00019 -0.00035 -0.00015 -1.03720 D20 -0.04250 0.00000 0.00027 -0.00062 -0.00036 -0.04285 D21 3.02249 0.00000 -0.00057 -0.00059 -0.00115 3.02134 D22 -3.09197 0.00001 -0.00012 0.00003 -0.00009 -3.09207 D23 -0.02699 0.00002 -0.00096 0.00007 -0.00089 -0.02788 D24 -1.89521 -0.00003 -0.00012 -0.00068 -0.00078 -1.89600 D25 0.87729 -0.00003 -0.00059 -0.00028 -0.00086 0.87643 D26 0.04711 0.00001 0.00015 0.00090 0.00105 0.04816 D27 2.31357 -0.00001 0.00031 -0.00041 -0.00008 2.31349 D28 -3.02174 0.00001 0.00092 0.00088 0.00180 -3.01994 D29 -0.75528 -0.00001 0.00109 -0.00044 0.00066 -0.75461 D30 0.88960 0.00001 0.00125 0.00042 0.00169 0.89129 D31 0.99117 0.00001 0.00401 0.00478 0.00879 0.99995 D32 -1.04552 0.00000 0.00431 0.00439 0.00871 -1.03681 D33 1.19491 0.00000 0.00257 0.00227 0.00482 1.19973 D34 -0.86357 0.00001 0.00198 0.00322 0.00522 -0.85835 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005539 0.001800 NO RMS Displacement 0.001041 0.001200 YES Predicted change in Energy=-6.674410D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:02:16 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 0.604137 -0.417722 -0.632495 2 6 0 0.271953 -0.424041 0.709774 3 6 0 1.162559 0.093191 1.817035 4 6 0 2.452093 0.562097 1.182682 5 6 0 2.714684 0.536342 -0.174752 6 7 0 1.849846 0.023964 -1.208685 7 1 0 1.331562 -0.666830 2.622244 8 1 0 -0.150947 -0.711048 -1.381575 9 1 0 -0.753011 -0.756033 0.962231 10 1 0 3.217711 1.040171 1.822849 11 1 0 3.636927 1.003470 -0.559931 12 1 0 1.673390 1.238526 -2.712456 13 1 0 1.619477 1.742776 -3.339617 14 1 0 2.697107 -1.344041 -2.359474 15 1 0 3.029465 -1.897438 -2.836841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382778 0.000000 3 C 2.563800 1.512196 0.000000 4 C 2.769450 2.439082 1.511679 0.000000 5 C 2.360969 2.769775 2.563726 1.382839 0.000000 6 N 1.441829 2.524072 3.103568 2.524069 1.442045 7 H 3.344328 2.199831 1.120069 2.199589 3.344224 8 H 1.103319 2.152895 3.550099 3.869383 3.350260 9 H 2.121193 1.106573 2.263025 3.472572 3.871417 10 H 3.871037 3.472800 2.262841 1.106589 2.120681 11 H 3.350055 3.869494 3.549798 2.152984 1.103224 12 H 2.865780 4.054604 4.699897 4.029396 2.831483 13 H 3.609318 4.786281 5.433320 4.747467 3.559681 14 H 2.867236 4.018464 4.675863 4.029920 2.882561 15 H 3.595958 4.727922 5.395044 4.747550 3.620648 6 7 8 9 10 6 N 0.000000 7 H 3.927064 0.000000 8 H 2.138528 4.269701 0.000000 9 H 3.477950 2.666278 2.420317 0.000000 10 H 3.477632 2.666541 4.968194 4.442256 0.000000 11 H 2.138685 4.269759 4.238238 4.968338 2.419654 12 H 1.941038 5.675056 2.983336 4.834151 4.795129 13 H 2.747409 6.436838 3.604107 5.511683 5.449684 14 H 1.978283 5.209687 3.077073 4.825224 4.842243 15 H 2.781039 5.847980 3.693283 5.481139 5.511596 11 12 13 14 15 11 H 0.000000 12 H 2.923028 0.000000 13 H 3.513308 0.806539 0.000000 14 H 3.103615 2.800401 3.413269 0.000000 15 H 3.737459 3.418872 3.935989 0.802864 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2-) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0214489 3.4118346 2.2584611 Leave Link 202 at Sun Jun 8 18:02:18 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.7883490498 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 Sun Jun 8 18:02:20 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= 1175 LenP2D= 6030. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:02:22 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:02:23 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. Leave Link 401 at Sun Jun 8 18:02:25 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.323370789263 DIIS: error= 6.60D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.323370789263 IErMin= 1 ErrMin= 6.60D-05 ErrMax= 6.60D-05 EMaxC= 1.00D-01 BMatC= 2.76D-07 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=2.40D-04 OVMax= 4.85D-04 Cycle 2 Pass 1 IDiag 1: E= -250.323371610905 Delta-E= -0.000000821642 Rises=F Damp=F DIIS: error= 1.93D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.323371610905 IErMin= 2 ErrMin= 1.93D-05 ErrMax= 1.93D-05 EMaxC= 1.00D-01 BMatC= 1.60D-08 BMatP= 2.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.601D-03 0.999D+00 Coeff: 0.601D-03 0.999D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.00D-04 DE=-8.22D-07 OVMax= 2.81D-04 Cycle 3 Pass 1 IDiag 1: E= -250.323371551218 Delta-E= 0.000000059687 Rises=F Damp=F DIIS: error= 5.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.323371610905 IErMin= 2 ErrMin= 1.93D-05 ErrMax= 5.15D-05 EMaxC= 1.00D-01 BMatC= 8.37D-08 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.633D-01 0.752D+00 0.312D+00 Coeff: -0.633D-01 0.752D+00 0.312D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=6.77D-06 MaxDP=7.82D-05 DE= 5.97D-08 OVMax= 1.72D-04 Cycle 4 Pass 1 IDiag 1: E= -250.323371644050 Delta-E= -0.000000092831 Rises=F Damp=F DIIS: error= 5.54D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.323371644050 IErMin= 4 ErrMin= 5.54D-06 ErrMax= 5.54D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.60D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-01 0.251D+00 0.153D+00 0.622D+00 Coeff: -0.271D-01 0.251D+00 0.153D+00 0.622D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.39D-06 MaxDP=1.23D-05 DE=-9.28D-08 OVMax= 3.52D-05 Cycle 5 Pass 1 IDiag 1: E= -250.323371645971 Delta-E= -0.000000001921 Rises=F Damp=F DIIS: error= 1.70D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.323371645971 IErMin= 5 ErrMin= 1.70D-06 ErrMax= 1.70D-06 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02-0.702D-02 0.172D-01 0.304D+00 0.688D+00 Coeff: -0.144D-02-0.702D-02 0.172D-01 0.304D+00 0.688D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.83D-07 MaxDP=9.15D-06 DE=-1.92D-09 OVMax= 3.52D-05 Cycle 6 Pass 1 IDiag 1: E= -250.323371646432 Delta-E= -0.000000000462 Rises=F Damp=F DIIS: error= 1.13D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.323371646432 IErMin= 6 ErrMin= 1.13D-06 ErrMax= 1.13D-06 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.408D-02-0.498D-01-0.279D-01 0.857D-02 0.376D+00 0.689D+00 Coeff: 0.408D-02-0.498D-01-0.279D-01 0.857D-02 0.376D+00 0.689D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.48D-07 MaxDP=3.59D-06 DE=-4.62D-10 OVMax= 1.46D-05 Cycle 7 Pass 1 IDiag 1: E= -250.323371646558 Delta-E= -0.000000000125 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.323371646558 IErMin= 7 ErrMin= 3.11D-07 ErrMax= 3.11D-07 EMaxC= 1.00D-01 BMatC= 5.60D-12 BMatP= 5.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-02-0.203D-01-0.162D-01-0.460D-01 0.123D+00 0.263D+00 Coeff-Com: 0.694D+00 Coeff: 0.203D-02-0.203D-01-0.162D-01-0.460D-01 0.123D+00 0.263D+00 Coeff: 0.694D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.17D-07 MaxDP=1.71D-06 DE=-1.25D-10 OVMax= 7.66D-06 Cycle 8 Pass 1 IDiag 1: E= -250.323371646573 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 2.71D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.323371646573 IErMin= 8 ErrMin= 2.71D-07 ErrMax= 2.71D-07 EMaxC= 1.00D-01 BMatC= 2.94D-12 BMatP= 5.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.128D-03 0.688D-03-0.126D-02-0.291D-01-0.217D-01-0.134D+00 Coeff-Com: 0.395D+00 0.791D+00 Coeff: 0.128D-03 0.688D-03-0.126D-02-0.291D-01-0.217D-01-0.134D+00 Coeff: 0.395D+00 0.791D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=8.80D-07 DE=-1.55D-11 OVMax= 4.28D-06 Cycle 9 Pass 1 IDiag 1: E= -250.323371646582 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 1.75D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.323371646582 IErMin= 9 ErrMin= 1.75D-08 ErrMax= 1.75D-08 EMaxC= 1.00D-01 BMatC= 3.45D-14 BMatP= 2.94D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.919D-04 0.155D-02 0.600D-03-0.418D-02-0.103D-01-0.566D-01 Coeff-Com: 0.789D-01 0.177D+00 0.813D+00 Coeff: -0.919D-04 0.155D-02 0.600D-03-0.418D-02-0.103D-01-0.566D-01 Coeff: 0.789D-01 0.177D+00 0.813D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.50D-08 MaxDP=1.08D-07 DE=-8.36D-12 OVMax= 4.58D-07 Cycle 10 Pass 1 IDiag 1: E= -250.323371646582 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 8.88D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.323371646582 IErMin=10 ErrMin= 8.88D-09 ErrMax= 8.88D-09 EMaxC= 1.00D-01 BMatC= 1.02D-14 BMatP= 3.45D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-04 0.674D-03 0.411D-03 0.831D-03-0.272D-02-0.161D-01 Coeff-Com: 0.290D-02 0.800D-02 0.442D+00 0.564D+00 Coeff: -0.526D-04 0.674D-03 0.411D-03 0.831D-03-0.272D-02-0.161D-01 Coeff: 0.290D-02 0.800D-02 0.442D+00 0.564D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.15D-09 MaxDP=2.94D-08 DE=-9.09D-13 OVMax= 7.00D-08 SCF Done: E(RB+HF-LYP) = -250.323371647 A.U. after 10 cycles Convg = 0.3151D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487825877977D+02 PE=-1.048360540470D+03 EE= 3.244662319756D+02 Leave Link 502 at Sun Jun 8 18:02:40 2008, MaxMem= 62914560 cpu: 28.3 (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= 1175 LenP2D= 6030. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 8 18:02:42 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 Sun Jun 8 18:02:43 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 Sun Jun 8 18:02:56 2008, MaxMem= 62914560 cpu: 8.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-5.88924624D+00-5.09765266D-01 2.92319894D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069673 0.000101057 -0.000225988 2 6 0.000056658 0.000064002 0.000091601 3 6 -0.000145523 -0.000069391 0.000006134 4 6 0.000154871 0.000028265 -0.000113163 5 6 -0.000122319 -0.000043911 -0.000114529 6 7 0.000046997 -0.000075442 0.000072406 7 1 0.000004108 -0.000017851 0.000025772 8 1 -0.000058236 -0.000019402 0.000062739 9 1 -0.000021030 -0.000019657 -0.000054520 10 1 0.000013891 0.000010993 0.000039810 11 1 0.000068923 0.000006544 0.000059582 12 1 0.000125511 0.000350601 0.000259098 13 1 -0.000115763 -0.000254576 -0.000163947 14 1 -0.000235425 -0.000289937 0.000099387 15 1 0.000157667 0.000228706 -0.000044381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350601 RMS 0.000129164 Leave Link 716 at Sun Jun 8 18:02:57 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000131070 RMS 0.000034930 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= 1.55D+00 RLast= 1.68D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00113 0.00230 0.00706 0.01050 0.01218 Eigenvalues --- 0.01394 0.01576 0.01868 0.02493 0.02780 Eigenvalues --- 0.03029 0.03302 0.03510 0.05333 0.05386 Eigenvalues --- 0.06924 0.07516 0.10172 0.11596 0.14640 Eigenvalues --- 0.14909 0.15849 0.17256 0.20570 0.21590 Eigenvalues --- 0.21807 0.30179 0.31185 0.31343 0.31639 Eigenvalues --- 0.31968 0.32746 0.32934 0.33155 0.33296 Eigenvalues --- 0.33580 0.36563 0.45475 0.489061000.00000 Eigenvalues --- 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=-8.00356477D-07. Quartic linear search produced a step of 1.14857. Iteration 1 RMS(Cart)= 0.00167726 RMS(Int)= 0.00022437 Iteration 2 RMS(Cart)= 0.00027876 RMS(Int)= 0.00002688 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00002681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61307 0.00002 -0.00006 0.00009 0.00001 2.61308 R2 2.72466 -0.00006 -0.00025 -0.00017 -0.00039 2.72427 R3 2.08497 0.00000 0.00007 0.00000 0.00007 2.08504 R4 5.41554 -0.00007 -0.00057 -0.00211 -0.00271 5.41283 R5 2.85764 -0.00005 0.00015 -0.00006 0.00010 2.85774 R6 2.09112 0.00001 -0.00005 0.00005 0.00000 2.09112 R7 2.85666 0.00013 -0.00062 0.00028 -0.00034 2.85632 R8 2.11662 0.00003 -0.00011 0.00006 -0.00006 2.11657 R9 2.61319 -0.00002 0.00001 -0.00001 -0.00001 2.61318 R10 2.09115 0.00004 0.00011 0.00002 0.00013 2.09128 R11 2.72507 -0.00005 0.00057 -0.00017 0.00041 2.72548 R12 2.08479 0.00004 -0.00002 0.00003 0.00001 2.08481 R13 5.44725 -0.00003 0.00038 -0.00045 -0.00008 5.44717 R14 3.66803 0.00005 0.00114 0.00039 0.00156 3.66959 R15 3.73841 0.00001 0.00024 -0.00021 0.00004 3.73845 R16 1.52414 -0.00002 -0.00010 -0.00009 -0.00019 1.52395 R17 1.51719 -0.00007 -0.00006 -0.00007 -0.00013 1.51706 A1 2.21039 -0.00001 0.00015 -0.00006 0.00008 2.21047 A2 2.08682 -0.00006 0.00005 -0.00032 -0.00030 2.08651 A3 1.98385 0.00008 -0.00021 0.00041 0.00024 1.98409 A4 1.48693 0.00004 -0.00084 -0.00026 -0.00114 1.48579 A5 2.17454 0.00004 -0.00025 0.00004 -0.00022 2.17431 A6 2.03235 -0.00008 0.00017 -0.00023 -0.00003 2.03233 A7 2.07268 0.00004 0.00001 0.00022 0.00021 2.07289 A8 1.87678 -0.00004 0.00022 -0.00004 0.00021 1.87699 A9 1.96401 0.00002 0.00024 0.00018 0.00041 1.96442 A10 1.96431 0.00001 0.00026 0.00003 0.00029 1.96460 A11 2.17504 -0.00002 0.00015 -0.00007 0.00007 2.17511 A12 2.07310 0.00000 -0.00006 -0.00001 -0.00007 2.07303 A13 2.03146 0.00002 -0.00011 0.00010 0.00000 2.03145 A14 2.20999 0.00001 -0.00030 0.00001 -0.00031 2.20969 A15 2.08700 -0.00006 0.00023 -0.00028 -0.00004 2.08696 A16 1.98391 0.00005 0.00001 0.00028 0.00031 1.98422 A17 1.58749 0.00004 0.00064 0.00012 0.00076 1.58825 A18 1.91822 0.00003 0.00000 0.00011 0.00013 1.91834 A19 1.97214 -0.00001 0.00062 0.00036 0.00099 1.97313 A20 1.96889 0.00001 -0.00020 0.00060 0.00049 1.96938 A21 1.59176 0.00002 0.00064 0.00040 0.00098 1.59274 A22 2.69231 -0.00006 -0.00388 -0.00127 -0.00520 2.68711 A23 3.11735 0.00005 0.00366 0.00077 0.00447 3.12182 A24 2.68544 -0.00004 -0.00197 -0.00058 -0.00256 2.68287 A25 3.12221 0.00005 0.00190 0.00057 0.00247 3.12469 A26 2.62932 -0.00001 -0.00042 -0.00019 -0.00059 2.62872 A27 2.64180 -0.00002 0.00025 -0.00013 0.00011 2.64191 D1 0.04388 0.00001 0.00033 -0.00019 0.00012 0.04400 D2 3.09280 0.00002 -0.00052 0.00018 -0.00037 3.09243 D3 -3.02299 -0.00001 0.00058 -0.00070 -0.00010 -3.02309 D4 0.02593 0.00000 -0.00026 -0.00032 -0.00058 0.02534 D5 -1.92163 -0.00004 -0.00397 -0.00193 -0.00583 -1.92746 D6 0.73118 0.00000 -0.00487 -0.00158 -0.00638 0.72481 D7 -0.04867 -0.00001 -0.00118 -0.00056 -0.00173 -0.05040 D8 2.19427 -0.00001 -0.00090 -0.00028 -0.00117 2.19309 D9 3.02197 0.00000 -0.00141 -0.00011 -0.00155 3.02042 D10 -1.01828 0.00001 -0.00113 0.00017 -0.00099 -1.01926 D11 0.69641 -0.00002 -0.00013 -0.00009 -0.00014 0.69627 D12 -0.02655 0.00000 0.00055 0.00091 0.00147 -0.02507 D13 -2.19945 0.00000 -0.00010 0.00078 0.00068 -2.19877 D14 -3.07349 -0.00001 0.00141 0.00055 0.00198 -3.07150 D15 1.03679 0.00000 0.00076 0.00042 0.00119 1.03798 D16 0.02608 0.00000 -0.00050 -0.00096 -0.00146 0.02462 D17 3.07326 -0.00001 -0.00081 -0.00070 -0.00151 3.07175 D18 2.19881 0.00000 0.00014 -0.00074 -0.00060 2.19821 D19 -1.03720 0.00000 -0.00018 -0.00048 -0.00065 -1.03784 D20 -0.04285 0.00000 -0.00041 0.00030 -0.00012 -0.04297 D21 3.02134 0.00001 -0.00132 0.00049 -0.00082 3.02051 D22 -3.09207 0.00001 -0.00011 0.00005 -0.00007 -3.09214 D23 -0.02788 0.00002 -0.00102 0.00024 -0.00078 -0.02866 D24 -1.89600 -0.00002 -0.00090 -0.00016 -0.00102 -1.89702 D25 0.87643 -0.00002 -0.00099 -0.00038 -0.00134 0.87508 D26 0.04816 0.00001 0.00121 0.00052 0.00172 0.04988 D27 2.31349 -0.00002 -0.00010 -0.00079 -0.00085 2.31264 D28 -3.01994 0.00000 0.00206 0.00036 0.00240 -3.01754 D29 -0.75461 -0.00002 0.00076 -0.00095 -0.00017 -0.75478 D30 0.89129 0.00000 0.00194 -0.00003 0.00193 0.89322 D31 0.99995 0.00001 0.01009 0.00430 0.01438 1.01434 D32 -1.03681 0.00000 0.01001 0.00405 0.01408 -1.02273 D33 1.19973 -0.00002 0.00554 0.00204 0.00754 1.20728 D34 -0.85835 0.00002 0.00600 0.00330 0.00934 -0.84901 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.010914 0.001800 NO RMS Displacement 0.001955 0.001200 NO Predicted change in Energy=-8.024108D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:02:58 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 0.604328 -0.416599 -0.633042 2 6 0 0.271787 -0.423168 0.709145 3 6 0 1.163169 0.092159 1.816742 4 6 0 2.452605 0.561317 1.182800 5 6 0 2.715559 0.535884 -0.174565 6 7 0 1.850699 0.023274 -1.208668 7 1 0 1.331762 -0.668434 2.621455 8 1 0 -0.151233 -0.708485 -1.382258 9 1 0 -0.753914 -0.753272 0.961083 10 1 0 3.218005 1.039451 1.823300 11 1 0 3.637465 1.003937 -0.559449 12 1 0 1.672080 1.238437 -2.712763 13 1 0 1.613701 1.742599 -3.339468 14 1 0 2.698441 -1.345041 -2.358767 15 1 0 3.032499 -1.898675 -2.834556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382783 0.000000 3 C 2.563704 1.512248 0.000000 4 C 2.769428 2.439165 1.511501 0.000000 5 C 2.361085 2.769972 2.563612 1.382834 0.000000 6 N 1.441623 2.523941 3.103312 2.524064 1.442262 7 H 3.344298 2.200144 1.120040 2.199615 3.344100 8 H 1.103356 2.152746 3.549969 3.869353 3.350444 9 H 2.121179 1.106573 2.263208 3.472616 3.871544 10 H 3.871047 3.472866 2.262688 1.106657 2.120730 11 H 3.350113 3.869592 3.549614 2.152960 1.103232 12 H 2.864347 4.053542 4.699932 4.030276 2.832822 13 H 3.606344 4.783570 5.432626 4.748694 3.561862 14 H 2.868003 4.018778 4.675198 4.029558 2.882519 15 H 3.597114 4.728262 5.393736 4.746261 3.619818 6 7 8 9 10 6 N 0.000000 7 H 3.926526 0.000000 8 H 2.138537 4.269730 0.000000 9 H 3.477765 2.667223 2.420015 0.000000 10 H 3.477782 2.666804 4.968163 4.442231 0.000000 11 H 2.139092 4.269806 4.238353 4.968300 2.419648 12 H 1.941862 5.675021 2.980809 4.832131 4.796389 13 H 2.748191 6.436239 3.599094 5.507241 5.451823 14 H 1.978303 5.208476 3.078866 4.826007 4.842049 15 H 2.781016 5.845859 3.696197 5.482312 5.510229 11 12 13 14 15 11 H 0.000000 12 H 2.924806 0.000000 13 H 3.517065 0.806440 0.000000 14 H 3.104354 2.802336 3.416424 0.000000 15 H 3.737279 3.421555 3.940405 0.802795 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2-) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0198335 3.4121649 2.2588423 Leave Link 202 at Sun Jun 8 18:03:00 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.7880501787 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 Sun Jun 8 18:03:02 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= 1175 LenP2D= 6030. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:03:04 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:03:06 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. Leave Link 401 at Sun Jun 8 18:03:07 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.323370308634 DIIS: error= 1.06D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.323370308634 IErMin= 1 ErrMin= 1.06D-04 ErrMax= 1.06D-04 EMaxC= 1.00D-01 BMatC= 7.94D-07 BMatP= 7.94D-07 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=5.12D-05 MaxDP=3.69D-04 OVMax= 6.96D-04 Cycle 2 Pass 1 IDiag 1: E= -250.323372696543 Delta-E= -0.000002387909 Rises=F Damp=F DIIS: error= 1.71D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.323372696543 IErMin= 2 ErrMin= 1.71D-05 ErrMax= 1.71D-05 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 7.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.628D-01 0.106D+01 Coeff: -0.628D-01 0.106D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.23D-05 MaxDP=9.51D-05 DE=-2.39D-06 OVMax= 2.66D-04 Cycle 3 Pass 1 IDiag 1: E= -250.323372683826 Delta-E= 0.000000012717 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.323372696543 IErMin= 2 ErrMin= 1.71D-05 ErrMax= 4.07D-05 EMaxC= 1.00D-01 BMatC= 5.77D-08 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-01 0.712D+00 0.350D+00 Coeff: -0.617D-01 0.712D+00 0.350D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=6.64D-06 MaxDP=6.62D-05 DE= 1.27D-08 OVMax= 1.75D-04 Cycle 4 Pass 1 IDiag 1: E= -250.323372747671 Delta-E= -0.000000063845 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.323372747671 IErMin= 4 ErrMin= 1.20D-05 ErrMax= 1.20D-05 EMaxC= 1.00D-01 BMatC= 4.99D-09 BMatP= 2.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-01 0.314D+00 0.240D+00 0.477D+00 Coeff: -0.309D-01 0.314D+00 0.240D+00 0.477D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=1.98D-05 DE=-6.38D-08 OVMax= 4.48D-05 Cycle 5 Pass 1 IDiag 1: E= -250.323372753411 Delta-E= -0.000000005739 Rises=F Damp=F DIIS: error= 2.25D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.323372753411 IErMin= 5 ErrMin= 2.25D-06 ErrMax= 2.25D-06 EMaxC= 1.00D-01 BMatC= 4.98D-10 BMatP= 4.99D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.939D-02 0.597D-01 0.276D+00 0.658D+00 Coeff: -0.267D-02 0.939D-02 0.597D-01 0.276D+00 0.658D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=5.94D-06 DE=-5.74D-09 OVMax= 3.06D-05 Cycle 6 Pass 1 IDiag 1: E= -250.323372754223 Delta-E= -0.000000000812 Rises=F Damp=F DIIS: error= 5.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.323372754223 IErMin= 6 ErrMin= 5.86D-07 ErrMax= 5.86D-07 EMaxC= 1.00D-01 BMatC= 3.43D-11 BMatP= 4.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-02-0.252D-01-0.186D-02 0.646D-01 0.254D+00 0.707D+00 Coeff: 0.170D-02-0.252D-01-0.186D-02 0.646D-01 0.254D+00 0.707D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.44D-07 MaxDP=3.15D-06 DE=-8.12D-10 OVMax= 1.45D-05 Cycle 7 Pass 1 IDiag 1: E= -250.323372754324 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.323372754324 IErMin= 7 ErrMin= 4.02D-07 ErrMax= 4.02D-07 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 3.43D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.178D-02-0.187D-01-0.163D-01-0.285D-01 0.436D-02 0.421D+00 Coeff-Com: 0.636D+00 Coeff: 0.178D-02-0.187D-01-0.163D-01-0.285D-01 0.436D-02 0.421D+00 Coeff: 0.636D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=2.07D-06 DE=-1.01D-10 OVMax= 9.47D-06 Cycle 8 Pass 1 IDiag 1: E= -250.323372754360 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.26D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.323372754360 IErMin= 8 ErrMin= 1.26D-07 ErrMax= 1.26D-07 EMaxC= 1.00D-01 BMatC= 8.79D-13 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-06 0.145D-02-0.238D-02-0.182D-01-0.455D-01-0.845D-01 Coeff-Com: 0.140D+00 0.101D+01 Coeff: -0.466D-06 0.145D-02-0.238D-02-0.182D-01-0.455D-01-0.845D-01 Coeff: 0.140D+00 0.101D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.56D-07 MaxDP=1.14D-06 DE=-3.60D-11 OVMax= 5.55D-06 Cycle 9 Pass 1 IDiag 1: E= -250.323372754366 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.02D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.323372754366 IErMin= 9 ErrMin= 2.02D-08 ErrMax= 2.02D-08 EMaxC= 1.00D-01 BMatC= 2.51D-14 BMatP= 8.79D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.884D-04 0.119D-02 0.455D-03 0.241D-03-0.535D-02-0.355D-01 Coeff-Com: -0.194D-01 0.115D+00 0.943D+00 Coeff: -0.884D-04 0.119D-02 0.455D-03 0.241D-03-0.535D-02-0.355D-01 Coeff: -0.194D-01 0.115D+00 0.943D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.44D-08 MaxDP=1.89D-07 DE=-6.20D-12 OVMax= 8.36D-07 Cycle 10 Pass 1 IDiag 1: E= -250.323372754368 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 8.09D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.323372754368 IErMin=10 ErrMin= 8.09D-09 ErrMax= 8.09D-09 EMaxC= 1.00D-01 BMatC= 7.41D-15 BMatP= 2.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.448D-04 0.559D-03 0.335D-03 0.838D-03-0.112D-02-0.162D-01 Coeff-Com: -0.179D-01 0.150D-01 0.487D+00 0.532D+00 Coeff: -0.448D-04 0.559D-03 0.335D-03 0.838D-03-0.112D-02-0.162D-01 Coeff: -0.179D-01 0.150D-01 0.487D+00 0.532D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.75D-09 MaxDP=2.68D-08 DE=-1.93D-12 OVMax= 1.01D-07 SCF Done: E(RB+HF-LYP) = -250.323372754 A.U. after 10 cycles Convg = 0.3746D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487824134220D+02 PE=-1.048360355664D+03 EE= 3.244665193090D+02 Leave Link 502 at Sun Jun 8 18:03:22 2008, MaxMem= 62914560 cpu: 28.2 (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= 1175 LenP2D= 6030. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 8 18:03:24 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 Sun Jun 8 18:03:25 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 Sun Jun 8 18:03:31 2008, MaxMem= 62914560 cpu: 8.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-5.89036863D+00-5.06642750D-01 2.90860533D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040349 0.000052665 -0.000187057 2 6 0.000082420 0.000065108 0.000094108 3 6 -0.000182054 -0.000052323 0.000029301 4 6 0.000187277 0.000026983 -0.000083157 5 6 -0.000194881 -0.000079411 -0.000135821 6 7 0.000145134 0.000017969 0.000042112 7 1 0.000008348 -0.000022050 0.000015065 8 1 -0.000041422 -0.000003539 0.000044242 9 1 -0.000022908 -0.000017166 -0.000050040 10 1 0.000001224 0.000006651 0.000018288 11 1 0.000065599 -0.000013291 0.000038261 12 1 0.000004427 0.000336799 0.000280463 13 1 -0.000032117 -0.000254290 -0.000176442 14 1 -0.000196231 -0.000284323 0.000165748 15 1 0.000134834 0.000220218 -0.000095071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336799 RMS 0.000129118 Leave Link 716 at Sun Jun 8 18:03:32 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146267 RMS 0.000032546 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= 1.38D+00 RLast= 2.72D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00088 0.00230 0.00712 0.01052 0.01195 Eigenvalues --- 0.01369 0.01559 0.01861 0.02287 0.02879 Eigenvalues --- 0.03060 0.03332 0.03457 0.05331 0.05432 Eigenvalues --- 0.07058 0.07947 0.10164 0.11571 0.14652 Eigenvalues --- 0.14827 0.15782 0.15879 0.20629 0.21280 Eigenvalues --- 0.21852 0.30222 0.30713 0.31335 0.31630 Eigenvalues --- 0.31832 0.32819 0.32901 0.33013 0.33322 Eigenvalues --- 0.33593 0.34672 0.45372 0.488561000.00000 Eigenvalues --- 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=-6.43387861D-07. Quartic linear search produced a step of 0.55099. Iteration 1 RMS(Cart)= 0.00154465 RMS(Int)= 0.00011226 Iteration 2 RMS(Cart)= 0.00016411 RMS(Int)= 0.00001756 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61308 0.00002 0.00001 0.00006 0.00006 2.61314 R2 2.72427 -0.00003 -0.00021 -0.00015 -0.00035 2.72392 R3 2.08504 0.00000 0.00004 -0.00001 0.00003 2.08507 R4 5.41283 -0.00007 -0.00149 -0.00231 -0.00382 5.40901 R5 2.85774 -0.00005 0.00005 -0.00015 -0.00009 2.85765 R6 2.09112 0.00001 0.00000 0.00004 0.00004 2.09116 R7 2.85632 0.00015 -0.00019 0.00036 0.00018 2.85650 R8 2.11657 0.00003 -0.00003 0.00004 0.00000 2.11657 R9 2.61318 -0.00001 0.00000 0.00000 -0.00001 2.61316 R10 2.09128 0.00002 0.00007 0.00002 0.00009 2.09137 R11 2.72548 -0.00010 0.00023 -0.00036 -0.00013 2.72535 R12 2.08481 0.00004 0.00001 0.00008 0.00009 2.08489 R13 5.44717 -0.00005 -0.00004 -0.00075 -0.00081 5.44636 R14 3.66959 0.00004 0.00086 0.00006 0.00094 3.67052 R15 3.73845 0.00003 0.00002 -0.00029 -0.00026 3.73819 R16 1.52395 -0.00002 -0.00010 -0.00006 -0.00017 1.52379 R17 1.51706 -0.00004 -0.00007 -0.00008 -0.00015 1.51692 A1 2.21047 -0.00001 0.00004 -0.00011 -0.00008 2.21039 A2 2.08651 -0.00004 -0.00017 -0.00027 -0.00045 2.08606 A3 1.98409 0.00006 0.00013 0.00040 0.00056 1.98465 A4 1.48579 0.00002 -0.00063 -0.00026 -0.00091 1.48488 A5 2.17431 0.00004 -0.00012 0.00017 0.00004 2.17435 A6 2.03233 -0.00007 -0.00002 -0.00035 -0.00034 2.03198 A7 2.07289 0.00003 0.00012 0.00017 0.00028 2.07317 A8 1.87699 -0.00005 0.00011 -0.00017 -0.00004 1.87695 A9 1.96442 0.00002 0.00022 -0.00005 0.00017 1.96459 A10 1.96460 0.00001 0.00016 -0.00015 0.00001 1.96461 A11 2.17511 -0.00003 0.00004 -0.00007 -0.00004 2.17507 A12 2.07303 0.00000 -0.00004 -0.00003 -0.00007 2.07296 A13 2.03145 0.00002 0.00000 0.00006 0.00007 2.03152 A14 2.20969 0.00004 -0.00017 0.00009 -0.00009 2.20959 A15 2.08696 -0.00006 -0.00002 -0.00027 -0.00030 2.08666 A16 1.98422 0.00003 0.00017 0.00020 0.00039 1.98460 A17 1.58825 0.00001 0.00042 -0.00008 0.00034 1.58858 A18 1.91834 0.00001 0.00007 0.00008 0.00017 1.91851 A19 1.97313 -0.00001 0.00055 0.00027 0.00082 1.97395 A20 1.96938 0.00004 0.00027 0.00080 0.00112 1.97049 A21 1.59274 0.00001 0.00054 0.00033 0.00082 1.59356 A22 2.68711 -0.00001 -0.00287 -0.00055 -0.00344 2.68367 A23 3.12182 0.00000 0.00246 0.00003 0.00252 3.12435 A24 2.68287 0.00000 -0.00141 -0.00020 -0.00161 2.68126 A25 3.12469 0.00002 0.00136 0.00016 0.00153 3.12622 A26 2.62872 0.00000 -0.00033 -0.00018 -0.00049 2.62824 A27 2.64191 -0.00003 0.00006 -0.00021 -0.00016 2.64175 D1 0.04400 0.00001 0.00007 0.00036 0.00041 0.04441 D2 3.09243 0.00001 -0.00020 0.00031 0.00008 3.09252 D3 -3.02309 -0.00001 -0.00005 -0.00007 -0.00012 -3.02321 D4 0.02534 0.00000 -0.00032 -0.00012 -0.00044 0.02490 D5 -1.92746 -0.00002 -0.00321 -0.00075 -0.00391 -1.93137 D6 0.72481 0.00001 -0.00351 -0.00066 -0.00413 0.72068 D7 -0.05040 0.00000 -0.00095 -0.00030 -0.00125 -0.05165 D8 2.19309 0.00000 -0.00065 -0.00019 -0.00083 2.19226 D9 3.02042 0.00001 -0.00085 0.00008 -0.00078 3.01964 D10 -1.01926 0.00001 -0.00054 0.00019 -0.00036 -1.01963 D11 0.69627 -0.00004 -0.00008 -0.00020 -0.00023 0.69604 D12 -0.02507 -0.00001 0.00081 -0.00026 0.00056 -0.02451 D13 -2.19877 0.00001 0.00038 0.00009 0.00046 -2.19831 D14 -3.07150 -0.00001 0.00109 -0.00018 0.00093 -3.07058 D15 1.03798 0.00001 0.00066 0.00017 0.00083 1.03881 D16 0.02462 0.00001 -0.00081 0.00019 -0.00062 0.02400 D17 3.07175 0.00000 -0.00083 -0.00028 -0.00110 3.07065 D18 2.19821 0.00000 -0.00033 -0.00010 -0.00043 2.19778 D19 -1.03784 -0.00001 -0.00036 -0.00056 -0.00091 -1.03875 D20 -0.04297 -0.00001 -0.00006 -0.00022 -0.00028 -0.04325 D21 3.02051 0.00001 -0.00045 0.00011 -0.00033 3.02018 D22 -3.09214 0.00000 -0.00004 0.00024 0.00020 -3.09194 D23 -0.02866 0.00002 -0.00043 0.00057 0.00014 -0.02851 D24 -1.89702 -0.00001 -0.00056 -0.00045 -0.00098 -1.89800 D25 0.87508 0.00000 -0.00074 0.00001 -0.00071 0.87437 D26 0.04988 0.00001 0.00095 0.00024 0.00119 0.05107 D27 2.31264 -0.00002 -0.00047 -0.00086 -0.00131 2.31133 D28 -3.01754 -0.00001 0.00132 -0.00005 0.00126 -3.01628 D29 -0.75478 -0.00003 -0.00009 -0.00116 -0.00123 -0.75601 D30 0.89322 0.00000 0.00106 -0.00036 0.00072 0.89394 D31 1.01434 0.00001 0.00792 0.00277 0.01068 1.02502 D32 -1.02273 0.00000 0.00776 0.00256 0.01033 -1.01240 D33 1.20728 -0.00002 0.00416 0.00125 0.00538 1.21266 D34 -0.84901 0.00003 0.00514 0.00251 0.00768 -0.84133 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.009843 0.001800 NO RMS Displacement 0.001709 0.001200 NO Predicted change in Energy=-4.825991D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:03:34 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 0.604667 -0.415489 -0.633614 2 6 0 0.271796 -0.422248 0.708522 3 6 0 1.163372 0.091714 1.816535 4 6 0 2.453199 0.560583 1.182949 5 6 0 2.716415 0.535301 -0.174361 6 7 0 1.851671 0.022873 -1.208557 7 1 0 1.331473 -0.669417 2.620846 8 1 0 -0.151322 -0.706504 -1.382760 9 1 0 -0.754494 -0.751164 0.959702 10 1 0 3.218408 1.038760 1.823725 11 1 0 3.638526 1.003486 -0.558722 12 1 0 1.670104 1.238090 -2.712896 13 1 0 1.608493 1.742066 -3.339327 14 1 0 2.699755 -1.345469 -2.358135 15 1 0 3.034891 -1.899200 -2.832921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382815 0.000000 3 C 2.563715 1.512202 0.000000 4 C 2.769420 2.439171 1.511596 0.000000 5 C 2.361016 2.769936 2.563665 1.382827 0.000000 6 N 1.441437 2.523754 3.103173 2.523939 1.442195 7 H 3.344284 2.200225 1.120042 2.199708 3.344038 8 H 1.103371 2.152508 3.549797 3.869354 3.350556 9 H 2.121003 1.106593 2.263363 3.472724 3.871473 10 H 3.871046 3.472858 2.262768 1.106704 2.120805 11 H 3.350134 3.869560 3.549586 2.152808 1.103277 12 H 2.862323 4.051924 4.699649 4.031111 2.834226 13 H 3.603276 4.780805 5.431824 4.749780 3.563816 14 H 2.868489 4.018919 4.674809 4.029032 2.882091 15 H 3.597824 4.728415 5.392937 4.745114 3.618862 6 7 8 9 10 6 N 0.000000 7 H 3.926092 0.000000 8 H 2.138766 4.269533 0.000000 9 H 3.477439 2.667834 2.419285 0.000000 10 H 3.477748 2.667169 4.968156 4.442332 0.000000 11 H 2.139331 4.269748 4.238638 4.968202 2.419462 12 H 1.942357 5.674685 2.977969 4.829470 4.797698 13 H 2.748625 6.435499 3.594523 5.502868 5.453767 14 H 1.978165 5.207638 3.080304 4.826291 4.841643 15 H 2.780815 5.844448 3.698303 5.482830 5.509051 11 12 13 14 15 11 H 0.000000 12 H 2.927488 0.000000 13 H 3.521122 0.806352 0.000000 14 H 3.104315 2.803714 3.418548 0.000000 15 H 3.736568 3.423395 3.943333 0.802717 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2-) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0189749 3.4125301 2.2592087 Leave Link 202 at Sun Jun 8 18:03:35 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.7919655935 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 Sun Jun 8 18:03:39 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= 1175 LenP2D= 6030. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:03:50 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:03:51 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. Leave Link 401 at Sun Jun 8 18:03:53 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.323372051367 DIIS: error= 7.92D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.323372051367 IErMin= 1 ErrMin= 7.92D-05 ErrMax= 7.92D-05 EMaxC= 1.00D-01 BMatC= 4.91D-07 BMatP= 4.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=2.57D-04 OVMax= 4.71D-04 Cycle 2 Pass 1 IDiag 1: E= -250.323373446224 Delta-E= -0.000001394857 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.323373446224 IErMin= 2 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 4.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-01 0.106D+01 Coeff: -0.635D-01 0.106D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.40D-06 MaxDP=7.46D-05 DE=-1.39D-06 OVMax= 1.09D-04 Cycle 3 Pass 1 IDiag 1: E= -250.323373441064 Delta-E= 0.000000005161 Rises=F Damp=F DIIS: error= 2.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.323373446224 IErMin= 2 ErrMin= 1.17D-05 ErrMax= 2.35D-05 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D-01 0.707D+00 0.353D+00 Coeff: -0.600D-01 0.707D+00 0.353D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.94D-06 MaxDP=5.89D-05 DE= 5.16D-09 OVMax= 8.31D-05 Cycle 4 Pass 1 IDiag 1: E= -250.323373469096 Delta-E= -0.000000028032 Rises=F Damp=F DIIS: error= 8.27D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.323373469096 IErMin= 4 ErrMin= 8.27D-06 ErrMax= 8.27D-06 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-01 0.301D+00 0.228D+00 0.498D+00 Coeff: -0.277D-01 0.301D+00 0.228D+00 0.498D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.49D-06 MaxDP=1.38D-05 DE=-2.80D-08 OVMax= 3.82D-05 Cycle 5 Pass 1 IDiag 1: E= -250.323373471028 Delta-E= -0.000000001932 Rises=F Damp=F DIIS: error= 2.47D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.323373471028 IErMin= 5 ErrMin= 2.47D-06 ErrMax= 2.47D-06 EMaxC= 1.00D-01 BMatC= 3.80D-10 BMatP= 1.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-02 0.404D-01 0.736D-01 0.352D+00 0.539D+00 Coeff: -0.505D-02 0.404D-01 0.736D-01 0.352D+00 0.539D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=5.83D-06 DE=-1.93D-09 OVMax= 1.00D-05 Cycle 6 Pass 1 IDiag 1: E= -250.323373471487 Delta-E= -0.000000000460 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.323373471487 IErMin= 6 ErrMin= 3.09D-07 ErrMax= 3.09D-07 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 3.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.506D-03-0.179D-02 0.171D-01 0.134D+00 0.234D+00 0.617D+00 Coeff: -0.506D-03-0.179D-02 0.171D-01 0.134D+00 0.234D+00 0.617D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.40D-06 DE=-4.60D-10 OVMax= 1.53D-06 Cycle 7 Pass 1 IDiag 1: E= -250.323373471500 Delta-E= -0.000000000013 Rises=F Damp=F DIIS: error= 2.19D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.323373471500 IErMin= 7 ErrMin= 2.19D-07 ErrMax= 2.19D-07 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 1.12D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-03-0.731D-02-0.291D-02 0.196D-01 0.368D-01 0.338D+00 Coeff-Com: 0.616D+00 Coeff: 0.510D-03-0.731D-02-0.291D-02 0.196D-01 0.368D-01 0.338D+00 Coeff: 0.616D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.10D-08 MaxDP=5.93D-07 DE=-1.26D-11 OVMax= 7.84D-07 Cycle 8 Pass 1 IDiag 1: E= -250.323373471504 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.37D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.323373471504 IErMin= 8 ErrMin= 1.37D-08 ErrMax= 1.37D-08 EMaxC= 1.00D-01 BMatC= 2.60D-14 BMatP= 2.41D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-03-0.158D-02-0.136D-02-0.104D-02-0.240D-02 0.530D-01 Coeff-Com: 0.156D+00 0.797D+00 Coeff: 0.132D-03-0.158D-02-0.136D-02-0.104D-02-0.240D-02 0.530D-01 Coeff: 0.156D+00 0.797D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.01D-08 MaxDP=8.93D-08 DE=-3.75D-12 OVMax= 2.33D-07 Cycle 9 Pass 1 IDiag 1: E= -250.323373471500 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 6.94D-09 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -250.323373471504 IErMin= 9 ErrMin= 6.94D-09 ErrMax= 6.94D-09 EMaxC= 1.00D-01 BMatC= 5.67D-15 BMatP= 2.60D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.439D-04-0.479D-03-0.564D-03-0.120D-02-0.313D-02 0.121D-01 Coeff-Com: 0.482D-01 0.385D+00 0.560D+00 Coeff: 0.439D-04-0.479D-03-0.564D-03-0.120D-02-0.313D-02 0.121D-01 Coeff: 0.482D-01 0.385D+00 0.560D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.76D-09 MaxDP=2.65D-08 DE= 3.47D-12 OVMax= 5.60D-08 SCF Done: E(RB+HF-LYP) = -250.323373472 A.U. after 9 cycles Convg = 0.2763D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487825438193D+02 PE=-1.048368435247D+03 EE= 3.244705523623D+02 Leave Link 502 at Sun Jun 8 18:04:07 2008, MaxMem= 62914560 cpu: 25.6 (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= 1175 LenP2D= 6030. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 8 18:04:09 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 Sun Jun 8 18:04:18 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 Sun Jun 8 18:04:24 2008, MaxMem= 62914560 cpu: 8.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-5.89100439D+00-5.05131005D-01 2.89229422D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008454 -0.000019016 -0.000072195 2 6 0.000054299 0.000056181 0.000050263 3 6 -0.000133889 -0.000032771 0.000034993 4 6 0.000142425 0.000031364 -0.000031638 5 6 -0.000173078 -0.000077492 -0.000091545 6 7 0.000189169 0.000080861 -0.000068751 7 1 0.000005416 -0.000023644 0.000007436 8 1 -0.000004555 0.000020738 0.000005344 9 1 -0.000018027 -0.000007326 -0.000024040 10 1 -0.000006427 -0.000004661 -0.000003229 11 1 0.000039842 -0.000034867 0.000008723 12 1 -0.000037573 0.000329004 0.000303603 13 1 0.000001796 -0.000249495 -0.000195675 14 1 -0.000181580 -0.000269306 0.000214438 15 1 0.000130637 0.000200428 -0.000137726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329004 RMS 0.000123221 Leave Link 716 at Sun Jun 8 18:04:25 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109133 RMS 0.000025284 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= 1.49D+00 RLast= 2.01D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00070 0.00230 0.00715 0.01057 0.01167 Eigenvalues --- 0.01297 0.01558 0.01843 0.02054 0.02890 Eigenvalues --- 0.02975 0.03406 0.03506 0.05285 0.05459 Eigenvalues --- 0.06592 0.07592 0.10161 0.11488 0.14287 Eigenvalues --- 0.14780 0.15850 0.16192 0.20783 0.21242 Eigenvalues --- 0.21992 0.28368 0.30271 0.31335 0.31457 Eigenvalues --- 0.31644 0.32638 0.32948 0.33138 0.33317 Eigenvalues --- 0.33450 0.35594 0.45339 0.490221000.00000 Eigenvalues --- 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=-4.75787748D-07. Quartic linear search produced a step of 0.92383. Iteration 1 RMS(Cart)= 0.00186479 RMS(Int)= 0.00009107 Iteration 2 RMS(Cart)= 0.00014435 RMS(Int)= 0.00001266 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61314 0.00002 0.00006 0.00005 0.00010 2.61324 R2 2.72392 0.00002 -0.00032 0.00005 -0.00026 2.72366 R3 2.08507 -0.00001 0.00003 -0.00004 -0.00001 2.08506 R4 5.40901 -0.00005 -0.00353 -0.00176 -0.00530 5.40370 R5 2.85765 -0.00003 -0.00008 -0.00010 -0.00017 2.85748 R6 2.09116 0.00001 0.00004 0.00004 0.00008 2.09123 R7 2.85650 0.00011 0.00017 0.00036 0.00053 2.85703 R8 2.11657 0.00002 0.00000 0.00007 0.00007 2.11664 R9 2.61316 0.00000 -0.00001 0.00001 -0.00001 2.61316 R10 2.09137 -0.00001 0.00008 -0.00003 0.00005 2.09142 R11 2.72535 -0.00010 -0.00012 -0.00037 -0.00048 2.72487 R12 2.08489 0.00002 0.00008 0.00003 0.00011 2.08500 R13 5.44636 -0.00005 -0.00075 -0.00100 -0.00175 5.44461 R14 3.67052 0.00001 0.00087 -0.00040 0.00048 3.67100 R15 3.73819 0.00003 -0.00024 -0.00028 -0.00052 3.73767 R16 1.52379 0.00000 -0.00015 0.00001 -0.00014 1.52364 R17 1.51692 0.00000 -0.00014 0.00001 -0.00013 1.51679 A1 2.21039 -0.00001 -0.00007 -0.00008 -0.00016 2.21024 A2 2.08606 0.00000 -0.00042 -0.00006 -0.00049 2.08557 A3 1.98465 0.00001 0.00052 0.00015 0.00068 1.98533 A4 1.48488 -0.00002 -0.00084 -0.00027 -0.00113 1.48375 A5 2.17435 0.00003 0.00003 0.00015 0.00018 2.17453 A6 2.03198 -0.00004 -0.00032 -0.00017 -0.00047 2.03151 A7 2.07317 0.00001 0.00026 0.00005 0.00030 2.07347 A8 1.87695 -0.00004 -0.00004 -0.00016 -0.00018 1.87677 A9 1.96459 0.00001 0.00016 -0.00012 0.00002 1.96461 A10 1.96461 0.00001 0.00001 -0.00013 -0.00012 1.96449 A11 2.17507 -0.00002 -0.00004 -0.00007 -0.00011 2.17496 A12 2.07296 0.00001 -0.00006 0.00004 -0.00002 2.07294 A13 2.03152 0.00001 0.00006 0.00003 0.00010 2.03163 A14 2.20959 0.00005 -0.00009 0.00016 0.00006 2.20966 A15 2.08666 -0.00004 -0.00027 -0.00019 -0.00046 2.08620 A16 1.98460 -0.00001 0.00036 0.00005 0.00042 1.98502 A17 1.58858 -0.00002 0.00031 -0.00034 -0.00003 1.58855 A18 1.91851 -0.00001 0.00015 0.00001 0.00017 1.91868 A19 1.97395 0.00000 0.00076 0.00008 0.00085 1.97480 A20 1.97049 0.00006 0.00103 0.00084 0.00191 1.97240 A21 1.59356 0.00000 0.00076 0.00021 0.00093 1.59449 A22 2.68367 0.00001 -0.00318 0.00025 -0.00295 2.68072 A23 3.12435 -0.00003 0.00233 -0.00064 0.00171 3.12606 A24 2.68126 0.00002 -0.00149 0.00020 -0.00129 2.67997 A25 3.12622 -0.00001 0.00141 -0.00030 0.00112 3.12733 A26 2.62824 0.00000 -0.00045 -0.00017 -0.00061 2.62763 A27 2.64175 -0.00002 -0.00015 -0.00027 -0.00043 2.64132 D1 0.04441 0.00000 0.00038 -0.00013 0.00024 0.04465 D2 3.09252 0.00000 0.00008 0.00025 0.00031 3.09283 D3 -3.02321 -0.00001 -0.00011 -0.00024 -0.00034 -3.02355 D4 0.02490 0.00000 -0.00041 0.00014 -0.00027 0.02462 D5 -1.93137 -0.00001 -0.00361 -0.00021 -0.00379 -1.93516 D6 0.72068 0.00001 -0.00381 0.00015 -0.00362 0.71706 D7 -0.05165 0.00001 -0.00115 0.00026 -0.00089 -0.05255 D8 2.19226 0.00000 -0.00077 -0.00003 -0.00079 2.19147 D9 3.01964 0.00001 -0.00072 0.00036 -0.00038 3.01926 D10 -1.01963 0.00000 -0.00033 0.00007 -0.00028 -1.01990 D11 0.69604 -0.00003 -0.00021 -0.00030 -0.00048 0.69557 D12 -0.02451 0.00000 0.00052 0.00000 0.00052 -0.02399 D13 -2.19831 0.00001 0.00043 0.00036 0.00079 -2.19752 D14 -3.07058 -0.00001 0.00086 -0.00038 0.00049 -3.07009 D15 1.03881 0.00001 0.00077 -0.00002 0.00076 1.03957 D16 0.02400 0.00001 -0.00057 -0.00004 -0.00061 0.02339 D17 3.07065 0.00000 -0.00102 0.00005 -0.00096 3.06969 D18 2.19778 -0.00001 -0.00039 -0.00040 -0.00079 2.19699 D19 -1.03875 -0.00001 -0.00084 -0.00030 -0.00114 -1.03989 D20 -0.04325 -0.00001 -0.00026 0.00020 -0.00006 -0.04332 D21 3.02018 0.00001 -0.00031 0.00058 0.00028 3.02046 D22 -3.09194 0.00000 0.00018 0.00011 0.00028 -3.09166 D23 -0.02851 0.00001 0.00013 0.00049 0.00062 -0.02789 D24 -1.89800 0.00000 -0.00091 -0.00007 -0.00096 -1.89896 D25 0.87437 0.00001 -0.00066 -0.00004 -0.00069 0.87368 D26 0.05107 0.00000 0.00110 -0.00028 0.00081 0.05188 D27 2.31133 -0.00002 -0.00121 -0.00075 -0.00195 2.30938 D28 -3.01628 -0.00001 0.00117 -0.00064 0.00052 -3.01575 D29 -0.75601 -0.00004 -0.00114 -0.00111 -0.00224 -0.75825 D30 0.89394 0.00000 0.00067 -0.00065 0.00003 0.89397 D31 1.02502 0.00001 0.00987 0.00099 0.01085 1.03587 D32 -1.01240 0.00000 0.00954 0.00099 0.01054 -1.00185 D33 1.21266 -0.00002 0.00497 0.00052 0.00547 1.21813 D34 -0.84133 0.00003 0.00710 0.00135 0.00846 -0.83287 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011211 0.001800 NO RMS Displacement 0.002009 0.001200 NO Predicted change in Energy=-4.548381D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:04:27 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 0.605107 -0.414139 -0.634290 2 6 0 0.271807 -0.420983 0.707793 3 6 0 1.163394 0.091466 1.816374 4 6 0 2.453903 0.559842 1.183142 5 6 0 2.717395 0.534555 -0.174109 6 7 0 1.852849 0.022732 -1.208417 7 1 0 1.330930 -0.670481 2.620083 8 1 0 -0.151250 -0.704417 -1.383344 9 1 0 -0.755054 -0.748953 0.958053 10 1 0 3.219023 1.037845 1.824200 11 1 0 3.640144 1.002219 -0.557745 12 1 0 1.667225 1.237452 -2.712988 13 1 0 1.602560 1.741083 -3.339293 14 1 0 2.701432 -1.345523 -2.357260 15 1 0 3.037488 -1.899315 -2.831210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382867 0.000000 3 C 2.563801 1.512112 0.000000 4 C 2.769431 2.439164 1.511877 0.000000 5 C 2.360837 2.769785 2.563839 1.382823 0.000000 6 N 1.441298 2.523576 3.103132 2.523749 1.441941 7 H 3.344170 2.200192 1.120080 2.199900 3.343936 8 H 1.103366 2.152246 3.549635 3.869370 3.350585 9 H 2.120777 1.106633 2.263506 3.472897 3.871316 10 H 3.871045 3.472841 2.263030 1.106730 2.120889 11 H 3.350132 3.869469 3.549677 2.152569 1.103337 12 H 2.859517 4.049610 4.699176 4.032102 2.835988 13 H 3.599574 4.777482 5.430930 4.751056 3.566083 14 H 2.868916 4.019005 4.674368 4.028168 2.881162 15 H 3.598428 4.728531 5.392168 4.743738 3.617509 6 7 8 9 10 6 N 0.000000 7 H 3.925602 0.000000 8 H 2.139102 4.269126 0.000000 9 H 3.477103 2.668301 2.418409 0.000000 10 H 3.477592 2.667714 4.968154 4.442538 0.000000 11 H 2.139438 4.269542 4.238972 4.968100 2.419148 12 H 1.942611 5.674059 2.974165 4.825949 4.799375 13 H 2.748819 6.434561 3.589158 5.497800 5.456112 14 H 1.977892 5.206524 3.081772 4.826436 4.840759 15 H 2.780485 5.842856 3.700290 5.483177 5.507514 11 12 13 14 15 11 H 0.000000 12 H 2.931351 0.000000 13 H 3.526284 0.806277 0.000000 14 H 3.103438 2.804976 3.420387 0.000000 15 H 3.735069 3.425041 3.945841 0.802651 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2-) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0183655 3.4129474 2.2596072 Leave Link 202 at Sun Jun 8 18:04:28 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.7976964979 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 Sun Jun 8 18:04:30 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= 1175 LenP2D= 6031. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:04:32 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:04:34 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. Leave Link 401 at Sun Jun 8 18:04:35 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.323372327394 DIIS: error= 9.52D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.323372327394 IErMin= 1 ErrMin= 9.52D-05 ErrMax= 9.52D-05 EMaxC= 1.00D-01 BMatC= 6.34D-07 BMatP= 6.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.90D-05 MaxDP=2.67D-04 OVMax= 4.72D-04 Cycle 2 Pass 1 IDiag 1: E= -250.323374053579 Delta-E= -0.000001726185 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.323374053579 IErMin= 2 ErrMin= 2.09D-05 ErrMax= 2.09D-05 EMaxC= 1.00D-01 BMatC= 2.57D-08 BMatP= 6.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-01 0.102D+01 Coeff: -0.246D-01 0.102D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.47D-04 DE=-1.73D-06 OVMax= 2.57D-04 Cycle 3 Pass 1 IDiag 1: E= -250.323373970525 Delta-E= 0.000000083053 Rises=F Damp=F DIIS: error= 5.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.323374053579 IErMin= 2 ErrMin= 2.09D-05 ErrMax= 5.62D-05 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.610D-01 0.744D+00 0.317D+00 Coeff: -0.610D-01 0.744D+00 0.317D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.73D-06 MaxDP=1.06D-04 DE= 8.31D-08 OVMax= 1.80D-04 Cycle 4 Pass 1 IDiag 1: E= -250.323374094624 Delta-E= -0.000000124098 Rises=F Damp=F DIIS: error= 9.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.323374094624 IErMin= 4 ErrMin= 9.49D-06 ErrMax= 9.49D-06 EMaxC= 1.00D-01 BMatC= 2.70D-09 BMatP= 2.57D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-01 0.344D+00 0.189D+00 0.498D+00 Coeff: -0.307D-01 0.344D+00 0.189D+00 0.498D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.98D-05 DE=-1.24D-07 OVMax= 4.43D-05 Cycle 5 Pass 1 IDiag 1: E= -250.323374098064 Delta-E= -0.000000003440 Rises=F Damp=F DIIS: error= 1.93D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.323374098064 IErMin= 5 ErrMin= 1.93D-06 ErrMax= 1.93D-06 EMaxC= 1.00D-01 BMatC= 3.52D-10 BMatP= 2.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.507D-02 0.409D-01 0.407D-01 0.295D+00 0.628D+00 Coeff: -0.507D-02 0.409D-01 0.407D-01 0.295D+00 0.628D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.52D-07 MaxDP=8.72D-06 DE=-3.44D-09 OVMax= 2.29D-05 Cycle 6 Pass 1 IDiag 1: E= -250.323374098581 Delta-E= -0.000000000517 Rises=F Damp=F DIIS: error= 5.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.323374098581 IErMin= 6 ErrMin= 5.68D-07 ErrMax= 5.68D-07 EMaxC= 1.00D-01 BMatC= 3.48D-11 BMatP= 3.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.548D-03-0.137D-01-0.478D-02 0.801D-01 0.288D+00 0.650D+00 Coeff: 0.548D-03-0.137D-01-0.478D-02 0.801D-01 0.288D+00 0.650D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=2.12D-06 DE=-5.17D-10 OVMax= 8.44D-06 Cycle 7 Pass 1 IDiag 1: E= -250.323374098647 Delta-E= -0.000000000066 Rises=F Damp=F DIIS: error= 2.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.323374098647 IErMin= 7 ErrMin= 2.52D-07 ErrMax= 2.52D-07 EMaxC= 1.00D-01 BMatC= 5.27D-12 BMatP= 3.48D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.129D-02-0.147D-01-0.123D-01-0.207D-01 0.425D-01 0.282D+00 Coeff-Com: 0.722D+00 Coeff: 0.129D-02-0.147D-01-0.123D-01-0.207D-01 0.425D-01 0.282D+00 Coeff: 0.722D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=1.60D-06 DE=-6.58D-11 OVMax= 6.67D-06 Cycle 8 Pass 1 IDiag 1: E= -250.323374098665 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.323374098665 IErMin= 8 ErrMin= 1.17D-07 ErrMax= 1.17D-07 EMaxC= 1.00D-01 BMatC= 1.05D-12 BMatP= 5.27D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.191D-03-0.189D-02-0.250D-01-0.273D-01-0.109D+00 Coeff-Com: 0.189D+00 0.975D+00 Coeff: 0.136D-03-0.191D-03-0.189D-02-0.250D-01-0.273D-01-0.109D+00 Coeff: 0.189D+00 0.975D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=7.92D-07 DE=-1.86D-11 OVMax= 3.97D-06 Cycle 9 Pass 1 IDiag 1: E= -250.323374098669 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.61D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.323374098669 IErMin= 9 ErrMin= 2.61D-08 ErrMax= 2.61D-08 EMaxC= 1.00D-01 BMatC= 6.51D-14 BMatP= 1.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.616D-04 0.121D-02 0.326D-03-0.716D-02-0.896D-02-0.648D-01 Coeff-Com: 0.849D-02 0.326D+00 0.745D+00 Coeff: -0.616D-04 0.121D-02 0.326D-03-0.716D-02-0.896D-02-0.648D-01 Coeff: 0.849D-02 0.326D+00 0.745D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=1.67D-07 DE=-3.47D-12 OVMax= 7.97D-07 Cycle 10 Pass 1 IDiag 1: E= -250.323374098669 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 1.35D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.323374098669 IErMin=10 ErrMin= 1.35D-08 ErrMax= 1.35D-08 EMaxC= 1.00D-01 BMatC= 2.11D-14 BMatP= 6.51D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.579D-04 0.752D-03 0.501D-03-0.492D-03-0.165D-02-0.215D-01 Coeff-Com: -0.307D-01 0.123D-01 0.423D+00 0.617D+00 Coeff: -0.579D-04 0.752D-03 0.501D-03-0.492D-03-0.165D-02-0.215D-01 Coeff: -0.307D-01 0.123D-01 0.423D+00 0.617D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.13D-09 MaxDP=7.42D-08 DE= 0.00D+00 OVMax= 2.98D-07 SCF Done: E(RB+HF-LYP) = -250.323374099 A.U. after 10 cycles Convg = 0.9127D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487827130212D+02 PE=-1.048379847633D+03 EE= 3.244760640155D+02 Leave Link 502 at Sun Jun 8 18:04:51 2008, MaxMem= 62914560 cpu: 28.9 (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= 1175 LenP2D= 6031. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 8 18:04:52 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 Sun Jun 8 18:04:54 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 Sun Jun 8 18:04:59 2008, MaxMem= 62914560 cpu: 8.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-5.89133242D+00-5.04668464D-01 2.87175200D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062341 -0.000090941 0.000078398 2 6 0.000016727 0.000027151 -0.000014101 3 6 -0.000043889 0.000006984 0.000026347 4 6 0.000049114 0.000004865 0.000031072 5 6 -0.000097802 -0.000045108 -0.000005643 6 7 0.000187236 0.000110730 -0.000209525 7 1 -0.000001150 -0.000015602 -0.000006184 8 1 0.000035130 0.000051173 -0.000045348 9 1 -0.000005547 0.000006957 0.000008473 10 1 -0.000011320 -0.000015389 -0.000021231 11 1 0.000004331 -0.000049214 -0.000027748 12 1 -0.000035805 0.000328284 0.000327155 13 1 0.000009543 -0.000244508 -0.000218180 14 1 -0.000177828 -0.000255152 0.000249245 15 1 0.000133600 0.000179770 -0.000172730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328284 RMS 0.000124831 Leave Link 716 at Sun Jun 8 18:05:01 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064067 RMS 0.000022480 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= 1.38D+00 RLast= 2.08D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00058 0.00230 0.00734 0.01054 0.01073 Eigenvalues --- 0.01246 0.01535 0.01752 0.01922 0.02815 Eigenvalues --- 0.02908 0.03411 0.03482 0.05163 0.05440 Eigenvalues --- 0.05931 0.07351 0.10181 0.11576 0.14367 Eigenvalues --- 0.14800 0.15864 0.17927 0.20507 0.21571 Eigenvalues --- 0.22691 0.28078 0.30296 0.31313 0.31436 Eigenvalues --- 0.31646 0.32652 0.32951 0.33164 0.33319 Eigenvalues --- 0.33763 0.37773 0.45440 0.492061000.00000 Eigenvalues --- 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=-3.51914886D-07. Quartic linear search produced a step of 0.61325. Iteration 1 RMS(Cart)= 0.00153202 RMS(Int)= 0.00002173 Iteration 2 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61324 0.00001 0.00006 0.00000 0.00006 2.61330 R2 2.72366 0.00006 -0.00016 0.00013 -0.00002 2.72363 R3 2.08506 -0.00001 -0.00001 -0.00002 -0.00003 2.08503 R4 5.40370 -0.00002 -0.00325 -0.00119 -0.00445 5.39925 R5 2.85748 0.00000 -0.00010 -0.00004 -0.00014 2.85734 R6 2.09123 0.00000 0.00005 0.00001 0.00006 2.09129 R7 2.85703 0.00003 0.00033 0.00018 0.00050 2.85754 R8 2.11664 0.00000 0.00004 0.00003 0.00007 2.11672 R9 2.61316 0.00001 0.00000 0.00001 0.00000 2.61316 R10 2.09142 -0.00003 0.00003 -0.00004 -0.00001 2.09140 R11 2.72487 -0.00006 -0.00029 -0.00022 -0.00052 2.72436 R12 2.08500 -0.00001 0.00007 0.00001 0.00008 2.08508 R13 5.44461 -0.00004 -0.00108 -0.00100 -0.00208 5.44253 R14 3.67100 -0.00002 0.00029 -0.00055 -0.00025 3.67075 R15 3.73767 0.00002 -0.00032 -0.00019 -0.00051 3.73717 R16 1.52364 0.00002 -0.00009 0.00005 -0.00003 1.52361 R17 1.51679 0.00003 -0.00008 0.00006 -0.00002 1.51677 A1 2.21024 0.00000 -0.00010 -0.00005 -0.00015 2.21009 A2 2.08557 0.00004 -0.00030 0.00012 -0.00019 2.08538 A3 1.98533 -0.00004 0.00042 -0.00009 0.00034 1.98566 A4 1.48375 -0.00006 -0.00069 -0.00036 -0.00106 1.48269 A5 2.17453 0.00001 0.00011 0.00010 0.00021 2.17474 A6 2.03151 0.00000 -0.00029 -0.00003 -0.00032 2.03120 A7 2.07347 -0.00001 0.00018 -0.00006 0.00012 2.07359 A8 1.87677 -0.00002 -0.00011 -0.00010 -0.00021 1.87656 A9 1.96461 0.00000 0.00002 -0.00015 -0.00014 1.96447 A10 1.96449 0.00000 -0.00007 -0.00012 -0.00019 1.96430 A11 2.17496 -0.00001 -0.00007 -0.00003 -0.00010 2.17486 A12 2.07294 0.00001 -0.00001 0.00005 0.00004 2.07298 A13 2.03163 0.00000 0.00006 -0.00002 0.00004 2.03167 A14 2.20966 0.00004 0.00004 0.00013 0.00016 2.20982 A15 2.08620 0.00000 -0.00028 -0.00003 -0.00032 2.08588 A16 1.98502 -0.00004 0.00026 -0.00008 0.00018 1.98520 A17 1.58855 -0.00004 -0.00002 -0.00040 -0.00042 1.58814 A18 1.91868 -0.00003 0.00011 -0.00003 0.00008 1.91876 A19 1.97480 0.00001 0.00052 0.00002 0.00054 1.97535 A20 1.97240 0.00006 0.00117 0.00072 0.00190 1.97430 A21 1.59449 0.00000 0.00057 0.00017 0.00073 1.59523 A22 2.68072 0.00003 -0.00181 0.00031 -0.00151 2.67921 A23 3.12606 -0.00005 0.00105 -0.00057 0.00049 3.12655 A24 2.67997 0.00003 -0.00079 0.00021 -0.00058 2.67939 A25 3.12733 -0.00002 0.00068 -0.00037 0.00032 3.12765 A26 2.62763 -0.00001 -0.00037 -0.00021 -0.00058 2.62705 A27 2.64132 -0.00002 -0.00026 -0.00025 -0.00051 2.64081 D1 0.04465 -0.00001 0.00015 -0.00008 0.00007 0.04472 D2 3.09283 -0.00001 0.00019 0.00005 0.00024 3.09307 D3 -3.02355 0.00000 -0.00021 0.00014 -0.00007 -3.02362 D4 0.02462 0.00001 -0.00017 0.00027 0.00010 0.02472 D5 -1.93516 -0.00001 -0.00233 0.00002 -0.00229 -1.93745 D6 0.71706 -0.00001 -0.00222 0.00010 -0.00210 0.71496 D7 -0.05255 0.00002 -0.00055 0.00049 -0.00006 -0.05261 D8 2.19147 0.00000 -0.00049 -0.00004 -0.00052 2.19095 D9 3.01926 0.00001 -0.00023 0.00029 0.00006 3.01932 D10 -1.01990 -0.00002 -0.00017 -0.00024 -0.00041 -1.02032 D11 0.69557 -0.00001 -0.00029 -0.00036 -0.00064 0.69492 D12 -0.02399 0.00000 0.00032 -0.00035 -0.00003 -0.02402 D13 -2.19752 0.00001 0.00048 -0.00002 0.00046 -2.19706 D14 -3.07009 -0.00001 0.00030 -0.00049 -0.00019 -3.07027 D15 1.03957 0.00000 0.00046 -0.00016 0.00031 1.03987 D16 0.02339 0.00001 -0.00037 0.00037 -0.00001 0.02338 D17 3.06969 0.00001 -0.00059 0.00028 -0.00031 3.06938 D18 2.19699 -0.00001 -0.00048 0.00002 -0.00047 2.19653 D19 -1.03989 -0.00001 -0.00070 -0.00007 -0.00077 -1.04066 D20 -0.04332 -0.00001 -0.00004 0.00004 0.00000 -0.04332 D21 3.02046 0.00000 0.00017 0.00026 0.00043 3.02089 D22 -3.09166 -0.00001 0.00017 0.00012 0.00030 -3.09136 D23 -0.02789 0.00000 0.00038 0.00034 0.00073 -0.02716 D24 -1.89896 0.00001 -0.00059 -0.00018 -0.00076 -1.89972 D25 0.87368 0.00001 -0.00042 -0.00004 -0.00045 0.87323 D26 0.05188 -0.00001 0.00050 -0.00046 0.00003 0.05191 D27 2.30938 -0.00002 -0.00119 -0.00055 -0.00174 2.30765 D28 -3.01575 -0.00001 0.00032 -0.00067 -0.00036 -3.01611 D29 -0.75825 -0.00003 -0.00137 -0.00076 -0.00213 -0.76038 D30 0.89397 0.00001 0.00002 -0.00049 -0.00046 0.89351 D31 1.03587 0.00001 0.00666 0.00099 0.00765 1.04352 D32 -1.00185 0.00000 0.00647 0.00116 0.00763 -0.99422 D33 1.21813 -0.00001 0.00335 0.00076 0.00411 1.22223 D34 -0.83287 0.00002 0.00519 0.00120 0.00640 -0.82647 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.008316 0.001800 NO RMS Displacement 0.001564 0.001200 NO Predicted change in Energy=-2.824051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:05:02 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 0.605440 -0.413179 -0.634784 2 6 0 0.271827 -0.419997 0.707253 3 6 0 1.163242 0.091590 1.816271 4 6 0 2.454454 0.559235 1.183296 5 6 0 2.718125 0.533884 -0.173922 6 7 0 1.853693 0.022912 -1.208364 7 1 0 1.330246 -0.670943 2.619589 8 1 0 -0.151047 -0.702931 -1.383886 9 1 0 -0.755350 -0.747535 0.956914 10 1 0 3.219649 1.036892 1.824509 11 1 0 3.641581 1.000685 -0.557028 12 1 0 1.664650 1.236838 -2.712978 13 1 0 1.598160 1.740125 -3.339345 14 1 0 2.702865 -1.345197 -2.356484 15 1 0 3.039419 -1.898997 -2.830053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382899 0.000000 3 C 2.563904 1.512039 0.000000 4 C 2.769450 2.439134 1.512143 0.000000 5 C 2.360668 2.769608 2.564011 1.382825 0.000000 6 N 1.441285 2.523500 3.103200 2.523607 1.441667 7 H 3.344059 2.200058 1.120119 2.200027 3.343878 8 H 1.103351 2.152147 3.549595 3.869383 3.350503 9 H 2.120625 1.106664 2.263542 3.473002 3.871157 10 H 3.871035 3.472814 2.263288 1.106722 2.120913 11 H 3.350105 3.869365 3.549812 2.152411 1.103379 12 H 2.857161 4.047597 4.698627 4.032851 2.837386 13 H 3.596784 4.774960 5.430211 4.752054 3.567806 14 H 2.869163 4.019008 4.674043 4.027234 2.880062 15 H 3.598765 4.728587 5.391734 4.742579 3.616237 6 7 8 9 10 6 N 0.000000 7 H 3.925386 0.000000 8 H 2.139308 4.268849 0.000000 9 H 3.476942 2.668346 2.417957 0.000000 10 H 3.477400 2.668088 4.968136 4.442693 0.000000 11 H 2.139351 4.269368 4.239107 4.968028 2.418896 12 H 1.942477 5.673423 2.970849 4.823095 4.800707 13 H 2.748672 6.433811 3.584978 5.494116 5.457944 14 H 1.977624 5.205767 3.082736 4.826496 4.839640 15 H 2.780208 5.841916 3.701492 5.483362 5.506076 11 12 13 14 15 11 H 0.000000 12 H 2.934646 0.000000 13 H 3.530387 0.806260 0.000000 14 H 3.101999 2.805687 3.421345 0.000000 15 H 3.733283 3.425953 3.947128 0.802640 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2-) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0182161 3.4132384 2.2598764 Leave Link 202 at Sun Jun 8 18:05:05 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.8025931725 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 Sun Jun 8 18:05:07 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= 1175 LenP2D= 6031. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:05:09 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:05:10 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. Leave Link 401 at Sun Jun 8 18:05:11 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.323373508223 DIIS: error= 7.52D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.323373508223 IErMin= 1 ErrMin= 7.52D-05 ErrMax= 7.52D-05 EMaxC= 1.00D-01 BMatC= 3.64D-07 BMatP= 3.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.87D-05 MaxDP=1.92D-04 OVMax= 3.46D-04 Cycle 2 Pass 1 IDiag 1: E= -250.323374487343 Delta-E= -0.000000979120 Rises=F Damp=F DIIS: error= 2.02D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.323374487343 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 2.02D-05 EMaxC= 1.00D-01 BMatC= 1.79D-08 BMatP= 3.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.871D-02 0.101D+01 Coeff: -0.871D-02 0.101D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.91D-06 MaxDP=1.26D-04 DE=-9.79D-07 OVMax= 2.63D-04 Cycle 3 Pass 1 IDiag 1: E= -250.323374414113 Delta-E= 0.000000073230 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.323374487343 IErMin= 2 ErrMin= 2.02D-05 ErrMax= 5.36D-05 EMaxC= 1.00D-01 BMatC= 9.79D-08 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.617D-01 0.755D+00 0.307D+00 Coeff: -0.617D-01 0.755D+00 0.307D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=6.96D-06 MaxDP=8.92D-05 DE= 7.32D-08 OVMax= 1.69D-04 Cycle 4 Pass 1 IDiag 1: E= -250.323374518045 Delta-E= -0.000000103932 Rises=F Damp=F DIIS: error= 5.71D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.323374518045 IErMin= 4 ErrMin= 5.71D-06 ErrMax= 5.71D-06 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 1.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-01 0.306D+00 0.160D+00 0.562D+00 Coeff: -0.281D-01 0.306D+00 0.160D+00 0.562D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.53D-05 DE=-1.04D-07 OVMax= 3.14D-05 Cycle 5 Pass 1 IDiag 1: E= -250.323374519673 Delta-E= -0.000000001628 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.323374519673 IErMin= 5 ErrMin= 1.57D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-02 0.186D-01 0.240D-01 0.314D+00 0.647D+00 Coeff: -0.333D-02 0.186D-01 0.240D-01 0.314D+00 0.647D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=8.17D-07 MaxDP=9.26D-06 DE=-1.63D-09 OVMax= 2.84D-05 Cycle 6 Pass 1 IDiag 1: E= -250.323374520083 Delta-E= -0.000000000410 Rises=F Damp=F DIIS: error= 7.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.323374520083 IErMin= 6 ErrMin= 7.48D-07 ErrMax= 7.48D-07 EMaxC= 1.00D-01 BMatC= 3.91D-11 BMatP= 1.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-02-0.373D-01-0.225D-01 0.373D-02 0.298D+00 0.755D+00 Coeff: 0.283D-02-0.373D-01-0.225D-01 0.373D-02 0.298D+00 0.755D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.15D-07 MaxDP=3.07D-06 DE=-4.10D-10 OVMax= 1.37D-05 Cycle 7 Pass 1 IDiag 1: E= -250.323374520172 Delta-E= -0.000000000089 Rises=F Damp=F DIIS: error= 2.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.323374520172 IErMin= 7 ErrMin= 2.39D-07 ErrMax= 2.39D-07 EMaxC= 1.00D-01 BMatC= 5.07D-12 BMatP= 3.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.199D-02-0.214D-01-0.163D-01-0.603D-01 0.786D-01 0.317D+00 Coeff-Com: 0.700D+00 Coeff: 0.199D-02-0.214D-01-0.163D-01-0.603D-01 0.786D-01 0.317D+00 Coeff: 0.700D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.99D-07 MaxDP=1.54D-06 DE=-8.88D-11 OVMax= 6.84D-06 Cycle 8 Pass 1 IDiag 1: E= -250.323374520190 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.28D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.323374520190 IErMin= 8 ErrMin= 1.28D-07 ErrMax= 1.28D-07 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 5.07D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.570D-04 0.104D-02-0.815D-03-0.323D-01-0.218D-01-0.996D-01 Coeff-Com: 0.282D+00 0.871D+00 Coeff: 0.570D-04 0.104D-02-0.815D-03-0.323D-01-0.218D-01-0.996D-01 Coeff: 0.282D+00 0.871D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=7.43D-07 DE=-1.81D-11 OVMax= 3.70D-06 Cycle 9 Pass 1 IDiag 1: E= -250.323374520194 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.05D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.323374520194 IErMin= 9 ErrMin= 2.05D-08 ErrMax= 2.05D-08 EMaxC= 1.00D-01 BMatC= 4.20D-14 BMatP= 1.22D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.811D-04 0.152D-02 0.589D-03-0.877D-02-0.909D-02-0.576D-01 Coeff-Com: 0.677D-01 0.329D+00 0.677D+00 Coeff: -0.811D-04 0.152D-02 0.589D-03-0.877D-02-0.909D-02-0.576D-01 Coeff: 0.677D-01 0.329D+00 0.677D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.31D-08 MaxDP=1.12D-07 DE=-4.55D-12 OVMax= 3.66D-07 Cycle 10 Pass 1 IDiag 1: E= -250.323374520195 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.22D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.323374520195 IErMin=10 ErrMin= 9.22D-09 ErrMax= 9.22D-09 EMaxC= 1.00D-01 BMatC= 1.21D-14 BMatP= 4.20D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.596D-04 0.793D-03 0.477D-03-0.684D-03-0.287D-02-0.197D-01 Coeff-Com: -0.321D-02 0.555D-01 0.389D+00 0.580D+00 Coeff: -0.596D-04 0.793D-03 0.477D-03-0.684D-03-0.287D-02-0.197D-01 Coeff: -0.321D-02 0.555D-01 0.389D+00 0.580D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=3.19D-08 DE=-7.39D-13 OVMax= 1.29D-07 SCF Done: E(RB+HF-LYP) = -250.323374520 A.U. after 10 cycles Convg = 0.4430D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487828814392D+02 PE=-1.048389415173D+03 EE= 3.244805660415D+02 Leave Link 502 at Sun Jun 8 18:05:27 2008, MaxMem= 62914560 cpu: 28.3 (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= 1175 LenP2D= 6031. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 8 18:05:28 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 Sun Jun 8 18:05:35 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 Sun Jun 8 18:05:40 2008, MaxMem= 62914560 cpu: 8.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-5.89143752D+00-5.05232485D-01 2.86164733D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082832 -0.000116784 0.000161238 2 6 -0.000019455 0.000008050 -0.000055768 3 6 0.000032505 0.000024033 0.000007341 4 6 -0.000027209 -0.000012236 0.000060649 5 6 -0.000019220 -0.000003554 0.000064303 6 7 0.000146054 0.000092047 -0.000297020 7 1 -0.000007820 -0.000006821 -0.000011142 8 1 0.000054003 0.000062771 -0.000069330 9 1 0.000004596 0.000014683 0.000028520 10 1 -0.000009736 -0.000022150 -0.000023224 11 1 -0.000018085 -0.000052983 -0.000044398 12 1 -0.000003519 0.000335554 0.000340179 13 1 -0.000004333 -0.000242903 -0.000232741 14 1 -0.000184343 -0.000250895 0.000254211 15 1 0.000139394 0.000171188 -0.000182819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340179 RMS 0.000131931 Leave Link 716 at Sun Jun 8 18:05:42 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078251 RMS 0.000025104 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 1 2 3 4 5 6 7 8 Trust test= 1.49D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00046 0.00229 0.00715 0.00964 0.01058 Eigenvalues --- 0.01232 0.01498 0.01614 0.01891 0.02676 Eigenvalues --- 0.02926 0.03346 0.03498 0.05080 0.05388 Eigenvalues --- 0.05888 0.07247 0.10188 0.11632 0.14436 Eigenvalues --- 0.14801 0.15868 0.18580 0.20079 0.21677 Eigenvalues --- 0.22571 0.29839 0.30315 0.31270 0.31526 Eigenvalues --- 0.31654 0.32673 0.32952 0.33169 0.33325 Eigenvalues --- 0.34265 0.40965 0.45804 0.492311000.00000 Eigenvalues --- 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=-3.08579320D-07. Quartic linear search produced a step of 0.97618. Iteration 1 RMS(Cart)= 0.00186434 RMS(Int)= 0.00001686 Iteration 2 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61330 0.00000 0.00006 -0.00003 0.00003 2.61333 R2 2.72363 0.00008 -0.00002 0.00017 0.00015 2.72378 R3 2.08503 -0.00001 -0.00003 -0.00002 -0.00005 2.08499 R4 5.39925 0.00000 -0.00435 -0.00091 -0.00526 5.39399 R5 2.85734 0.00002 -0.00013 0.00001 -0.00012 2.85722 R6 2.09129 0.00000 0.00006 -0.00001 0.00005 2.09134 R7 2.85754 -0.00003 0.00049 -0.00001 0.00048 2.85802 R8 2.11672 -0.00001 0.00007 0.00001 0.00008 2.11680 R9 2.61316 0.00002 0.00000 0.00001 0.00001 2.61317 R10 2.09140 -0.00003 -0.00001 -0.00003 -0.00005 2.09135 R11 2.72436 -0.00001 -0.00051 -0.00002 -0.00053 2.72383 R12 2.08508 -0.00002 0.00008 -0.00002 0.00006 2.08514 R13 5.44253 -0.00002 -0.00203 -0.00088 -0.00292 5.43961 R14 3.67075 -0.00004 -0.00025 -0.00054 -0.00078 3.66997 R15 3.73717 0.00000 -0.00049 -0.00015 -0.00065 3.73652 R16 1.52361 0.00003 -0.00003 0.00009 0.00005 1.52366 R17 1.51677 0.00005 -0.00002 0.00008 0.00006 1.51683 A1 2.21009 0.00001 -0.00014 0.00000 -0.00014 2.20995 A2 2.08538 0.00006 -0.00018 0.00022 0.00004 2.08542 A3 1.98566 -0.00007 0.00033 -0.00025 0.00008 1.98575 A4 1.48269 -0.00007 -0.00104 -0.00048 -0.00152 1.48117 A5 2.17474 0.00000 0.00021 0.00001 0.00022 2.17496 A6 2.03120 0.00003 -0.00031 0.00012 -0.00018 2.03101 A7 2.07359 -0.00003 0.00012 -0.00012 -0.00001 2.07358 A8 1.87656 0.00000 -0.00020 0.00000 -0.00020 1.87636 A9 1.96447 -0.00001 -0.00014 -0.00009 -0.00023 1.96424 A10 1.96430 0.00000 -0.00019 -0.00002 -0.00021 1.96409 A11 2.17486 0.00000 -0.00010 0.00000 -0.00010 2.17475 A12 2.07298 0.00001 0.00004 0.00004 0.00008 2.07305 A13 2.03167 -0.00001 0.00004 -0.00003 0.00002 2.03169 A14 2.20982 0.00002 0.00016 0.00006 0.00022 2.21004 A15 2.08588 0.00003 -0.00031 0.00009 -0.00022 2.08566 A16 1.98520 -0.00005 0.00017 -0.00014 0.00003 1.98523 A17 1.58814 -0.00005 -0.00041 -0.00038 -0.00079 1.58735 A18 1.91876 -0.00004 0.00008 -0.00006 0.00003 1.91879 A19 1.97535 0.00002 0.00053 0.00003 0.00056 1.97590 A20 1.97430 0.00005 0.00186 0.00062 0.00248 1.97678 A21 1.59523 0.00000 0.00071 0.00020 0.00090 1.59613 A22 2.67921 0.00003 -0.00147 -0.00001 -0.00149 2.67773 A23 3.12655 -0.00004 0.00048 -0.00019 0.00029 3.12683 A24 2.67939 0.00003 -0.00057 0.00005 -0.00052 2.67887 A25 3.12765 -0.00003 0.00031 -0.00024 0.00007 3.12772 A26 2.62705 -0.00001 -0.00056 -0.00025 -0.00081 2.62624 A27 2.64081 -0.00001 -0.00050 -0.00024 -0.00074 2.64007 D1 0.04472 -0.00002 0.00007 -0.00023 -0.00016 0.04456 D2 3.09307 -0.00001 0.00023 -0.00003 0.00019 3.09326 D3 -3.02362 0.00001 -0.00007 0.00016 0.00010 -3.02353 D4 0.02472 0.00001 0.00010 0.00035 0.00045 0.02518 D5 -1.93745 0.00000 -0.00224 -0.00033 -0.00256 -1.94001 D6 0.71496 -0.00002 -0.00205 -0.00026 -0.00231 0.71265 D7 -0.05261 0.00002 -0.00006 0.00050 0.00044 -0.05216 D8 2.19095 -0.00001 -0.00051 -0.00010 -0.00061 2.19033 D9 3.01932 0.00000 0.00005 0.00014 0.00020 3.01952 D10 -1.02032 -0.00002 -0.00040 -0.00045 -0.00086 -1.02117 D11 0.69492 0.00000 -0.00063 -0.00033 -0.00095 0.69397 D12 -0.02402 0.00000 -0.00003 -0.00016 -0.00019 -0.02421 D13 -2.19706 0.00001 0.00045 -0.00008 0.00037 -2.19669 D14 -3.07027 -0.00001 -0.00018 -0.00036 -0.00054 -3.07082 D15 1.03987 0.00000 0.00030 -0.00029 0.00001 1.03989 D16 0.02338 0.00001 -0.00001 0.00022 0.00022 0.02360 D17 3.06938 0.00001 -0.00030 0.00037 0.00007 3.06945 D18 2.19653 0.00000 -0.00045 0.00010 -0.00035 2.19617 D19 -1.04066 0.00000 -0.00075 0.00025 -0.00050 -1.04116 D20 -0.04332 -0.00001 0.00000 0.00008 0.00008 -0.04324 D21 3.02089 0.00000 0.00042 0.00021 0.00063 3.02152 D22 -3.09136 -0.00001 0.00029 -0.00007 0.00022 -3.09115 D23 -0.02716 0.00000 0.00071 0.00006 0.00077 -0.02639 D24 -1.89972 0.00001 -0.00074 -0.00016 -0.00090 -1.90063 D25 0.87323 0.00001 -0.00044 -0.00032 -0.00076 0.87247 D26 0.05191 -0.00001 0.00003 -0.00043 -0.00039 0.05152 D27 2.30765 -0.00002 -0.00170 -0.00042 -0.00212 2.30553 D28 -3.01611 -0.00001 -0.00035 -0.00056 -0.00091 -3.01702 D29 -0.76038 -0.00002 -0.00208 -0.00056 -0.00263 -0.76301 D30 0.89351 0.00001 -0.00045 -0.00028 -0.00073 0.89279 D31 1.04352 0.00000 0.00747 0.00218 0.00965 1.05317 D32 -0.99422 0.00000 0.00745 0.00241 0.00986 -0.98436 D33 1.22223 0.00000 0.00401 0.00160 0.00561 1.22784 D34 -0.82647 0.00001 0.00625 0.00187 0.00812 -0.81836 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.009707 0.001800 NO RMS Displacement 0.001883 0.001200 NO Predicted change in Energy=-2.903398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:05:43 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 0.605783 -0.412136 -0.635332 2 6 0 0.271803 -0.418842 0.706630 3 6 0 1.163023 0.091890 1.816110 4 6 0 2.455075 0.558494 1.183472 5 6 0 2.718967 0.533082 -0.173707 6 7 0 1.854574 0.023344 -1.208401 7 1 0 1.329284 -0.671232 2.619085 8 1 0 -0.150696 -0.701167 -1.384685 9 1 0 -0.755629 -0.746029 0.955818 10 1 0 3.220522 1.035429 1.824877 11 1 0 3.643322 0.998596 -0.556298 12 1 0 1.661467 1.236049 -2.712948 13 1 0 1.593023 1.738896 -3.339495 14 1 0 2.704676 -1.344589 -2.355453 15 1 0 3.041760 -1.898400 -2.828683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382913 0.000000 3 C 2.564006 1.511976 0.000000 4 C 2.769486 2.439107 1.512398 0.000000 5 C 2.360526 2.769434 2.564173 1.382831 0.000000 6 N 1.441364 2.523497 3.103322 2.523498 1.441388 7 H 3.343921 2.199875 1.120163 2.200140 3.343842 8 H 1.103327 2.152164 3.549633 3.869395 3.350344 9 H 2.120539 1.106690 2.263502 3.473072 3.871017 10 H 3.871037 3.472798 2.263546 1.106696 2.120907 11 H 3.350082 3.869271 3.549974 2.152306 1.103409 12 H 2.854377 4.045163 4.697862 4.033731 2.839052 13 H 3.593617 4.772063 5.429346 4.753285 3.569868 14 H 2.869431 4.018984 4.673554 4.025919 2.878518 15 H 3.599132 4.728656 5.391198 4.741089 3.614581 6 7 8 9 10 6 N 0.000000 7 H 3.925304 0.000000 8 H 2.139416 4.268654 0.000000 9 H 3.476916 2.668129 2.417832 0.000000 10 H 3.477197 2.668378 4.968115 4.442818 0.000000 11 H 2.139152 4.269210 4.239102 4.967996 2.418700 12 H 1.942062 5.672621 2.966651 4.819837 4.802369 13 H 2.748288 6.432958 3.579908 5.490058 5.460252 14 H 1.977282 5.204915 3.083752 4.826645 4.837948 15 H 2.779897 5.840949 3.702738 5.483664 5.504083 11 12 13 14 15 11 H 0.000000 12 H 2.938583 0.000000 13 H 3.535245 0.806289 0.000000 14 H 3.099763 2.806382 3.422278 0.000000 15 H 3.730710 3.426861 3.948378 0.802670 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2-) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0181052 3.4135610 2.2601505 Leave Link 202 at Sun Jun 8 18:05:45 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.8073741914 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 Sun Jun 8 18:05:46 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= 1175 LenP2D= 6031. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:05:48 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:05:50 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. Leave Link 401 at Sun Jun 8 18:05:51 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.323373501102 DIIS: error= 9.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.323373501102 IErMin= 1 ErrMin= 9.07D-05 ErrMax= 9.07D-05 EMaxC= 1.00D-01 BMatC= 5.09D-07 BMatP= 5.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.45D-05 MaxDP=2.47D-04 OVMax= 4.37D-04 Cycle 2 Pass 1 IDiag 1: E= -250.323374897576 Delta-E= -0.000001396474 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.323374897576 IErMin= 2 ErrMin= 2.00D-05 ErrMax= 2.00D-05 EMaxC= 1.00D-01 BMatC= 1.82D-08 BMatP= 5.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.364D-01 0.104D+01 Coeff: -0.364D-01 0.104D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.09D-05 MaxDP=1.22D-04 DE=-1.40D-06 OVMax= 2.85D-04 Cycle 3 Pass 1 IDiag 1: E= -250.323374826906 Delta-E= 0.000000070670 Rises=F Damp=F DIIS: error= 5.54D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.323374897576 IErMin= 2 ErrMin= 2.00D-05 ErrMax= 5.54D-05 EMaxC= 1.00D-01 BMatC= 9.98D-08 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-01 0.766D+00 0.298D+00 Coeff: -0.639D-01 0.766D+00 0.298D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.10D-06 MaxDP=8.78D-05 DE= 7.07D-08 OVMax= 1.76D-04 Cycle 4 Pass 1 IDiag 1: E= -250.323374935291 Delta-E= -0.000000108385 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.323374935291 IErMin= 4 ErrMin= 5.06D-06 ErrMax= 5.06D-06 EMaxC= 1.00D-01 BMatC= 1.03D-09 BMatP= 1.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-01 0.256D+00 0.138D+00 0.631D+00 Coeff: -0.244D-01 0.256D+00 0.138D+00 0.631D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=1.52D-05 DE=-1.08D-07 OVMax= 3.24D-05 Cycle 5 Pass 1 IDiag 1: E= -250.323374936841 Delta-E= -0.000000001550 Rises=F Damp=F DIIS: error= 1.83D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.323374936841 IErMin= 5 ErrMin= 1.83D-06 ErrMax= 1.83D-06 EMaxC= 1.00D-01 BMatC= 2.19D-10 BMatP= 1.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.423D-02 0.170D-01 0.343D+00 0.638D+00 Coeff: -0.191D-02 0.423D-02 0.170D-01 0.343D+00 0.638D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=8.85D-07 MaxDP=1.12D-05 DE=-1.55D-09 OVMax= 3.13D-05 Cycle 6 Pass 1 IDiag 1: E= -250.323374937327 Delta-E= -0.000000000486 Rises=F Damp=F DIIS: error= 9.38D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.323374937327 IErMin= 6 ErrMin= 9.38D-07 ErrMax= 9.38D-07 EMaxC= 1.00D-01 BMatC= 4.92D-11 BMatP= 2.19D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D-02-0.378D-01-0.216D-01 0.102D-01 0.322D+00 0.724D+00 Coeff: 0.295D-02-0.378D-01-0.216D-01 0.102D-01 0.322D+00 0.724D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.28D-07 MaxDP=3.14D-06 DE=-4.86D-10 OVMax= 1.41D-05 Cycle 7 Pass 1 IDiag 1: E= -250.323374937433 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.323374937433 IErMin= 7 ErrMin= 2.96D-07 ErrMax= 2.96D-07 EMaxC= 1.00D-01 BMatC= 6.28D-12 BMatP= 4.92D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-02-0.189D-01-0.144D-01-0.571D-01 0.104D+00 0.305D+00 Coeff-Com: 0.680D+00 Coeff: 0.176D-02-0.189D-01-0.144D-01-0.571D-01 0.104D+00 0.305D+00 Coeff: 0.680D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=1.71D-06 DE=-1.06D-10 OVMax= 7.41D-06 Cycle 8 Pass 1 IDiag 1: E= -250.323374937454 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 1.95D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.323374937454 IErMin= 8 ErrMin= 1.95D-07 ErrMax= 1.95D-07 EMaxC= 1.00D-01 BMatC= 2.15D-12 BMatP= 6.28D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.129D-04 0.173D-02-0.492D-03-0.346D-01-0.201D-01-0.126D+00 Coeff-Com: 0.329D+00 0.851D+00 Coeff: -0.129D-04 0.173D-02-0.492D-03-0.346D-01-0.201D-01-0.126D+00 Coeff: 0.329D+00 0.851D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=8.90D-07 DE=-2.08D-11 OVMax= 4.35D-06 Cycle 9 Pass 1 IDiag 1: E= -250.323374937458 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.82D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.323374937458 IErMin= 9 ErrMin= 1.82D-08 ErrMax= 1.82D-08 EMaxC= 1.00D-01 BMatC= 5.65D-14 BMatP= 2.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.180D-02 0.610D-03-0.922D-02-0.109D-01-0.729D-01 Coeff-Com: 0.928D-01 0.318D+00 0.680D+00 Coeff: -0.108D-03 0.180D-02 0.610D-03-0.922D-02-0.109D-01-0.729D-01 Coeff: 0.928D-01 0.318D+00 0.680D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.21D-07 DE=-3.64D-12 OVMax= 4.66D-07 Cycle 10 Pass 1 IDiag 1: E= -250.323374937458 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 7.98D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -250.323374937458 IErMin=10 ErrMin= 7.98D-09 ErrMax= 7.98D-09 EMaxC= 1.00D-01 BMatC= 1.22D-14 BMatP= 5.65D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.573D-04 0.768D-03 0.369D-03-0.652D-03-0.346D-02-0.227D-01 Coeff-Com: 0.775D-02 0.515D-01 0.366D+00 0.600D+00 Coeff: -0.573D-04 0.768D-03 0.369D-03-0.652D-03-0.346D-02-0.227D-01 Coeff: 0.775D-02 0.515D-01 0.366D+00 0.600D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.39D-09 MaxDP=3.19D-08 DE= 1.71D-13 OVMax= 1.21D-07 SCF Done: E(RB+HF-LYP) = -250.323374937 A.U. after 10 cycles Convg = 0.4392D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487830042572D+02 PE=-1.048398600144D+03 EE= 3.244848467582D+02 Leave Link 502 at Sun Jun 8 18:06:07 2008, MaxMem= 62914560 cpu: 28.3 (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= 1175 LenP2D= 6031. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 8 18:06:08 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 Sun Jun 8 18:06:09 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 Sun Jun 8 18:06:15 2008, MaxMem= 62914560 cpu: 8.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-5.89158015D+00-5.06445123D-01 2.85969697D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077063 -0.000108384 0.000194790 2 6 -0.000047618 -0.000010868 -0.000077163 3 6 0.000096805 0.000032694 -0.000017520 4 6 -0.000092027 -0.000032833 0.000072341 5 6 0.000058592 0.000041697 0.000121422 6 7 0.000077667 0.000043138 -0.000345951 7 1 -0.000013425 0.000005211 -0.000013486 8 1 0.000056510 0.000060643 -0.000075386 9 1 0.000012939 0.000019416 0.000038011 10 1 -0.000006079 -0.000025326 -0.000016712 11 1 -0.000032459 -0.000047551 -0.000048941 12 1 0.000042424 0.000352528 0.000348699 13 1 -0.000026050 -0.000246764 -0.000243341 14 1 -0.000195553 -0.000254560 0.000243638 15 1 0.000145336 0.000170960 -0.000180400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352528 RMS 0.000139231 Leave Link 716 at Sun Jun 8 18:06:16 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087601 RMS 0.000027631 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 1 2 3 4 5 6 7 8 9 Trust test= 1.44D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00037 0.00229 0.00641 0.01003 0.01075 Eigenvalues --- 0.01219 0.01451 0.01575 0.01881 0.02605 Eigenvalues --- 0.02963 0.03291 0.03517 0.05081 0.05359 Eigenvalues --- 0.05963 0.07177 0.10177 0.11650 0.14474 Eigenvalues --- 0.14797 0.15870 0.17549 0.19852 0.21682 Eigenvalues --- 0.21866 0.30308 0.30739 0.31193 0.31618 Eigenvalues --- 0.31783 0.32710 0.32952 0.33149 0.33328 Eigenvalues --- 0.34710 0.39506 0.45643 0.489921000.00000 Eigenvalues --- 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=-2.96381605D-07. Quartic linear search produced a step of 0.77398. Iteration 1 RMS(Cart)= 0.00164359 RMS(Int)= 0.00001628 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61333 -0.00001 0.00002 -0.00004 -0.00002 2.61330 R2 2.72378 0.00007 0.00012 0.00017 0.00029 2.72407 R3 2.08499 0.00000 -0.00004 -0.00001 -0.00004 2.08494 R4 5.39399 0.00002 -0.00407 -0.00032 -0.00439 5.38960 R5 2.85722 0.00003 -0.00009 0.00003 -0.00006 2.85716 R6 2.09134 -0.00001 0.00004 -0.00003 0.00001 2.09135 R7 2.85802 -0.00009 0.00037 -0.00015 0.00022 2.85824 R8 2.11680 -0.00002 0.00006 -0.00002 0.00004 2.11685 R9 2.61317 0.00001 0.00001 0.00000 0.00001 2.61318 R10 2.09135 -0.00002 -0.00004 -0.00003 -0.00007 2.09128 R11 2.72383 0.00005 -0.00041 0.00011 -0.00029 2.72353 R12 2.08514 -0.00003 0.00004 -0.00004 0.00000 2.08514 R13 5.43961 0.00001 -0.00226 -0.00063 -0.00288 5.43673 R14 3.66997 -0.00004 -0.00061 -0.00056 -0.00117 3.66880 R15 3.73652 -0.00001 -0.00050 -0.00009 -0.00059 3.73593 R16 1.52366 0.00004 0.00004 0.00011 0.00015 1.52381 R17 1.51683 0.00005 0.00004 0.00009 0.00014 1.51697 A1 2.20995 0.00001 -0.00011 0.00004 -0.00007 2.20988 A2 2.08542 0.00007 0.00003 0.00027 0.00030 2.08572 A3 1.98575 -0.00008 0.00007 -0.00033 -0.00026 1.98548 A4 1.48117 -0.00007 -0.00118 -0.00037 -0.00154 1.47963 A5 2.17496 -0.00002 0.00017 -0.00004 0.00013 2.17509 A6 2.03101 0.00005 -0.00014 0.00020 0.00005 2.03107 A7 2.07358 -0.00003 0.00000 -0.00015 -0.00015 2.07343 A8 1.87636 0.00003 -0.00016 0.00006 -0.00010 1.87626 A9 1.96424 -0.00002 -0.00017 -0.00003 -0.00021 1.96404 A10 1.96409 0.00000 -0.00016 0.00003 -0.00013 1.96396 A11 2.17475 0.00001 -0.00008 0.00002 -0.00006 2.17469 A12 2.07305 0.00000 0.00006 0.00002 0.00008 2.07313 A13 2.03169 -0.00001 0.00001 -0.00003 -0.00002 2.03167 A14 2.21004 0.00000 0.00017 0.00002 0.00018 2.21022 A15 2.08566 0.00005 -0.00017 0.00017 0.00000 2.08567 A16 1.98523 -0.00005 0.00003 -0.00019 -0.00016 1.98508 A17 1.58735 -0.00004 -0.00061 -0.00034 -0.00094 1.58641 A18 1.91879 -0.00003 0.00002 -0.00007 -0.00005 1.91874 A19 1.97590 0.00002 0.00043 -0.00004 0.00039 1.97629 A20 1.97678 0.00003 0.00192 0.00038 0.00230 1.97909 A21 1.59613 0.00000 0.00070 0.00011 0.00081 1.59694 A22 2.67773 0.00002 -0.00115 0.00012 -0.00103 2.67670 A23 3.12683 -0.00003 0.00022 -0.00019 0.00004 3.12687 A24 2.67887 0.00002 -0.00040 0.00010 -0.00030 2.67857 A25 3.12772 -0.00003 0.00005 -0.00029 -0.00023 3.12749 A26 2.62624 -0.00001 -0.00063 -0.00019 -0.00081 2.62543 A27 2.64007 0.00000 -0.00057 -0.00018 -0.00076 2.63932 D1 0.04456 -0.00002 -0.00013 -0.00019 -0.00032 0.04424 D2 3.09326 -0.00001 0.00015 -0.00013 0.00002 3.09328 D3 -3.02353 0.00001 0.00007 0.00026 0.00034 -3.02319 D4 0.02518 0.00001 0.00035 0.00033 0.00068 0.02585 D5 -1.94001 0.00000 -0.00198 -0.00005 -0.00202 -1.94203 D6 0.71265 -0.00002 -0.00179 -0.00011 -0.00190 0.71075 D7 -0.05216 0.00002 0.00034 0.00056 0.00090 -0.05126 D8 2.19033 -0.00001 -0.00047 -0.00004 -0.00052 2.18981 D9 3.01952 0.00000 0.00015 0.00014 0.00030 3.01981 D10 -1.02117 -0.00003 -0.00066 -0.00046 -0.00112 -1.02230 D11 0.69397 0.00002 -0.00074 -0.00026 -0.00099 0.69298 D12 -0.02421 0.00000 -0.00015 -0.00029 -0.00044 -0.02465 D13 -2.19669 0.00000 0.00029 -0.00035 -0.00006 -2.19675 D14 -3.07082 -0.00001 -0.00042 -0.00038 -0.00079 -3.07161 D15 1.03989 -0.00001 0.00001 -0.00043 -0.00042 1.03947 D16 0.02360 0.00001 0.00017 0.00039 0.00056 0.02416 D17 3.06945 0.00001 0.00005 0.00050 0.00056 3.07001 D18 2.19617 0.00000 -0.00027 0.00041 0.00014 2.19631 D19 -1.04116 0.00000 -0.00039 0.00052 0.00013 -1.04103 D20 -0.04324 0.00000 0.00006 -0.00002 0.00004 -0.04320 D21 3.02152 -0.00001 0.00049 0.00005 0.00054 3.02205 D22 -3.09115 -0.00001 0.00017 -0.00013 0.00003 -3.09111 D23 -0.02639 -0.00001 0.00060 -0.00006 0.00053 -0.02586 D24 -1.90063 0.00001 -0.00070 -0.00015 -0.00085 -1.90147 D25 0.87247 0.00001 -0.00059 -0.00032 -0.00090 0.87157 D26 0.05152 -0.00001 -0.00030 -0.00045 -0.00076 0.05077 D27 2.30553 -0.00001 -0.00164 -0.00017 -0.00181 2.30372 D28 -3.01702 -0.00001 -0.00070 -0.00053 -0.00124 -3.01825 D29 -0.76301 -0.00001 -0.00204 -0.00025 -0.00229 -0.76530 D30 0.89279 0.00001 -0.00056 -0.00021 -0.00077 0.89201 D31 1.05317 0.00000 0.00747 0.00187 0.00934 1.06251 D32 -0.98436 0.00001 0.00763 0.00213 0.00976 -0.97460 D33 1.22784 0.00001 0.00434 0.00159 0.00593 1.23377 D34 -0.81836 0.00000 0.00628 0.00152 0.00780 -0.81056 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.008130 0.001800 NO RMS Displacement 0.001643 0.001200 NO Predicted change in Energy=-2.464699D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:06:18 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 0.606030 -0.411382 -0.635762 2 6 0 0.271747 -0.417929 0.706112 3 6 0 1.162808 0.092326 1.815900 4 6 0 2.455579 0.557788 1.183615 5 6 0 2.719677 0.532388 -0.173530 6 7 0 1.855190 0.023918 -1.208552 7 1 0 1.328261 -0.671060 2.618823 8 1 0 -0.150279 -0.699691 -1.385531 9 1 0 -0.755782 -0.744941 0.955154 10 1 0 3.221395 1.033782 1.825212 11 1 0 3.644823 0.996580 -0.555815 12 1 0 1.658663 1.235340 -2.712893 13 1 0 1.588720 1.737792 -3.339693 14 1 0 2.706315 -1.343856 -2.354497 15 1 0 3.043806 -1.897673 -2.827555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382901 0.000000 3 C 2.564054 1.511945 0.000000 4 C 2.769522 2.439089 1.512513 0.000000 5 C 2.360479 2.769338 2.564240 1.382837 0.000000 6 N 1.441518 2.523581 3.103447 2.523480 1.441232 7 H 3.343856 2.199718 1.120187 2.200166 3.343884 8 H 1.103304 2.152317 3.549740 3.869401 3.350166 9 H 2.120568 1.106695 2.263379 3.473058 3.870957 10 H 3.871050 3.472790 2.263671 1.106658 2.120870 11 H 3.350076 3.869230 3.550086 2.152315 1.103409 12 H 2.852052 4.043072 4.697055 4.034468 2.840467 13 H 3.591082 4.769706 5.428545 4.754385 3.571645 14 H 2.869626 4.018929 4.673034 4.024594 2.876992 15 H 3.599412 4.728716 5.390726 4.739703 3.613046 6 7 8 9 10 6 N 0.000000 7 H 3.925487 0.000000 8 H 2.139355 4.268694 0.000000 9 H 3.477060 2.667675 2.418158 0.000000 10 H 3.477077 2.668381 4.968097 4.442836 0.000000 11 H 2.138907 4.269169 4.238934 4.968022 2.418670 12 H 1.941444 5.671924 2.962854 4.817222 4.803869 13 H 2.747750 6.432287 3.575499 5.486927 5.462372 14 H 1.976969 5.204382 3.084473 4.826863 4.836159 15 H 2.779656 5.840437 3.703616 5.484027 5.502109 11 12 13 14 15 11 H 0.000000 12 H 2.941908 0.000000 13 H 3.539341 0.806368 0.000000 14 H 3.097369 2.806826 3.422891 0.000000 15 H 3.728099 3.427467 3.949198 0.802743 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2-) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0180745 3.4138217 2.2603384 Leave Link 202 at Sun Jun 8 18:06:20 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.8105190694 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 Sun Jun 8 18:06:21 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= 1175 LenP2D= 6031. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:06:23 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:06:24 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. Leave Link 401 at Sun Jun 8 18:06:25 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.323374099378 DIIS: error= 7.86D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.323374099378 IErMin= 1 ErrMin= 7.86D-05 ErrMax= 7.86D-05 EMaxC= 1.00D-01 BMatC= 4.15D-07 BMatP= 4.15D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=2.40D-04 OVMax= 4.31D-04 Cycle 2 Pass 1 IDiag 1: E= -250.323375268661 Delta-E= -0.000001169283 Rises=F Damp=F DIIS: error= 1.24D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.323375268661 IErMin= 2 ErrMin= 1.24D-05 ErrMax= 1.24D-05 EMaxC= 1.00D-01 BMatC= 9.70D-09 BMatP= 4.15D-07 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= 0.089 Goal= None Shift= 0.000 RMSDP=8.69D-06 MaxDP=6.66D-05 DE=-1.17D-06 OVMax= 1.97D-04 Cycle 3 Pass 1 IDiag 1: E= -250.323375247946 Delta-E= 0.000000020715 Rises=F Damp=F DIIS: error= 3.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.323375268661 IErMin= 2 ErrMin= 1.24D-05 ErrMax= 3.60D-05 EMaxC= 1.00D-01 BMatC= 3.99D-08 BMatP= 9.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.635D-01 0.761D+00 0.303D+00 Coeff: -0.635D-01 0.761D+00 0.303D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.88D-06 MaxDP=5.35D-05 DE= 2.07D-08 OVMax= 1.25D-04 Cycle 4 Pass 1 IDiag 1: E= -250.323375293158 Delta-E= -0.000000045212 Rises=F Damp=F DIIS: error= 4.52D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.323375293158 IErMin= 4 ErrMin= 4.52D-06 ErrMax= 4.52D-06 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 9.70D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-01 0.276D+00 0.164D+00 0.585D+00 Coeff: -0.260D-01 0.276D+00 0.164D+00 0.585D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=9.92D-06 DE=-4.52D-08 OVMax= 2.21D-05 Cycle 5 Pass 1 IDiag 1: E= -250.323375294395 Delta-E= -0.000000001237 Rises=F Damp=F DIIS: error= 1.20D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.323375294395 IErMin= 5 ErrMin= 1.20D-06 ErrMax= 1.20D-06 EMaxC= 1.00D-01 BMatC= 1.65D-10 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-02 0.280D-02 0.291D-01 0.319D+00 0.651D+00 Coeff: -0.176D-02 0.280D-02 0.291D-01 0.319D+00 0.651D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=6.39D-07 MaxDP=5.52D-06 DE=-1.24D-09 OVMax= 2.06D-05 Cycle 6 Pass 1 IDiag 1: E= -250.323375294704 Delta-E= -0.000000000309 Rises=F Damp=F DIIS: error= 4.24D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.323375294704 IErMin= 6 ErrMin= 4.24D-07 ErrMax= 4.24D-07 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 1.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-02-0.290D-01-0.139D-01 0.534D-02 0.188D+00 0.848D+00 Coeff: 0.227D-02-0.290D-01-0.139D-01 0.534D-02 0.188D+00 0.848D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=2.38D-06 DE=-3.09D-10 OVMax= 1.03D-05 Cycle 7 Pass 1 IDiag 1: E= -250.323375294747 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.323375294747 IErMin= 7 ErrMin= 2.41D-07 ErrMax= 2.41D-07 EMaxC= 1.00D-01 BMatC= 2.65D-12 BMatP= 1.15D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D-02-0.124D-01-0.934D-02-0.332D-01 0.370D-01 0.380D+00 Coeff-Com: 0.636D+00 Coeff: 0.115D-02-0.124D-01-0.934D-02-0.332D-01 0.370D-01 0.380D+00 Coeff: 0.636D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.32D-07 MaxDP=1.13D-06 DE=-4.24D-11 OVMax= 4.82D-06 Cycle 8 Pass 1 IDiag 1: E= -250.323375294756 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.323375294756 IErMin= 8 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 1.45D-12 BMatP= 2.65D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.754D-04 0.226D-02-0.138D-02-0.242D-01-0.395D-01-0.141D+00 Coeff-Com: 0.400D+00 0.804D+00 Coeff: -0.754D-04 0.226D-02-0.138D-02-0.242D-01-0.395D-01-0.141D+00 Coeff: 0.400D+00 0.804D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.62D-08 MaxDP=7.06D-07 DE=-9.78D-12 OVMax= 3.31D-06 Cycle 9 Pass 1 IDiag 1: E= -250.323375294757 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.28D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.323375294757 IErMin= 9 ErrMin= 1.28D-08 ErrMax= 1.28D-08 EMaxC= 1.00D-01 BMatC= 2.44D-14 BMatP= 1.45D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.930D-04 0.147D-02 0.132D-03-0.359D-02-0.112D-01-0.725D-01 Coeff-Com: 0.935D-01 0.210D+00 0.782D+00 Coeff: -0.930D-04 0.147D-02 0.132D-03-0.359D-02-0.112D-01-0.725D-01 Coeff: 0.935D-01 0.210D+00 0.782D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.02D-07 DE=-7.39D-13 OVMax= 4.36D-07 Cycle 10 Pass 1 IDiag 1: E= -250.323375294760 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 9.18D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.323375294760 IErMin=10 ErrMin= 9.18D-09 ErrMax= 9.18D-09 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 2.44D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.472D-04 0.616D-03 0.202D-03 0.525D-03-0.232D-02-0.248D-01 Coeff-Com: 0.691D-02 0.151D-01 0.473D+00 0.531D+00 Coeff: -0.472D-04 0.616D-03 0.202D-03 0.525D-03-0.232D-02-0.248D-01 Coeff: 0.691D-02 0.151D-01 0.473D+00 0.531D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.71D-09 MaxDP=2.78D-08 DE=-3.07D-12 OVMax= 1.05D-07 SCF Done: E(RB+HF-LYP) = -250.323375295 A.U. after 10 cycles Convg = 0.3712D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487830558718D+02 PE=-1.048404535711D+03 EE= 3.244875854755D+02 Leave Link 502 at Sun Jun 8 18:06:41 2008, MaxMem= 62914560 cpu: 28.2 (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= 1175 LenP2D= 6031. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 8 18:06:42 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 Sun Jun 8 18:06:44 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 Sun Jun 8 18:06:49 2008, MaxMem= 62914560 cpu: 8.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-5.89180998D+00-5.07932194D-01 2.87185549D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043771 -0.000063010 0.000154400 2 6 -0.000058183 -0.000017925 -0.000067202 3 6 0.000119278 0.000023659 -0.000036781 4 6 -0.000114925 -0.000039914 0.000056022 5 6 0.000102045 0.000069802 0.000135779 6 7 0.000008946 -0.000020759 -0.000327862 7 1 -0.000015716 0.000013187 -0.000009957 8 1 0.000039138 0.000041387 -0.000055409 9 1 0.000015083 0.000017550 0.000031232 10 1 0.000000166 -0.000023771 -0.000002743 11 1 -0.000030634 -0.000034041 -0.000035988 12 1 0.000085083 0.000374969 0.000349159 13 1 -0.000047305 -0.000255899 -0.000245417 14 1 -0.000208293 -0.000266116 0.000218690 15 1 0.000149088 0.000180880 -0.000163922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374969 RMS 0.000138853 Leave Link 716 at Sun Jun 8 18:06:51 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103924 RMS 0.000024739 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 1 2 3 4 5 6 7 8 9 10 Trust test= 1.45D+00 RLast= 1.86D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00031 0.00228 0.00577 0.01048 0.01183 Eigenvalues --- 0.01213 0.01406 0.01576 0.01877 0.02549 Eigenvalues --- 0.03006 0.03244 0.03528 0.05116 0.05341 Eigenvalues --- 0.06059 0.07075 0.10137 0.11581 0.14142 Eigenvalues --- 0.14641 0.14800 0.15934 0.19859 0.21197 Eigenvalues --- 0.21774 0.30226 0.30521 0.31073 0.31615 Eigenvalues --- 0.31761 0.32800 0.32919 0.33005 0.33323 Eigenvalues --- 0.34014 0.35710 0.45374 0.491511000.00000 Eigenvalues --- 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=-2.43358447D-07. Quartic linear search produced a step of 0.81670. Iteration 1 RMS(Cart)= 0.00133461 RMS(Int)= 0.00002845 Iteration 2 RMS(Cart)= 0.00000438 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61330 -0.00002 -0.00002 -0.00005 -0.00007 2.61324 R2 2.72407 0.00004 0.00024 0.00010 0.00034 2.72441 R3 2.08494 0.00000 -0.00004 0.00001 -0.00003 2.08492 R4 5.38960 0.00002 -0.00359 0.00039 -0.00320 5.38640 R5 2.85716 0.00002 -0.00005 0.00007 0.00002 2.85718 R6 2.09135 -0.00001 0.00001 -0.00004 -0.00003 2.09132 R7 2.85824 -0.00010 0.00018 -0.00032 -0.00014 2.85810 R8 2.11685 -0.00002 0.00004 -0.00005 -0.00001 2.11683 R9 2.61318 0.00000 0.00001 0.00000 0.00001 2.61319 R10 2.09128 -0.00001 -0.00006 -0.00001 -0.00007 2.09121 R11 2.72353 0.00008 -0.00024 0.00030 0.00006 2.72359 R12 2.08514 -0.00003 0.00000 -0.00006 -0.00006 2.08508 R13 5.43673 0.00002 -0.00236 -0.00007 -0.00243 5.43430 R14 3.66880 -0.00003 -0.00095 -0.00031 -0.00126 3.66754 R15 3.73593 -0.00002 -0.00048 0.00001 -0.00047 3.73546 R16 1.52381 0.00003 0.00012 0.00009 0.00021 1.52403 R17 1.51697 0.00003 0.00011 0.00008 0.00019 1.51716 A1 2.20988 0.00001 -0.00006 0.00009 0.00003 2.20991 A2 2.08572 0.00005 0.00024 0.00022 0.00046 2.08618 A3 1.98548 -0.00006 -0.00022 -0.00032 -0.00054 1.98494 A4 1.47963 -0.00004 -0.00126 -0.00017 -0.00143 1.47820 A5 2.17509 -0.00002 0.00010 -0.00012 -0.00002 2.17507 A6 2.03107 0.00005 0.00004 0.00024 0.00029 2.03135 A7 2.07343 -0.00002 -0.00013 -0.00012 -0.00024 2.07318 A8 1.87626 0.00003 -0.00008 0.00014 0.00006 1.87632 A9 1.96404 -0.00001 -0.00017 0.00008 -0.00009 1.96394 A10 1.96396 -0.00001 -0.00011 0.00012 0.00001 1.96397 A11 2.17469 0.00001 -0.00005 0.00005 0.00000 2.17469 A12 2.07313 -0.00001 0.00006 -0.00001 0.00006 2.07319 A13 2.03167 -0.00001 -0.00001 -0.00003 -0.00004 2.03163 A14 2.21022 -0.00002 0.00015 -0.00007 0.00008 2.21030 A15 2.08567 0.00005 0.00000 0.00023 0.00023 2.08590 A16 1.98508 -0.00003 -0.00013 -0.00016 -0.00029 1.98478 A17 1.58641 -0.00003 -0.00077 -0.00012 -0.00089 1.58551 A18 1.91874 -0.00002 -0.00004 -0.00007 -0.00012 1.91862 A19 1.97629 0.00002 0.00032 -0.00006 0.00025 1.97654 A20 1.97909 0.00001 0.00188 -0.00005 0.00184 1.98093 A21 1.59694 0.00001 0.00066 0.00004 0.00070 1.59764 A22 2.67670 0.00001 -0.00084 -0.00011 -0.00095 2.67575 A23 3.12687 -0.00001 0.00003 0.00021 0.00024 3.12711 A24 2.67857 0.00001 -0.00024 -0.00004 -0.00028 2.67828 A25 3.12749 -0.00003 -0.00019 -0.00008 -0.00027 3.12722 A26 2.62543 0.00000 -0.00066 -0.00008 -0.00074 2.62469 A27 2.63932 0.00000 -0.00062 -0.00004 -0.00066 2.63866 D1 0.04424 -0.00001 -0.00026 -0.00018 -0.00044 0.04380 D2 3.09328 -0.00001 0.00002 -0.00019 -0.00017 3.09311 D3 -3.02319 0.00000 0.00027 0.00019 0.00046 -3.02273 D4 0.02585 0.00001 0.00055 0.00017 0.00072 0.02658 D5 -1.94203 0.00000 -0.00165 -0.00009 -0.00174 -1.94377 D6 0.71075 -0.00002 -0.00155 -0.00022 -0.00177 0.70898 D7 -0.05126 0.00001 0.00073 0.00032 0.00105 -0.05021 D8 2.18981 -0.00001 -0.00042 -0.00004 -0.00046 2.18935 D9 3.01981 0.00000 0.00024 0.00000 0.00024 3.02005 D10 -1.02230 -0.00002 -0.00092 -0.00036 -0.00128 -1.02358 D11 0.69298 0.00002 -0.00081 -0.00002 -0.00082 0.69216 D12 -0.02465 0.00000 -0.00036 -0.00009 -0.00045 -0.02510 D13 -2.19675 0.00000 -0.00005 -0.00040 -0.00044 -2.19719 D14 -3.07161 0.00000 -0.00065 -0.00010 -0.00075 -3.07236 D15 1.03947 -0.00001 -0.00034 -0.00040 -0.00074 1.03873 D16 0.02416 0.00000 0.00046 0.00020 0.00065 0.02481 D17 3.07001 0.00000 0.00046 0.00043 0.00088 3.07089 D18 2.19631 0.00001 0.00011 0.00047 0.00058 2.19689 D19 -1.04103 0.00001 0.00011 0.00071 0.00082 -1.04021 D20 -0.04320 0.00000 0.00003 -0.00004 -0.00001 -0.04321 D21 3.02205 0.00000 0.00044 -0.00012 0.00032 3.02237 D22 -3.09111 0.00000 0.00003 -0.00027 -0.00024 -3.09135 D23 -0.02586 -0.00001 0.00043 -0.00034 0.00009 -0.02576 D24 -1.90147 0.00000 -0.00069 -0.00005 -0.00075 -1.90222 D25 0.87157 0.00000 -0.00074 -0.00039 -0.00113 0.87044 D26 0.05077 -0.00001 -0.00062 -0.00022 -0.00084 0.04993 D27 2.30372 0.00000 -0.00148 0.00015 -0.00132 2.30240 D28 -3.01825 -0.00001 -0.00101 -0.00016 -0.00117 -3.01942 D29 -0.76530 0.00000 -0.00187 0.00021 -0.00165 -0.76695 D30 0.89201 0.00000 -0.00063 0.00010 -0.00054 0.89148 D31 1.06251 0.00000 0.00763 0.00207 0.00970 1.07221 D32 -0.97460 0.00001 0.00797 0.00227 0.01024 -0.96437 D33 1.23377 0.00001 0.00484 0.00174 0.00658 1.24035 D34 -0.81056 -0.00001 0.00637 0.00136 0.00772 -0.80284 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006495 0.001800 NO RMS Displacement 0.001339 0.001200 NO Predicted change in Energy=-2.125369D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:06:52 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 0.606174 -0.410905 -0.636076 2 6 0 0.271648 -0.417293 0.705702 3 6 0 1.162693 0.092733 1.815623 4 6 0 2.455936 0.557156 1.183715 5 6 0 2.720246 0.531879 -0.173396 6 7 0 1.855536 0.024489 -1.208804 7 1 0 1.327339 -0.670574 2.618777 8 1 0 -0.149870 -0.698500 -1.386366 9 1 0 -0.755871 -0.744165 0.954890 10 1 0 3.222181 1.032067 1.825539 11 1 0 3.645941 0.994978 -0.555590 12 1 0 1.656509 1.234794 -2.712856 13 1 0 1.585283 1.736958 -3.339887 14 1 0 2.707666 -1.343196 -2.353679 15 1 0 3.045542 -1.897039 -2.826604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382865 0.000000 3 C 2.564018 1.511956 0.000000 4 C 2.769549 2.439090 1.512439 0.000000 5 C 2.360554 2.769362 2.564179 1.382841 0.000000 6 N 1.441697 2.523728 3.103521 2.523561 1.441262 7 H 3.343886 2.199657 1.120180 2.200104 3.343997 8 H 1.103290 2.152557 3.549874 3.869394 3.350029 9 H 2.120708 1.106679 2.263217 3.472968 3.871009 10 H 3.871073 3.472797 2.263612 1.106621 2.120818 11 H 3.350100 3.869265 3.550101 2.152436 1.103379 12 H 2.850358 4.041505 4.696304 4.035039 2.841563 13 H 3.589229 4.767937 5.427830 4.755307 3.573097 14 H 2.869773 4.018867 4.672463 4.023414 2.875709 15 H 3.599656 4.728775 5.390230 4.738498 3.611782 6 7 8 9 10 6 N 0.000000 7 H 3.925873 0.000000 8 H 2.139135 4.268969 0.000000 9 H 3.477333 2.667152 2.418843 0.000000 10 H 3.477092 2.668079 4.968091 4.442739 0.000000 11 H 2.138711 4.269261 4.238660 4.968110 2.418827 12 H 1.940779 5.671427 2.959765 4.815414 4.805149 13 H 2.747199 6.431829 3.571899 5.484714 5.464241 14 H 1.976722 5.204137 3.084938 4.827169 4.834508 15 H 2.779507 5.840258 3.704246 5.484483 5.500299 11 12 13 14 15 11 H 0.000000 12 H 2.944341 0.000000 13 H 3.542478 0.806480 0.000000 14 H 3.095245 2.807128 3.423404 0.000000 15 H 3.725821 3.427933 3.949905 0.802845 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2-) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0179591 3.4140320 2.2604541 Leave Link 202 at Sun Jun 8 18:06:54 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.8116416522 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 Sun Jun 8 18:06:55 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= 1175 LenP2D= 6031. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:06:57 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:06:58 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. Leave Link 401 at Sun Jun 8 18:07:00 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.323374669081 DIIS: error= 6.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.323374669081 IErMin= 1 ErrMin= 6.35D-05 ErrMax= 6.35D-05 EMaxC= 1.00D-01 BMatC= 3.18D-07 BMatP= 3.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.15D-05 MaxDP=2.19D-04 OVMax= 3.86D-04 Cycle 2 Pass 1 IDiag 1: E= -250.323375568834 Delta-E= -0.000000899752 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.323375568834 IErMin= 2 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 5.84D-09 BMatP= 3.18D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.715D-01 0.107D+01 Coeff: -0.715D-01 0.107D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=6.29D-06 MaxDP=4.47D-05 DE=-9.00D-07 OVMax= 7.15D-05 Cycle 3 Pass 1 IDiag 1: E= -250.323375577560 Delta-E= -0.000000008727 Rises=F Damp=F DIIS: error= 7.76D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.323375577560 IErMin= 3 ErrMin= 7.76D-06 ErrMax= 7.76D-06 EMaxC= 1.00D-01 BMatC= 5.87D-09 BMatP= 5.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.490D-01 0.585D+00 0.464D+00 Coeff: -0.490D-01 0.585D+00 0.464D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=2.89D-05 DE=-8.73D-09 OVMax= 4.80D-05 Cycle 4 Pass 1 IDiag 1: E= -250.323375584374 Delta-E= -0.000000006813 Rises=F Damp=F DIIS: error= 2.93D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.323375584374 IErMin= 4 ErrMin= 2.93D-06 ErrMax= 2.93D-06 EMaxC= 1.00D-01 BMatC= 4.99D-10 BMatP= 5.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-01 0.194D+00 0.247D+00 0.579D+00 Coeff: -0.188D-01 0.194D+00 0.247D+00 0.579D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.50D-07 MaxDP=7.98D-06 DE=-6.81D-09 OVMax= 1.76D-05 Cycle 5 Pass 1 IDiag 1: E= -250.323375584638 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 2.95D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.323375584638 IErMin= 4 ErrMin= 2.93D-06 ErrMax= 2.95D-06 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 4.99D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-02 0.363D-01 0.110D+00 0.447D+00 0.411D+00 Coeff: -0.469D-02 0.363D-01 0.110D+00 0.447D+00 0.411D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.55D-07 MaxDP=4.83D-06 DE=-2.64D-10 OVMax= 1.13D-05 Cycle 6 Pass 1 IDiag 1: E= -250.323375584960 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 7.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.323375584960 IErMin= 6 ErrMin= 7.01D-07 ErrMax= 7.01D-07 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 2.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-03-0.276D-02 0.318D-01 0.158D+00 0.251D+00 0.563D+00 Coeff: -0.486D-03-0.276D-02 0.318D-01 0.158D+00 0.251D+00 0.563D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.31D-07 MaxDP=1.59D-06 DE=-3.22D-10 OVMax= 2.76D-06 Cycle 7 Pass 1 IDiag 1: E= -250.323375584984 Delta-E= -0.000000000024 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.323375584984 IErMin= 7 ErrMin= 1.85D-07 ErrMax= 1.85D-07 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 1.79D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-03-0.849D-02 0.888D-03 0.144D-01 0.930D-01 0.338D+00 Coeff-Com: 0.562D+00 Coeff: 0.561D-03-0.849D-02 0.888D-03 0.144D-01 0.930D-01 0.338D+00 Coeff: 0.562D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.44D-08 MaxDP=3.48D-07 DE=-2.43D-11 OVMax= 9.17D-07 Cycle 8 Pass 1 IDiag 1: E= -250.323375584984 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.77D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -250.323375584984 IErMin= 8 ErrMin= 2.77D-08 ErrMax= 2.77D-08 EMaxC= 1.00D-01 BMatC= 2.93D-14 BMatP= 2.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.118D-03-0.121D-02-0.180D-02-0.899D-02-0.359D-03 0.277D-01 Coeff-Com: 0.104D+00 0.881D+00 Coeff: 0.118D-03-0.121D-02-0.180D-02-0.899D-02-0.359D-03 0.277D-01 Coeff: 0.104D+00 0.881D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.19D-08 MaxDP=1.69D-07 DE= 5.68D-14 OVMax= 7.57D-07 Cycle 9 Pass 1 IDiag 1: E= -250.323375584987 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.15D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.323375584987 IErMin= 9 ErrMin= 1.15D-08 ErrMax= 1.15D-08 EMaxC= 1.00D-01 BMatC= 1.01D-14 BMatP= 2.93D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.228D-05 0.253D-03-0.671D-03-0.475D-02-0.734D-02-0.179D-01 Coeff-Com: -0.215D-01 0.305D+00 0.747D+00 Coeff: -0.228D-05 0.253D-03-0.671D-03-0.475D-02-0.734D-02-0.179D-01 Coeff: -0.215D-01 0.305D+00 0.747D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=8.87D-09 MaxDP=6.37D-08 DE=-2.84D-12 OVMax= 2.93D-07 SCF Done: E(RB+HF-LYP) = -250.323375585 A.U. after 9 cycles Convg = 0.8872D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487830070544D+02 PE=-1.048406552843D+03 EE= 3.244885285519D+02 Leave Link 502 at Sun Jun 8 18:07:14 2008, MaxMem= 62914560 cpu: 25.6 (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= 1175 LenP2D= 6031. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 8 18:07:16 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 Sun Jun 8 18:07:17 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 Sun Jun 8 18:07:22 2008, MaxMem= 62914560 cpu: 8.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-5.89220189D+00-5.09231509D-01 2.89669108D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006273 0.000005479 0.000052106 2 6 -0.000043565 -0.000014069 -0.000028498 3 6 0.000089203 0.000004174 -0.000042397 4 6 -0.000086466 -0.000035772 0.000017740 5 6 0.000094394 0.000070009 0.000100113 6 7 -0.000036152 -0.000077593 -0.000246437 7 1 -0.000013463 0.000014763 -0.000002931 8 1 0.000006698 0.000010693 -0.000015743 9 1 0.000010132 0.000010257 0.000010019 10 1 0.000005935 -0.000017048 0.000013341 11 1 -0.000013403 -0.000015722 -0.000010178 12 1 0.000105837 0.000398935 0.000344268 13 1 -0.000056415 -0.000269432 -0.000240223 14 1 -0.000217029 -0.000283328 0.000189532 15 1 0.000148021 0.000198653 -0.000140711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398935 RMS 0.000132112 Leave Link 716 at Sun Jun 8 18:07:24 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082467 RMS 0.000016676 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 1 2 3 4 5 6 7 8 9 10 11 Trust test= 1.37D+00 RLast= 1.88D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00027 0.00228 0.00541 0.01057 0.01125 Eigenvalues --- 0.01216 0.01498 0.01589 0.01886 0.02509 Eigenvalues --- 0.02979 0.03235 0.03536 0.05095 0.05377 Eigenvalues --- 0.05966 0.07094 0.10055 0.11140 0.12634 Eigenvalues --- 0.14611 0.14847 0.15989 0.19932 0.20812 Eigenvalues --- 0.21805 0.27830 0.30328 0.31123 0.31461 Eigenvalues --- 0.31647 0.32644 0.32929 0.33023 0.33293 Eigenvalues --- 0.33440 0.36139 0.45382 0.493451000.00000 Eigenvalues --- 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=-1.28078389D-07. Quartic linear search produced a step of 0.57764. Iteration 1 RMS(Cart)= 0.00056836 RMS(Int)= 0.00002107 Iteration 2 RMS(Cart)= 0.00000757 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61324 -0.00001 -0.00004 -0.00003 -0.00007 2.61317 R2 2.72441 0.00000 0.00020 -0.00003 0.00016 2.72458 R3 2.08492 0.00000 -0.00002 0.00002 0.00000 2.08492 R4 5.38640 0.00001 -0.00185 0.00079 -0.00106 5.38533 R5 2.85718 0.00001 0.00001 0.00004 0.00005 2.85723 R6 2.09132 -0.00001 -0.00002 -0.00003 -0.00005 2.09127 R7 2.85810 -0.00008 -0.00008 -0.00028 -0.00036 2.85774 R8 2.11683 -0.00002 -0.00001 -0.00005 -0.00006 2.11678 R9 2.61319 -0.00001 0.00000 -0.00001 -0.00001 2.61318 R10 2.09121 0.00001 -0.00004 0.00002 -0.00002 2.09119 R11 2.72359 0.00008 0.00003 0.00030 0.00033 2.72392 R12 2.08508 -0.00001 -0.00003 -0.00004 -0.00007 2.08501 R13 5.43430 0.00003 -0.00140 0.00048 -0.00093 5.43338 R14 3.66754 -0.00001 -0.00073 0.00000 -0.00072 3.66682 R15 3.73546 -0.00002 -0.00027 0.00005 -0.00022 3.73525 R16 1.52403 0.00002 0.00012 0.00004 0.00016 1.52419 R17 1.51716 0.00001 0.00011 0.00001 0.00012 1.51728 A1 2.20991 0.00001 0.00002 0.00007 0.00009 2.21000 A2 2.08618 0.00001 0.00027 0.00004 0.00030 2.08648 A3 1.98494 -0.00001 -0.00031 -0.00011 -0.00042 1.98453 A4 1.47820 0.00000 -0.00083 0.00018 -0.00064 1.47755 A5 2.17507 -0.00002 -0.00001 -0.00012 -0.00013 2.17494 A6 2.03135 0.00002 0.00017 0.00013 0.00029 2.03165 A7 2.07318 -0.00001 -0.00014 -0.00002 -0.00016 2.07302 A8 1.87632 0.00003 0.00003 0.00013 0.00017 1.87649 A9 1.96394 -0.00001 -0.00005 0.00014 0.00009 1.96403 A10 1.96397 -0.00001 0.00001 0.00012 0.00013 1.96410 A11 2.17469 0.00001 0.00000 0.00005 0.00005 2.17474 A12 2.07319 -0.00001 0.00003 -0.00005 -0.00002 2.07318 A13 2.03163 0.00000 -0.00002 0.00001 -0.00001 2.03161 A14 2.21030 -0.00002 0.00005 -0.00011 -0.00006 2.21023 A15 2.08590 0.00003 0.00013 0.00015 0.00028 2.08618 A16 1.98478 -0.00001 -0.00017 -0.00004 -0.00021 1.98458 A17 1.58551 0.00000 -0.00051 0.00011 -0.00040 1.58511 A18 1.91862 0.00000 -0.00007 -0.00002 -0.00009 1.91853 A19 1.97654 0.00001 0.00014 -0.00008 0.00006 1.97660 A20 1.98093 -0.00001 0.00106 -0.00040 0.00066 1.98159 A21 1.59764 0.00001 0.00040 -0.00008 0.00032 1.59795 A22 2.67575 0.00000 -0.00055 -0.00003 -0.00058 2.67516 A23 3.12711 0.00000 0.00014 0.00022 0.00036 3.12747 A24 2.67828 0.00000 -0.00016 -0.00002 -0.00018 2.67810 A25 3.12722 -0.00002 -0.00015 0.00003 -0.00012 3.12710 A26 2.62469 0.00000 -0.00043 0.00010 -0.00032 2.62437 A27 2.63866 0.00000 -0.00038 0.00008 -0.00030 2.63836 D1 0.04380 0.00000 -0.00025 0.00002 -0.00023 0.04357 D2 3.09311 0.00000 -0.00010 -0.00008 -0.00018 3.09293 D3 -3.02273 0.00000 0.00027 0.00003 0.00030 -3.02243 D4 0.02658 0.00000 0.00042 -0.00007 0.00035 0.02693 D5 -1.94377 0.00000 -0.00100 0.00018 -0.00082 -1.94459 D6 0.70898 -0.00001 -0.00102 0.00006 -0.00095 0.70803 D7 -0.05021 0.00000 0.00061 -0.00002 0.00059 -0.04962 D8 2.18935 -0.00001 -0.00027 0.00005 -0.00022 2.18914 D9 3.02005 0.00000 0.00014 -0.00002 0.00011 3.02016 D10 -1.02358 -0.00001 -0.00074 0.00004 -0.00070 -1.02427 D11 0.69216 0.00001 -0.00047 0.00019 -0.00028 0.69189 D12 -0.02510 0.00000 -0.00026 -0.00006 -0.00032 -0.02541 D13 -2.19719 -0.00001 -0.00026 -0.00040 -0.00066 -2.19786 D14 -3.07236 0.00000 -0.00043 0.00004 -0.00039 -3.07275 D15 1.03873 -0.00001 -0.00043 -0.00031 -0.00073 1.03800 D16 0.02481 0.00000 0.00038 0.00011 0.00049 0.02530 D17 3.07089 0.00000 0.00051 0.00023 0.00074 3.07163 D18 2.19689 0.00001 0.00034 0.00047 0.00080 2.19770 D19 -1.04021 0.00001 0.00047 0.00058 0.00105 -1.03916 D20 -0.04321 0.00000 0.00000 -0.00012 -0.00013 -0.04334 D21 3.02237 0.00000 0.00019 -0.00020 -0.00002 3.02235 D22 -3.09135 0.00000 -0.00014 -0.00024 -0.00037 -3.09172 D23 -0.02576 0.00000 0.00005 -0.00032 -0.00026 -0.02603 D24 -1.90222 0.00000 -0.00043 0.00002 -0.00041 -1.90263 D25 0.87044 -0.00001 -0.00065 -0.00020 -0.00085 0.86959 D26 0.04993 0.00000 -0.00048 0.00006 -0.00042 0.04951 D27 2.30240 0.00001 -0.00076 0.00037 -0.00039 2.30201 D28 -3.01942 0.00000 -0.00068 0.00013 -0.00054 -3.01996 D29 -0.76695 0.00001 -0.00096 0.00044 -0.00052 -0.76747 D30 0.89148 -0.00001 -0.00031 0.00015 -0.00017 0.89131 D31 1.07221 0.00000 0.00561 0.00109 0.00669 1.07891 D32 -0.96437 0.00001 0.00591 0.00110 0.00702 -0.95735 D33 1.24035 0.00001 0.00380 0.00102 0.00482 1.24517 D34 -0.80284 -0.00001 0.00446 0.00055 0.00501 -0.79783 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002665 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-1.091908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jun 8 18:07:31 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 0.606213 -0.410814 -0.636199 2 6 0 0.271583 -0.417139 0.705517 3 6 0 1.162709 0.092947 1.815380 4 6 0 2.456053 0.556834 1.183741 5 6 0 2.720508 0.531736 -0.173341 6 7 0 1.855574 0.024760 -1.209010 7 1 0 1.326847 -0.669980 2.618957 8 1 0 -0.149645 -0.698082 -1.386805 9 1 0 -0.755868 -0.743956 0.954944 10 1 0 3.222556 1.031030 1.825768 11 1 0 3.646345 0.994409 -0.555602 12 1 0 1.655753 1.234608 -2.712829 13 1 0 1.583873 1.736699 -3.339955 14 1 0 2.708186 -1.342904 -2.353354 15 1 0 3.046266 -1.896766 -2.826222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382830 0.000000 3 C 2.563923 1.511982 0.000000 4 C 2.769555 2.439105 1.512249 0.000000 5 C 2.360695 2.769475 2.564036 1.382837 0.000000 6 N 1.441784 2.523829 3.103489 2.523674 1.441438 7 H 3.344028 2.199719 1.120150 2.200005 3.344150 8 H 1.103292 2.152712 3.549927 3.869390 3.350033 9 H 2.120845 1.106652 2.263116 3.472872 3.871125 10 H 3.871105 3.472809 2.263422 1.106611 2.120799 11 H 3.350156 3.869355 3.550019 2.152575 1.103342 12 H 2.849796 4.040951 4.695865 4.035234 2.841959 13 H 3.588583 4.767281 5.427410 4.755692 3.573699 14 H 2.869792 4.018802 4.672099 4.022886 2.875219 15 H 3.599738 4.728778 5.389917 4.737964 3.611304 6 7 8 9 10 6 N 0.000000 7 H 3.926263 0.000000 8 H 2.138929 4.269302 0.000000 9 H 3.477535 2.666854 2.419380 0.000000 10 H 3.477225 2.667639 4.968118 4.442608 0.000000 11 H 2.138695 4.269436 4.238509 4.968212 2.419062 12 H 1.940395 5.671293 2.958562 4.814892 4.805744 13 H 2.746905 6.431703 3.570440 5.483995 5.465158 14 H 1.976607 5.204306 3.084998 4.827343 4.833757 15 H 2.779458 5.840494 3.704405 5.484743 5.499462 11 12 13 14 15 11 H 0.000000 12 H 2.945128 0.000000 13 H 3.543643 0.806567 0.000000 14 H 3.094363 2.807206 3.423656 0.000000 15 H 3.724876 3.428103 3.950264 0.802911 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2-) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0177953 3.4141588 2.2604815 Leave Link 202 at Sun Jun 8 18:07:33 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.8112601806 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 Sun Jun 8 18:07:35 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= 1175 LenP2D= 6031. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:07:36 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:07:38 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. Leave Link 401 at Sun Jun 8 18:07:39 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.323375432079 DIIS: error= 2.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.323375432079 IErMin= 1 ErrMin= 2.64D-05 ErrMax= 2.64D-05 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.93D-05 MaxDP=1.43D-04 OVMax= 2.86D-04 Cycle 2 Pass 1 IDiag 1: E= -250.323375723826 Delta-E= -0.000000291747 Rises=F Damp=F DIIS: error= 5.82D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.323375723826 IErMin= 2 ErrMin= 5.82D-06 ErrMax= 5.82D-06 EMaxC= 1.00D-01 BMatC= 4.46D-09 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-02 0.101D+01 Coeff: -0.899D-02 0.101D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.83D-06 MaxDP=4.55D-05 DE=-2.92D-07 OVMax= 9.84D-05 Cycle 3 Pass 1 IDiag 1: E= -250.323375720726 Delta-E= 0.000000003100 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -250.323375723826 IErMin= 2 ErrMin= 5.82D-06 ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 4.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.500D-01 0.667D+00 0.383D+00 Coeff: -0.500D-01 0.667D+00 0.383D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.48D-06 MaxDP=3.68D-05 DE= 3.10D-09 OVMax= 4.91D-05 Cycle 4 Pass 1 IDiag 1: E= -250.323375731542 Delta-E= -0.000000010816 Rises=F Damp=F DIIS: error= 6.61D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.323375731542 IErMin= 2 ErrMin= 5.82D-06 ErrMax= 6.61D-06 EMaxC= 1.00D-01 BMatC= 1.04D-09 BMatP= 4.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-01 0.295D+00 0.257D+00 0.473D+00 Coeff: -0.247D-01 0.295D+00 0.257D+00 0.473D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=9.17D-06 DE=-1.08D-08 OVMax= 3.22D-05 Cycle 5 Pass 1 IDiag 1: E= -250.323375732816 Delta-E= -0.000000001274 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.323375732816 IErMin= 5 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 1.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.686D-02 0.518D-01 0.810D-01 0.324D+00 0.550D+00 Coeff: -0.686D-02 0.518D-01 0.810D-01 0.324D+00 0.550D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.25D-07 MaxDP=4.67D-06 DE=-1.27D-09 OVMax= 1.33D-05 Cycle 6 Pass 1 IDiag 1: E= -250.323375733061 Delta-E= -0.000000000245 Rises=F Damp=F DIIS: error= 3.49D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.323375733061 IErMin= 6 ErrMin= 3.49D-07 ErrMax= 3.49D-07 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 1.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.369D-03-0.182D-01-0.417D-02 0.107D+00 0.237D+00 0.678D+00 Coeff: 0.369D-03-0.182D-01-0.417D-02 0.107D+00 0.237D+00 0.678D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.02D-07 MaxDP=1.47D-06 DE=-2.45D-10 OVMax= 6.37D-06 Cycle 7 Pass 1 IDiag 1: E= -250.323375733087 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.323375733087 IErMin= 7 ErrMin= 2.46D-07 ErrMax= 2.46D-07 EMaxC= 1.00D-01 BMatC= 2.55D-12 BMatP= 1.29D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.171D-02-0.204D-01-0.232D-01-0.754D-02 0.114D-01 0.334D+00 Coeff-Com: 0.704D+00 Coeff: 0.171D-02-0.204D-01-0.232D-01-0.754D-02 0.114D-01 0.334D+00 Coeff: 0.704D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.40D-07 MaxDP=1.14D-06 DE=-2.62D-11 OVMax= 4.84D-06 Cycle 8 Pass 1 IDiag 1: E= -250.323375733096 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.07D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.323375733096 IErMin= 8 ErrMin= 8.07D-08 ErrMax= 8.07D-08 EMaxC= 1.00D-01 BMatC= 4.26D-13 BMatP= 2.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-03-0.126D-02-0.504D-02-0.255D-01-0.284D-01-0.108D+00 Coeff-Com: 0.223D+00 0.945D+00 Coeff: 0.324D-03-0.126D-02-0.504D-02-0.255D-01-0.284D-01-0.108D+00 Coeff: 0.223D+00 0.945D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.31D-08 MaxDP=5.08D-07 DE=-8.81D-12 OVMax= 2.56D-06 Cycle 9 Pass 1 IDiag 1: E= -250.323375733099 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 1.48D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.323375733099 IErMin= 9 ErrMin= 1.48D-08 ErrMax= 1.48D-08 EMaxC= 1.00D-01 BMatC= 2.35D-14 BMatP= 4.26D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-04 0.105D-02-0.850D-04-0.810D-02-0.601D-02-0.580D-01 Coeff-Com: 0.338D-01 0.282D+00 0.755D+00 Coeff: -0.140D-04 0.105D-02-0.850D-04-0.810D-02-0.601D-02-0.580D-01 Coeff: 0.338D-01 0.282D+00 0.755D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=7.02D-08 DE=-2.90D-12 OVMax= 3.85D-07 Cycle 10 Pass 1 IDiag 1: E= -250.323375733101 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 7.29D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.323375733101 IErMin=10 ErrMin= 7.29D-09 ErrMax= 7.29D-09 EMaxC= 1.00D-01 BMatC= 7.01D-15 BMatP= 2.35D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.576D-04 0.790D-03 0.770D-03-0.107D-02 0.893D-03-0.161D-01 Coeff-Com: -0.221D-01-0.106D-01 0.408D+00 0.639D+00 Coeff: -0.576D-04 0.790D-03 0.770D-03-0.107D-02 0.893D-03-0.161D-01 Coeff: -0.221D-01-0.106D-01 0.408D+00 0.639D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.94D-09 MaxDP=4.05D-08 DE=-1.48D-12 OVMax= 1.58D-07 SCF Done: E(RB+HF-LYP) = -250.323375733 A.U. after 10 cycles Convg = 0.4943D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487829313816D+02 PE=-1.048405816246D+03 EE= 3.244882489511D+02 Leave Link 502 at Sun Jun 8 18:07:55 2008, MaxMem= 62914560 cpu: 28.2 (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= 1175 LenP2D= 6031. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 701 at Sun Jun 8 18:07:59 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 Sun Jun 8 18:08:00 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 Sun Jun 8 18:08:06 2008, MaxMem= 62914560 cpu: 8.3 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-5.89258729D+00-5.09773804D-01 2.92181001D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037798 0.000048075 -0.000034126 2 6 -0.000019919 -0.000004343 0.000008525 3 6 0.000036161 -0.000011786 -0.000030385 4 6 -0.000035292 -0.000020339 -0.000010496 5 6 0.000050383 0.000042719 0.000042505 6 7 -0.000030536 -0.000090199 -0.000166841 7 1 -0.000008736 0.000008908 0.000001973 8 1 -0.000015933 -0.000010742 0.000014942 9 1 0.000001653 0.000004156 -0.000008219 10 1 0.000006981 -0.000011373 0.000018762 11 1 0.000003256 -0.000004663 0.000009671 12 1 0.000099514 0.000412491 0.000338480 13 1 -0.000051193 -0.000279822 -0.000232491 14 1 -0.000219901 -0.000292769 0.000175204 15 1 0.000145765 0.000209685 -0.000127505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412491 RMS 0.000127361 Leave Link 716 at Sun Jun 8 18:08:13 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050671 RMS 0.000010572 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 1 2 3 4 5 6 7 8 9 10 11 12 Trust test= 1.36D+00 RLast= 1.25D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00023 0.00227 0.00494 0.00940 0.01072 Eigenvalues --- 0.01209 0.01524 0.01580 0.01890 0.02475 Eigenvalues --- 0.02943 0.03217 0.03475 0.05038 0.05394 Eigenvalues --- 0.05839 0.07217 0.10163 0.11346 0.13719 Eigenvalues --- 0.14708 0.15299 0.16771 0.19984 0.20393 Eigenvalues --- 0.21854 0.25649 0.30340 0.31137 0.31378 Eigenvalues --- 0.31650 0.32587 0.32947 0.33144 0.33290 Eigenvalues --- 0.33497 0.36456 0.45514 0.493581000.00000 Eigenvalues --- 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=-6.65197913D-08. Quartic linear search produced a step of 0.55806. Iteration 1 RMS(Cart)= 0.00029490 RMS(Int)= 0.00001258 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61317 0.00000 -0.00004 0.00000 -0.00003 2.61314 R2 2.72458 -0.00003 0.00009 -0.00007 0.00002 2.72460 R3 2.08492 0.00000 0.00000 0.00001 0.00001 2.08493 R4 5.38533 -0.00001 -0.00059 0.00006 -0.00053 5.38480 R5 2.85723 0.00000 0.00003 -0.00001 0.00001 2.85725 R6 2.09127 -0.00001 -0.00003 -0.00001 -0.00004 2.09123 R7 2.85774 -0.00003 -0.00020 -0.00011 -0.00031 2.85743 R8 2.11678 -0.00001 -0.00003 -0.00002 -0.00006 2.11672 R9 2.61318 -0.00001 0.00000 -0.00001 -0.00002 2.61317 R10 2.09119 0.00001 -0.00001 0.00002 0.00001 2.09120 R11 2.72392 0.00005 0.00019 0.00014 0.00032 2.72424 R12 2.08501 0.00000 -0.00004 -0.00001 -0.00005 2.08496 R13 5.43338 0.00002 -0.00052 0.00022 -0.00029 5.43308 R14 3.66682 0.00000 -0.00040 -0.00004 -0.00045 3.66637 R15 3.73525 -0.00002 -0.00012 -0.00006 -0.00018 3.73506 R16 1.52419 0.00001 0.00009 0.00002 0.00011 1.52431 R17 1.51728 -0.00001 0.00007 -0.00001 0.00006 1.51734 A1 2.21000 0.00000 0.00005 0.00003 0.00008 2.21008 A2 2.08648 -0.00002 0.00017 -0.00008 0.00009 2.08657 A3 1.98453 0.00002 -0.00023 0.00006 -0.00017 1.98436 A4 1.47755 0.00002 -0.00036 0.00018 -0.00018 1.47737 A5 2.17494 -0.00001 -0.00007 -0.00005 -0.00013 2.17481 A6 2.03165 0.00000 0.00016 0.00001 0.00017 2.03182 A7 2.07302 0.00001 -0.00009 0.00004 -0.00004 2.07298 A8 1.87649 0.00002 0.00009 0.00006 0.00015 1.87664 A9 1.96403 0.00000 0.00005 0.00010 0.00015 1.96418 A10 1.96410 0.00000 0.00007 0.00006 0.00014 1.96424 A11 2.17474 0.00000 0.00003 0.00002 0.00004 2.17478 A12 2.07318 -0.00001 -0.00001 -0.00005 -0.00006 2.07312 A13 2.03161 0.00001 -0.00001 0.00004 0.00003 2.03165 A14 2.21023 -0.00002 -0.00004 -0.00006 -0.00010 2.21014 A15 2.08618 0.00001 0.00016 0.00003 0.00018 2.08636 A16 1.98458 0.00001 -0.00012 0.00004 -0.00008 1.98450 A17 1.58511 0.00001 -0.00022 0.00007 -0.00015 1.58496 A18 1.91853 0.00001 -0.00005 0.00000 -0.00004 1.91849 A19 1.97660 0.00000 0.00003 -0.00003 0.00000 1.97660 A20 1.98159 -0.00001 0.00037 -0.00015 0.00023 1.98181 A21 1.59795 0.00000 0.00018 -0.00002 0.00016 1.59811 A22 2.67516 0.00000 -0.00032 -0.00002 -0.00034 2.67482 A23 3.12747 0.00000 0.00020 0.00006 0.00026 3.12773 A24 2.67810 0.00000 -0.00010 0.00002 -0.00008 2.67802 A25 3.12710 -0.00001 -0.00007 -0.00001 -0.00008 3.12702 A26 2.62437 0.00000 -0.00018 0.00009 -0.00009 2.62427 A27 2.63836 0.00000 -0.00017 0.00002 -0.00015 2.63821 D1 0.04357 0.00000 -0.00013 0.00007 -0.00006 0.04351 D2 3.09293 0.00000 -0.00010 0.00005 -0.00006 3.09287 D3 -3.02243 -0.00001 0.00017 -0.00011 0.00006 -3.02237 D4 0.02693 -0.00001 0.00020 -0.00013 0.00006 0.02699 D5 -1.94459 0.00000 -0.00046 0.00005 -0.00040 -1.94499 D6 0.70803 0.00001 -0.00053 0.00006 -0.00047 0.70756 D7 -0.04962 0.00000 0.00033 -0.00007 0.00026 -0.04935 D8 2.18914 -0.00001 -0.00012 0.00005 -0.00008 2.18906 D9 3.02016 0.00000 0.00006 0.00010 0.00016 3.02032 D10 -1.02427 0.00000 -0.00039 0.00021 -0.00018 -1.02445 D11 0.69189 0.00000 -0.00015 0.00012 -0.00003 0.69185 D12 -0.02541 0.00000 -0.00018 -0.00006 -0.00024 -0.02565 D13 -2.19786 -0.00001 -0.00037 -0.00025 -0.00062 -2.19848 D14 -3.07275 0.00000 -0.00022 -0.00004 -0.00026 -3.07300 D15 1.03800 -0.00001 -0.00041 -0.00023 -0.00064 1.03736 D16 0.02530 0.00000 0.00027 0.00008 0.00035 0.02565 D17 3.07163 0.00000 0.00041 0.00015 0.00056 3.07219 D18 2.19770 0.00001 0.00045 0.00029 0.00074 2.19844 D19 -1.03916 0.00001 0.00059 0.00036 0.00095 -1.03821 D20 -0.04334 0.00000 -0.00007 -0.00010 -0.00017 -0.04351 D21 3.02235 0.00000 -0.00001 -0.00003 -0.00004 3.02231 D22 -3.09172 0.00000 -0.00021 -0.00016 -0.00037 -3.09209 D23 -0.02603 0.00000 -0.00015 -0.00009 -0.00024 -0.02627 D24 -1.90263 0.00000 -0.00023 -0.00003 -0.00026 -1.90289 D25 0.86959 -0.00001 -0.00047 -0.00016 -0.00063 0.86896 D26 0.04951 0.00000 -0.00023 0.00008 -0.00016 0.04935 D27 2.30201 0.00001 -0.00022 0.00009 -0.00013 2.30187 D28 -3.01996 0.00000 -0.00030 0.00002 -0.00029 -3.02025 D29 -0.76747 0.00001 -0.00029 0.00002 -0.00026 -0.76773 D30 0.89131 -0.00001 -0.00009 -0.00009 -0.00018 0.89113 D31 1.07891 0.00000 0.00374 0.00184 0.00558 1.08448 D32 -0.95735 0.00001 0.00392 0.00177 0.00569 -0.95166 D33 1.24517 0.00001 0.00269 0.00142 0.00411 1.24928 D34 -0.79783 0.00000 0.00280 0.00134 0.00413 -0.79370 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001227 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-5.513910D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4418 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1033 -DE/DX = 0.0 ! ! R4 R(1,12) 2.8498 -DE/DX = 0.0 ! ! R5 R(2,3) 1.512 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1067 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5122 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1201 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3828 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1066 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4414 -DE/DX = 0.0001 ! ! R12 R(5,11) 1.1033 -DE/DX = 0.0 ! ! R13 R(5,14) 2.8752 -DE/DX = 0.0 ! ! R14 R(6,12) 1.9404 -DE/DX = 0.0 ! ! R15 R(6,14) 1.9766 -DE/DX = 0.0 ! ! R16 R(12,13) 0.8066 -DE/DX = 0.0 ! ! R17 R(14,15) 0.8029 -DE/DX = 0.0 ! ! A1 A(2,1,6) 126.6236 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5464 -DE/DX = 0.0 ! ! A3 A(6,1,8) 113.7051 -DE/DX = 0.0 ! ! A4 A(8,1,12) 84.6575 -DE/DX = 0.0 ! ! A5 A(1,2,3) 124.6147 -DE/DX = 0.0 ! ! A6 A(1,2,9) 116.4048 -DE/DX = 0.0 ! ! A7 A(3,2,9) 118.7756 -DE/DX = 0.0 ! ! A8 A(2,3,4) 107.5147 -DE/DX = 0.0 ! ! A9 A(2,3,7) 112.5307 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.5348 -DE/DX = 0.0 ! ! A11 A(3,4,5) 124.6034 -DE/DX = 0.0 ! ! A12 A(3,4,10) 118.7842 -DE/DX = 0.0 ! ! A13 A(5,4,10) 116.403 -DE/DX = 0.0 ! ! A14 A(4,5,6) 126.6371 -DE/DX = 0.0 ! ! A15 A(4,5,11) 119.5293 -DE/DX = 0.0 ! ! A16 A(6,5,11) 113.7078 -DE/DX = 0.0 ! ! A17 A(11,5,14) 90.8203 -DE/DX = 0.0 ! ! A18 A(1,6,5) 109.9237 -DE/DX = 0.0 ! ! A19 A(1,6,14) 113.2508 -DE/DX = 0.0 ! ! A20 A(5,6,12) 113.5367 -DE/DX = 0.0 ! ! A21 A(12,6,14) 91.556 -DE/DX = 0.0 ! ! A22 A(1,12,13) 153.2757 -DE/DX = 0.0 ! ! A23 A(6,12,13) 179.1907 -DE/DX = 0.0 ! ! A24 A(5,14,15) 153.4438 -DE/DX = 0.0 ! ! A25 A(6,14,15) 179.1694 -DE/DX = 0.0 ! ! A26 L(2,1,12,8,-2) 150.3652 -DE/DX = 0.0 ! ! A27 L(4,5,14,11,-2) 151.1668 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 2.4963 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 177.2116 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -173.1725 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 1.5428 -DE/DX = 0.0 ! ! D5 D(3,2,12,13) -111.4166 -DE/DX = 0.0 ! ! D6 D(9,2,12,13) 40.567 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.8427 -DE/DX = 0.0 ! ! D8 D(2,1,6,14) 125.4283 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 173.0424 -DE/DX = 0.0 ! ! D10 D(8,1,6,14) -58.6866 -DE/DX = 0.0 ! ! D11 D(8,1,12,13) 39.6421 -DE/DX = 0.0 ! ! D12 D(1,2,3,4) -1.456 -DE/DX = 0.0 ! ! D13 D(1,2,3,7) -125.9278 -DE/DX = 0.0 ! ! D14 D(9,2,3,4) -176.0555 -DE/DX = 0.0 ! ! D15 D(9,2,3,7) 59.4728 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 1.4496 -DE/DX = 0.0 ! ! D17 D(2,3,4,10) 175.9914 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) 125.9189 -DE/DX = 0.0 ! ! D19 D(7,3,4,10) -59.5393 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -2.4832 -DE/DX = 0.0 ! ! D21 D(3,4,5,11) 173.1682 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -177.1426 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) -1.4912 -DE/DX = 0.0 ! ! D24 D(3,4,14,15) -109.0125 -DE/DX = 0.0 ! ! D25 D(10,4,14,15) 49.8239 -DE/DX = 0.0 ! ! D26 D(4,5,6,1) 2.8366 -DE/DX = 0.0 ! ! D27 D(4,5,6,12) 131.8952 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) -173.0312 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) -43.9727 -DE/DX = 0.0 ! ! D30 D(11,5,14,15) 51.0684 -DE/DX = 0.0 ! ! D31 D(5,6,12,13) 61.8169 -DE/DX = 0.0 ! ! D32 D(14,6,12,13) -54.852 -DE/DX = 0.0 ! ! D33 D(1,6,14,15) 71.343 -DE/DX = 0.0 ! ! D34 D(12,6,14,15) -45.7122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 13 0.026 Angstoms. Leave Link 103 at Sun Jun 8 18:08:24 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 0.606213 -0.410814 -0.636199 2 6 0 0.271583 -0.417139 0.705517 3 6 0 1.162709 0.092947 1.815380 4 6 0 2.456053 0.556834 1.183741 5 6 0 2.720508 0.531736 -0.173341 6 7 0 1.855574 0.024760 -1.209010 7 1 0 1.326847 -0.669980 2.618957 8 1 0 -0.149645 -0.698082 -1.386805 9 1 0 -0.755868 -0.743956 0.954944 10 1 0 3.222556 1.031030 1.825768 11 1 0 3.646345 0.994409 -0.555602 12 1 0 1.655753 1.234608 -2.712829 13 1 0 1.583873 1.736699 -3.339955 14 1 0 2.708186 -1.342904 -2.353354 15 1 0 3.046266 -1.896766 -2.826222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382830 0.000000 3 C 2.563923 1.511982 0.000000 4 C 2.769555 2.439105 1.512249 0.000000 5 C 2.360695 2.769475 2.564036 1.382837 0.000000 6 N 1.441784 2.523829 3.103489 2.523674 1.441438 7 H 3.344028 2.199719 1.120150 2.200005 3.344150 8 H 1.103292 2.152712 3.549927 3.869390 3.350033 9 H 2.120845 1.106652 2.263116 3.472872 3.871125 10 H 3.871105 3.472809 2.263422 1.106611 2.120799 11 H 3.350156 3.869355 3.550019 2.152575 1.103342 12 H 2.849796 4.040951 4.695865 4.035234 2.841959 13 H 3.588583 4.767281 5.427410 4.755692 3.573699 14 H 2.869792 4.018802 4.672099 4.022886 2.875219 15 H 3.599738 4.728778 5.389917 4.737964 3.611304 6 7 8 9 10 6 N 0.000000 7 H 3.926263 0.000000 8 H 2.138929 4.269302 0.000000 9 H 3.477535 2.666854 2.419380 0.000000 10 H 3.477225 2.667639 4.968118 4.442608 0.000000 11 H 2.138695 4.269436 4.238509 4.968212 2.419062 12 H 1.940395 5.671293 2.958562 4.814892 4.805744 13 H 2.746905 6.431703 3.570440 5.483995 5.465158 14 H 1.976607 5.204306 3.084998 4.827343 4.833757 15 H 2.779458 5.840494 3.704405 5.484743 5.499462 11 12 13 14 15 11 H 0.000000 12 H 2.945128 0.000000 13 H 3.543643 0.806567 0.000000 14 H 3.094363 2.807206 3.423656 0.000000 15 H 3.724876 3.428103 3.950264 0.802911 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2-) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0177953 3.4141588 2.2604815 Leave Link 202 at Sun Jun 8 18:08:36 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -13.90670 -9.83670 -9.83665 -9.81609 -9.81600 Alpha occ. eigenvalues -- -9.76977 -0.49784 -0.36839 -0.36502 -0.23345 Alpha occ. eigenvalues -- -0.21238 -0.12341 -0.09621 -0.08505 -0.08032 Alpha occ. eigenvalues -- -0.05914 -0.03361 -0.00197 0.04154 0.05710 Alpha occ. eigenvalues -- 0.11695 0.12553 0.15041 0.28085 Alpha virt. eigenvalues -- 0.37025 0.44786 0.45707 0.48437 0.48446 Alpha virt. eigenvalues -- 0.48917 0.51081 0.51184 0.51608 0.57829 Alpha virt. eigenvalues -- 0.58062 0.60125 0.61047 0.66115 0.66119 Alpha virt. eigenvalues -- 0.66817 0.69739 0.71848 0.75584 0.76487 Alpha virt. eigenvalues -- 0.77620 0.77634 0.79725 0.81284 0.86204 Alpha virt. eigenvalues -- 0.90155 0.92169 0.95033 0.95494 1.01523 Alpha virt. eigenvalues -- 1.06870 1.07799 1.07985 1.21922 1.23399 Alpha virt. eigenvalues -- 1.24996 1.37025 1.41103 1.43752 1.44923 Alpha virt. eigenvalues -- 1.49833 1.50940 1.55096 1.60091 1.62965 Alpha virt. eigenvalues -- 1.69909 1.73397 2.04219 Molecular Orbital Coefficients 20 21 22 23 24 O O O O O EIGENVALUES -- 0.05710 0.11695 0.12553 0.15041 0.28085 1 1 C 1S -0.00809 -0.00056 -0.02622 0.00625 -0.01269 2 2S 0.01712 0.00088 0.06394 -0.01071 0.02451 3 3S 0.03704 0.00077 0.09374 -0.03613 0.11727 4 4PX 0.17956 -0.10600 0.15710 0.01836 0.05052 5 4PY 0.05211 0.34029 0.00327 0.07598 -0.19134 6 4PZ 0.03335 -0.01718 -0.12712 -0.08503 0.04190 7 5PX 0.08187 -0.03975 0.00664 0.01226 0.01863 8 5PY 0.02308 0.16698 -0.02413 0.07871 -0.15406 9 5PZ 0.02416 0.00261 0.08230 -0.01217 0.02356 10 2 C 1S 0.02507 -0.00032 0.02460 -0.00940 0.00392 11 2S -0.04897 0.00338 -0.05316 0.02972 -0.02189 12 3S -0.12813 -0.01145 -0.15349 -0.04965 0.10258 13 4PX -0.24693 -0.11478 -0.06262 0.10540 0.03948 14 4PY -0.11437 0.31238 0.02985 -0.21696 -0.17195 15 4PZ -0.16642 -0.03746 0.14077 0.12269 -0.01267 16 5PX -0.09935 -0.04418 0.00614 0.00281 0.11480 17 5PY -0.03956 0.15251 0.04185 -0.18786 -0.13978 18 5PZ -0.07444 -0.01971 0.07601 0.01069 0.08709 19 3 C 1S -0.00003 -0.00001 -0.00816 0.03759 -0.04124 20 2S 0.00005 0.00002 0.02573 -0.09492 0.11338 21 3S 0.00016 0.00003 -0.03409 0.00411 0.00137 22 4PX 0.32520 -0.00127 -0.04060 0.15218 -0.18631 23 4PY 0.14512 -0.00052 0.08423 -0.24704 0.33701 24 4PZ 0.07102 0.00007 0.01414 -0.19192 0.16474 25 5PX 0.02435 0.00809 -0.01978 0.08166 -0.22304 26 5PY 0.01089 0.00362 0.02302 -0.08332 0.38114 27 5PZ 0.00529 0.00191 0.04507 -0.20436 0.23876 28 4 C 1S -0.02509 0.00013 0.02458 -0.00939 0.00396 29 2S 0.04900 -0.00301 -0.05320 0.02977 -0.02182 30 3S 0.12828 0.01300 -0.15278 -0.05044 0.10034 31 4PX -0.28967 0.14119 -0.03191 0.04895 0.10388 32 4PY -0.12489 -0.30021 0.04059 -0.24317 -0.14375 33 4PZ 0.04913 0.04179 0.14760 0.11054 0.00158 34 5PX -0.11450 0.07559 -0.05919 0.12920 -0.00020 35 5PY -0.05575 -0.13822 0.01084 -0.13199 -0.19137 36 5PZ 0.02755 0.02615 0.06109 0.03925 0.06428 37 5 C 1S 0.00814 0.00074 -0.02617 0.00623 -0.01276 38 2S -0.01723 -0.00138 0.06389 -0.01070 0.02451 39 3S -0.03721 -0.00120 0.09315 -0.03565 0.11874 40 4PX 0.15758 0.17366 -0.05116 -0.03496 0.09158 41 4PY 0.09836 -0.30962 -0.09269 0.05103 -0.17248 42 4PZ 0.04031 0.03362 -0.17265 -0.09691 0.05071 43 5PX 0.07446 0.09677 -0.01507 -0.05973 0.08934 44 5PY 0.04664 -0.14145 -0.03468 0.04625 -0.12163 45 5PZ 0.00991 0.00921 0.07643 -0.02657 0.04276 46 6 N 1S -0.00004 -0.00033 0.08012 0.01742 -0.00022 47 2S 0.00008 0.00069 -0.16726 -0.03210 -0.00132 48 3S 0.00013 0.00125 -0.28028 -0.09998 0.01667 49 4PX -0.21497 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69 14 H 1S -0.00003 0.00003 0.00905 0.00254 -0.02783 70 2S 0.00002 0.00058 -0.06936 -0.06425 -0.10984 71 15 H 1S -0.00008 -0.00022 0.06842 0.05852 0.03760 72 2S -0.00022 -0.00083 0.17822 0.15866 0.17365 25 26 27 28 29 V V V V V EIGENVALUES -- 0.37025 0.44786 0.45707 0.48437 0.48446 1 1 C 1S 0.00004 -0.01186 0.01021 0.04505 -0.08751 2 2S 0.00372 0.01869 -0.04653 -0.07997 0.08597 3 3S -0.02400 0.25870 -0.29671 -0.87558 1.82215 4 4PX 0.11376 -0.14224 0.13425 0.00332 -0.10487 5 4PY -0.34193 0.26182 0.07581 0.04515 -0.07422 6 4PZ 0.02500 -0.02890 0.08609 0.18117 -0.07755 7 5PX 0.06848 -0.13047 0.00716 0.07732 0.52827 8 5PY -0.53267 0.39146 0.01875 0.10516 0.24404 9 5PZ -0.00435 0.02873 -0.17924 0.53287 1.20079 10 2 C 1S 0.00003 -0.01112 0.01241 0.06502 0.07386 11 2S -0.00118 0.01646 -0.06342 -0.08072 -0.04644 12 3S 0.02753 0.19309 0.11980 -1.31464 -1.75174 13 4PX -0.12389 0.04929 0.08023 0.13722 0.07897 14 4PY 0.33803 -0.27320 -0.00122 -0.02185 0.08302 15 4PZ -0.02643 0.04770 0.01127 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0.09804 -0.40299 36 5PZ 0.09295 0.21861 -0.17032 -0.86282 -0.86587 37 5 C 1S 0.00001 -0.01101 0.01006 0.07622 0.06082 38 2S -0.00374 0.01833 -0.04661 -0.10745 -0.04523 39 3S 0.02387 0.23846 -0.29154 -1.53107 -1.29303 40 4PX -0.16675 -0.09327 -0.16635 -0.14561 -0.08096 41 4PY 0.31853 0.28387 -0.05496 -0.01820 -0.04784 42 4PZ -0.03668 -0.01714 0.02000 0.15429 -0.04627 43 5PX -0.34239 -0.19963 0.04538 0.09174 0.99484 44 5PY 0.41061 0.35908 0.03306 0.08415 0.32375 45 5PZ -0.05487 -0.01477 -0.16756 0.05233 -0.98160 46 6 N 1S -0.00015 -0.00268 0.07357 -0.06202 0.01353 47 2S 0.00031 0.01531 -0.16163 0.07277 -0.01610 48 3S 0.00055 -0.04591 -0.40190 0.81877 -0.17781 49 4PX 0.00601 0.06356 -0.02700 0.00501 0.09233 50 4PY 0.00231 -0.14670 0.00822 0.01448 0.06877 51 4PZ 0.00108 0.01044 0.10643 0.06589 0.00508 52 5PX -0.01051 0.08680 -0.06952 -0.05650 0.03189 53 5PY -0.00511 -0.17898 0.00559 0.02137 0.05712 54 5PZ -0.00308 -0.04630 0.30608 0.25323 -0.05344 55 7 H 1S 0.00006 -0.09279 -0.00391 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-0.00126 0.00249 48 3S 0.00345 0.00491 -0.01258 -0.00200 0.00675 49 4PX 0.01159 0.03384 -0.00762 0.00395 0.02009 50 4PY 0.00270 0.01171 0.00258 0.00057 0.00414 51 4PZ 0.01446 0.02198 0.00688 0.00174 0.00387 52 5PX -0.00194 -0.00907 -0.00176 -0.00207 -0.00125 53 5PY -0.00455 -0.00283 -0.00314 -0.01343 -0.00318 54 5PZ 0.00240 -0.00143 0.00318 -0.00049 0.01147 55 7 H 1S 0.00000 0.00000 -0.00008 -0.00060 0.00051 56 2S -0.00034 0.00043 0.00013 -0.00352 0.00188 57 8 H 1S 0.00000 0.00000 0.00108 0.00021 0.00025 58 2S 0.00016 0.00034 0.00535 0.00050 0.00106 59 9 H 1S 0.00000 0.00000 -0.00018 -0.00008 0.00004 60 2S 0.00001 -0.00002 0.00005 -0.00038 0.00015 61 10 H 1S 0.00001 -0.00167 -0.00343 -0.00080 0.00156 62 2S 0.00133 -0.01476 -0.00543 0.00099 0.01208 63 11 H 1S 0.02097 0.01500 0.02654 0.00705 0.00137 64 2S 0.01859 0.01793 0.01532 0.00938 0.00097 65 12 H 1S -0.00001 -0.00004 -0.00041 0.00005 0.00156 66 2S -0.00005 -0.00154 -0.00288 -0.00051 0.00572 67 13 H 1S 0.00000 0.00000 -0.00001 0.00004 0.00016 68 2S -0.00005 0.00030 0.00072 0.00073 -0.00029 69 14 H 1S -0.00002 -0.00002 0.00000 -0.00023 0.00125 70 2S -0.00100 -0.00075 0.00000 -0.00323 0.00639 71 15 H 1S 0.00000 0.00000 0.00001 0.00004 0.00006 72 2S 0.00012 0.00016 0.00010 0.00166 -0.00143 46 47 48 49 50 46 6 N 1S 2.09703 47 2S -0.05137 0.45890 48 3S -0.04369 0.36180 0.50488 49 4PX 0.00000 0.00000 0.00000 0.58292 50 4PY 0.00000 0.00000 0.00000 0.00000 0.75246 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00000 0.00000 0.00000 0.03613 0.00000 53 5PY 0.00000 0.00000 0.00000 0.00000 0.20433 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00023 0.00000 0.00001 57 8 H 1S 0.00000 -0.00013 -0.00239 -0.00066 -0.00008 58 2S 0.00032 -0.00470 -0.01965 -0.00947 -0.00007 59 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 60 2S 0.00000 0.00001 -0.00016 0.00004 0.00004 61 10 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 62 2S 0.00000 0.00001 -0.00015 0.00001 -0.00004 63 11 H 1S 0.00000 -0.00013 -0.00239 -0.00060 -0.00018 64 2S 0.00032 -0.00471 -0.01966 -0.00803 -0.00381 65 12 H 1S 0.00000 0.00004 -0.00021 0.00003 0.00080 66 2S -0.00034 0.00466 0.01694 0.00030 0.00995 67 13 H 1S 0.00000 0.00000 -0.00053 0.00000 -0.00002 68 2S 0.00007 -0.00155 -0.01132 -0.00011 -0.00371 69 14 H 1S 0.00000 0.00002 -0.00039 0.00027 0.00077 70 2S -0.00031 0.00432 0.01519 0.00458 0.01209 71 15 H 1S 0.00000 0.00000 -0.00046 -0.00001 -0.00002 72 2S 0.00006 -0.00135 -0.01008 -0.00156 -0.00418 51 52 53 54 55 51 4PZ 0.69308 52 5PX 0.00000 0.06353 53 5PY 0.00000 0.00000 0.26417 54 5PZ 0.14110 0.00000 0.00000 0.12546 55 7 H 1S 0.00000 -0.00001 0.00002 0.00002 0.20708 56 2S -0.00001 -0.00010 0.00032 0.00013 0.14995 57 8 H 1S -0.00003 -0.00108 0.00018 -0.00054 0.00000 58 2S -0.00077 -0.00624 0.00420 -0.00199 0.00000 59 9 H 1S 0.00000 0.00010 0.00004 0.00004 0.00000 60 2S 0.00024 0.00087 0.00068 0.00150 0.00002 61 10 H 1S 0.00000 0.00007 -0.00001 0.00011 0.00000 62 2S 0.00035 0.00080 -0.00048 0.00272 0.00002 63 11 H 1S 0.00001 -0.00219 -0.00100 0.00173 0.00000 64 2S 0.00152 -0.00318 -0.00754 0.00663 0.00000 65 12 H 1S 0.00089 0.00022 0.00304 0.00038 0.00000 66 2S 0.01482 0.00112 0.02362 0.02107 0.00000 67 13 H 1S -0.00004 -0.00004 -0.00148 -0.00216 0.00000 68 2S -0.00529 -0.00078 -0.01985 -0.02195 0.00000 69 14 H 1S 0.00035 0.00088 0.00337 -0.00040 0.00000 70 2S 0.00749 0.00968 0.02980 0.00869 0.00000 71 15 H 1S -0.00002 -0.00060 -0.00162 -0.00100 0.00000 72 2S -0.00256 -0.00779 -0.02278 -0.00953 0.00000 56 57 58 59 60 56 2S 0.25739 57 8 H 1S 0.00000 0.21453 58 2S -0.00010 0.12581 0.21059 59 9 H 1S -0.00011 -0.00002 0.00024 0.21238 60 2S 0.00125 0.00018 0.00660 0.12977 0.21992 61 10 H 1S -0.00011 0.00000 0.00000 0.00000 0.00000 62 2S 0.00126 0.00000 0.00000 0.00000 -0.00007 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00010 0.00000 -0.00001 0.00000 0.00000 65 12 H 1S 0.00000 0.00000 -0.00012 0.00000 0.00000 66 2S 0.00000 -0.00006 -0.00224 0.00000 -0.00002 67 13 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 68 2S 0.00000 0.00001 0.00082 0.00000 0.00000 69 14 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 70 2S 0.00001 -0.00001 -0.00039 0.00000 0.00000 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00005 0.00000 0.00000 61 62 63 64 65 61 10 H 1S 0.21238 62 2S 0.12975 0.21988 63 11 H 1S -0.00002 0.00018 0.21452 64 2S 0.00024 0.00659 0.12578 0.21028 65 12 H 1S 0.00000 0.00000 0.00000 -0.00013 0.17180 66 2S 0.00000 -0.00002 -0.00006 -0.00229 0.08492 67 13 H 1S 0.00000 0.00000 0.00000 0.00001 0.06799 68 2S 0.00000 0.00000 0.00002 0.00087 0.10576 69 14 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 70 2S 0.00000 0.00000 -0.00001 -0.00039 -0.00007 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00005 0.00001 66 67 68 69 70 66 2S 0.12686 67 13 H 1S 0.04655 0.20224 68 2S 0.05503 0.20111 0.48982 69 14 H 1S -0.00006 0.00000 0.00001 0.17283 70 2S -0.00050 0.00000 0.00019 0.08445 0.12828 71 15 H 1S 0.00000 0.00000 0.00000 0.06921 0.04640 72 2S 0.00016 0.00000 -0.00006 0.10675 0.05261 71 72 71 15 H 1S 0.20276 72 2S 0.19976 0.48306 Gross orbital populations: 1 1 1 C 1S 1.99811 2 2S 0.74189 3 3S 0.44715 4 4PX 0.83155 5 4PY 0.81341 6 4PZ 0.90556 7 5PX 0.13667 8 5PY 0.32711 9 5PZ 0.15655 10 2 C 1S 1.99814 11 2S 0.74005 12 3S 0.47396 13 4PX 0.85336 14 4PY 0.78806 15 4PZ 0.91339 16 5PX 0.13516 17 5PY 0.36697 18 5PZ 0.02019 19 3 C 1S 1.99811 20 2S 0.71781 21 3S 0.46083 22 4PX 0.81322 23 4PY 0.90049 24 4PZ 0.82818 25 5PX 0.12772 26 5PY 0.31916 27 5PZ 0.25452 28 4 C 1S 1.99814 29 2S 0.73997 30 3S 0.47406 31 4PX 0.86482 32 4PY 0.79784 33 4PZ 0.89223 34 5PX 0.16222 35 5PY 0.30344 36 5PZ 0.05721 37 5 C 1S 1.99811 38 2S 0.74196 39 3S 0.44707 40 4PX 0.84518 41 4PY 0.80896 42 4PZ 0.89635 43 5PX 0.18420 44 5PY 0.30168 45 5PZ 0.13390 46 6 N 1S 1.99870 47 2S 0.83528 48 3S 0.82484 49 4PX 0.89032 50 4PY 1.04010 51 4PZ 1.00911 52 5PX 0.05886 53 5PY 0.37043 54 5PZ 0.30412 55 7 H 1S 0.52029 56 2S 0.48323 57 8 H 1S 0.53139 58 2S 0.37289 59 9 H 1S 0.52836 60 2S 0.40131 61 10 H 1S 0.52836 62 2S 0.40125 63 11 H 1S 0.53137 64 2S 0.37284 65 12 H 1S 0.43739 66 2S 0.39978 67 13 H 1S 0.51400 68 2S 0.79240 69 14 H 1S 0.43954 70 2S 0.39774 71 15 H 1S 0.51467 72 2S 0.78674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.605950 0.521388 -0.182197 -0.003658 -0.189148 0.344581 2 C 0.521388 5.412250 0.319282 -0.052794 -0.003393 -0.090557 3 C -0.182197 0.319282 5.804594 0.319559 -0.182838 0.002352 4 C -0.003658 -0.052794 0.319559 5.412545 0.521527 -0.090622 5 C -0.189148 -0.003393 -0.182838 0.521527 5.605949 0.344429 6 N 0.344581 -0.090557 0.002352 -0.090622 0.344429 6.839055 7 H -0.000103 -0.044358 0.325672 -0.044552 -0.000235 0.000606 8 H 0.283308 -0.038260 0.011802 -0.003878 0.012767 -0.043107 9 H -0.037409 0.260059 -0.005270 0.008483 0.000478 0.003402 10 H 0.000502 0.008476 -0.005130 0.260329 -0.037797 0.003391 11 H 0.012766 -0.003893 0.011774 -0.038073 0.283563 -0.043193 12 H 0.000718 0.000254 -0.000338 0.000219 0.000589 0.097319 13 H 0.001430 0.000292 0.000031 0.000315 0.001619 -0.068775 14 H -0.002431 0.000386 0.001068 0.000410 -0.002220 0.096405 15 H 0.002298 0.000151 -0.000321 0.000140 0.002130 -0.063515 7 8 9 10 11 12 1 C -0.000103 0.283308 -0.037409 0.000502 0.012766 0.000718 2 C -0.044358 -0.038260 0.260059 0.008476 -0.003893 0.000254 3 C 0.325672 0.011802 -0.005270 -0.005130 0.011774 -0.000338 4 C -0.044552 -0.003878 0.008483 0.260329 -0.038073 0.000219 5 C -0.000235 0.012767 0.000478 -0.037797 0.283563 0.000589 6 N 0.000606 -0.043107 0.003402 0.003391 -0.043193 0.097319 7 H 0.764372 -0.000102 0.001153 0.001166 -0.000102 0.000000 8 H -0.000102 0.676731 0.007000 0.000002 -0.000015 -0.002429 9 H 0.001153 0.007000 0.691849 -0.000069 0.000002 -0.000017 10 H 0.001166 0.000002 -0.000069 0.691764 0.006989 -0.000017 11 H -0.000102 -0.000015 0.000002 0.006989 0.676359 -0.002479 12 H 0.000000 -0.002429 -0.000017 -0.000017 -0.002479 0.468498 13 H 0.000000 0.000841 0.000004 0.000005 0.000891 0.275332 14 H 0.000007 -0.000436 0.000000 0.000000 -0.000437 -0.000634 15 H -0.000001 0.000051 0.000001 0.000001 0.000057 0.000167 13 14 15 1 C 0.001430 -0.002431 0.002298 2 C 0.000292 0.000386 0.000151 3 C 0.000031 0.001068 -0.000321 4 C 0.000315 0.000410 0.000140 5 C 0.001619 -0.002220 0.002130 6 N -0.068775 0.096405 -0.063515 7 H 0.000000 0.000007 -0.000001 8 H 0.000841 -0.000436 0.000051 9 H 0.000004 0.000000 0.000001 10 H 0.000005 0.000000 0.000001 11 H 0.000891 -0.000437 0.000057 12 H 0.275332 -0.000634 0.000167 13 H 1.094285 0.000189 -0.000062 14 H 0.000189 0.470001 0.274971 15 H -0.000062 0.274971 1.085342 Mulliken atomic charges: 1 1 C -0.357995 2 C -0.289283 3 C -0.420039 4 C -0.289949 5 C -0.357418 6 N -0.331770 7 H -0.003522 8 H 0.095723 9 H 0.070334 10 H 0.070391 11 H 0.095792 12 H 0.162821 13 H -0.306398 14 H 0.162723 15 H -0.301409 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.262272 2 C -0.218949 3 C -0.423562 4 C -0.219558 5 C -0.261626 6 N -0.614034 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= -2.00000 Electronic spatial extent (au): = 1135.9693 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.9775 Y= -1.2957 Z= 0.7426 Tot= 15.0517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.6118 YY= -58.0391 ZZ= -85.2853 XY= 1.2508 XZ= 9.9131 YZ= -3.1148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6331 YY= 15.9396 ZZ= -11.3065 XY= 1.2508 XZ= 9.9131 YZ= -3.1148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -298.0648 YYY= -6.5174 ZZZ= 24.0153 XYY= -94.9128 XXY= 8.3808 XXZ= 27.5035 XZZ= -136.8210 YZZ= -16.6644 YYZ= 14.8574 XYZ= -10.3446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1241.1967 YYYY= -219.6322 ZZZZ= -927.6617 XXXY= -0.1569 XXXZ= 104.5707 YYYX= -40.5005 YYYZ= -16.7267 ZZZX= 137.7112 ZZZY= -7.8759 XXYY= -255.0171 XXZZ= -410.0276 YYZZ= -213.6479 XXYZ= -43.8332 YYXZ= 53.3712 ZZXY= -5.7437 N-N= 2.248112601806D+02 E-N=-1.048405817594D+03 KE= 2.487829313816D+02 Orbital energies and kinetic energies (alpha): 1 2 20 O 0.05710 1.36947 21 O 0.11695 1.06866 22 O 0.12553 1.65057 23 O 0.15041 1.21438 24 O 0.28085 1.30432 25 V 0.37025 1.20081 26 V 0.44786 1.16901 27 V 0.45707 0.93901 28 V 0.48437 1.25271 29 V 0.48446 1.05819 Total kinetic energy from orbitals= 2.487829313816D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 8 18:08:47 2008, MaxMem= 62914560 cpu: 0.6 (Enter /usr/local/gaussian/g03/l9999.exe) 1\1\GINC-M36\FOpt\RB3LYP\LANL2DZ\C5H9N1(2-)\VNAMENSKIY\08-Jun-2008\0\\ #P B3LYP/LANL2DZ OPT nosymm Freq=Raman Pop=Regular Geom=AllCheck Guess =Read\\pyridine4Hm2\\-2,1\C,0.6062128185,-0.4108137733,-0.6361992348\C ,0.2715828461,-0.4171394819,0.7055167206\C,1.1627093287,0.0929474352,1 .8153796267\C,2.456053021,0.5568338936,1.1837407684\C,2.7205079009,0.5 317357518,-0.1733412469\N,1.8555742408,0.0247601883,-1.2090095761\H,1. 3268468215,-0.6699799034,2.6189566065\H,-0.1496449351,-0.6980818984,-1 .3868046264\H,-0.7558678279,-0.7439557843,0.9549440876\H,3.2225564247, 1.0310303627,1.8257681939\H,3.646344564,0.9944085927,-0.5556022943\H,1 .655752689,1.2346080357,-2.7128287582\H,1.5838728815,1.736699483,-3.33 99553977\H,2.7081860396,-1.3429037449,-2.3533541759\H,3.0462661866,-1. 8967661567,-2.8262216934\\Version=AM64L-G03RevD.01\HF=-250.3233757\RMS D=4.943e-09\RMSF=1.274e-04\Thermal=0.\Dipole=0.0703801,-0.350399,0.385 2225\PG=C01 [X(C5H9N1)]\\@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Leave Link 9999 at Sun Jun 8 18:08:58 2008, MaxMem= 62914560 cpu: 0.5 Job cpu time: 0 days 0 hours 10 minutes 9.4 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Jun 8 18:09:07 2008. (Enter /usr/local/gaussian/g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,28=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 Sun Jun 8 18:09:08 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l101.exe) ------------ pyridine4Hm2 ------------ Redundant internal coordinates taken from checkpoint file: pyridine4Hm2.chk Charge = -2 Multiplicity = 1 C,0,0.6062128185,-0.4108137733,-0.6361992348 C,0,0.2715828461,-0.4171394819,0.7055167206 C,0,1.1627093287,0.0929474352,1.8153796267 C,0,2.456053021,0.5568338936,1.1837407684 C,0,2.7205079009,0.5317357518,-0.1733412469 N,0,1.8555742408,0.0247601883,-1.2090095761 H,0,1.3268468215,-0.6699799034,2.6189566065 H,0,-0.1496449351,-0.6980818984,-1.3868046264 H,0,-0.7558678279,-0.7439557843,0.9549440876 H,0,3.2225564247,1.0310303627,1.8257681939 H,0,3.646344564,0.9944085927,-0.5556022943 H,0,1.655752689,1.2346080357,-2.7128287582 H,0,1.5838728815,1.736699483,-3.3399553977 H,0,2.7081860396,-1.3429037449,-2.3533541759 H,0,3.0462661866,-1.8967661567,-2.8262216934 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 Sun Jun 8 18:09:17 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) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4418 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1033 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.8498 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.512 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.1067 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5122 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1201 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3828 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1066 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4414 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1033 calculate D2E/DX2 analytically ! ! R13 R(5,14) 2.8752 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.9404 calculate D2E/DX2 analytically ! ! R15 R(6,14) 1.9766 calculate D2E/DX2 analytically ! ! R16 R(12,13) 0.8066 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.8029 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 126.6236 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.5464 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 113.7051 calculate D2E/DX2 analytically ! ! A4 A(8,1,12) 84.6575 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 124.6147 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 116.4048 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 118.7756 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 107.5147 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 112.5307 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 112.5348 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 124.6034 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 118.7842 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 116.403 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 126.6371 calculate D2E/DX2 analytically ! ! A15 A(4,5,11) 119.5293 calculate D2E/DX2 analytically ! ! A16 A(6,5,11) 113.7078 calculate D2E/DX2 analytically ! ! A17 A(11,5,14) 90.8203 calculate D2E/DX2 analytically ! ! A18 A(1,6,5) 109.9237 calculate D2E/DX2 analytically ! ! A19 A(1,6,14) 113.2508 calculate D2E/DX2 analytically ! ! A20 A(5,6,12) 113.5367 calculate D2E/DX2 analytically ! ! A21 A(12,6,14) 91.556 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 153.2757 calculate D2E/DX2 analytically ! ! A23 A(6,12,13) 179.1907 calculate D2E/DX2 analytically ! ! A24 A(5,14,15) 153.4438 calculate D2E/DX2 analytically ! ! A25 A(6,14,15) 179.1694 calculate D2E/DX2 analytically ! ! A26 L(2,1,12,8,-2) 150.3652 calculate D2E/DX2 analytically ! ! A27 L(4,5,14,11,-2) 151.1668 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 2.4963 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 177.2116 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -173.1725 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 1.5428 calculate D2E/DX2 analytically ! ! D5 D(3,2,12,13) -111.4166 calculate D2E/DX2 analytically ! ! D6 D(9,2,12,13) 40.567 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.8427 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,14) 125.4283 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 173.0424 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,14) -58.6866 calculate D2E/DX2 analytically ! ! D11 D(8,1,12,13) 39.6421 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,4) -1.456 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,7) -125.9278 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,4) -176.0555 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,7) 59.4728 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) 1.4496 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,10) 175.9914 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,5) 125.9189 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,10) -59.5393 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) -2.4832 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,11) 173.1682 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -177.1426 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) -1.4912 calculate D2E/DX2 analytically ! ! D24 D(3,4,14,15) -109.0125 calculate D2E/DX2 analytically ! ! D25 D(10,4,14,15) 49.8239 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,1) 2.8366 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,12) 131.8952 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) -173.0312 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) -43.9727 calculate D2E/DX2 analytically ! ! D30 D(11,5,14,15) 51.0684 calculate D2E/DX2 analytically ! ! D31 D(5,6,12,13) 61.8169 calculate D2E/DX2 analytically ! ! D32 D(14,6,12,13) -54.852 calculate D2E/DX2 analytically ! ! D33 D(1,6,14,15) 71.343 calculate D2E/DX2 analytically ! ! D34 D(12,6,14,15) -45.7122 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 Sun Jun 8 18:09:18 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 Sun Jun 8 18:09:20 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 0.606213 -0.410814 -0.636199 2 6 0 0.271583 -0.417139 0.705517 3 6 0 1.162709 0.092947 1.815380 4 6 0 2.456053 0.556834 1.183741 5 6 0 2.720508 0.531736 -0.173341 6 7 0 1.855574 0.024760 -1.209010 7 1 0 1.326847 -0.669980 2.618957 8 1 0 -0.149645 -0.698082 -1.386805 9 1 0 -0.755868 -0.743956 0.954944 10 1 0 3.222556 1.031030 1.825768 11 1 0 3.646345 0.994409 -0.555602 12 1 0 1.655753 1.234608 -2.712829 13 1 0 1.583873 1.736699 -3.339955 14 1 0 2.708186 -1.342904 -2.353354 15 1 0 3.046266 -1.896766 -2.826222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382830 0.000000 3 C 2.563923 1.511982 0.000000 4 C 2.769555 2.439105 1.512249 0.000000 5 C 2.360695 2.769475 2.564036 1.382837 0.000000 6 N 1.441784 2.523829 3.103489 2.523674 1.441438 7 H 3.344028 2.199719 1.120150 2.200005 3.344150 8 H 1.103292 2.152712 3.549927 3.869390 3.350033 9 H 2.120845 1.106652 2.263116 3.472872 3.871125 10 H 3.871105 3.472809 2.263422 1.106611 2.120799 11 H 3.350156 3.869355 3.550019 2.152575 1.103342 12 H 2.849796 4.040951 4.695865 4.035234 2.841959 13 H 3.588583 4.767281 5.427410 4.755692 3.573699 14 H 2.869792 4.018802 4.672099 4.022886 2.875219 15 H 3.599738 4.728778 5.389917 4.737964 3.611304 6 7 8 9 10 6 N 0.000000 7 H 3.926263 0.000000 8 H 2.138929 4.269302 0.000000 9 H 3.477535 2.666854 2.419380 0.000000 10 H 3.477225 2.667639 4.968118 4.442608 0.000000 11 H 2.138695 4.269436 4.238509 4.968212 2.419062 12 H 1.940395 5.671293 2.958562 4.814892 4.805744 13 H 2.746905 6.431703 3.570440 5.483995 5.465158 14 H 1.976607 5.204306 3.084998 4.827343 4.833757 15 H 2.779458 5.840494 3.704405 5.484743 5.499462 11 12 13 14 15 11 H 0.000000 12 H 2.945128 0.000000 13 H 3.543643 0.806567 0.000000 14 H 3.094363 2.807206 3.423656 0.000000 15 H 3.724876 3.428103 3.950264 0.802911 0.000000 Symmetry turned off by external request. Stoichiometry C5H9N(2-) Framework group C1[X(C5H9N)] Deg. of freedom 39 Full point group C1 Rotational constants (GHZ): 5.0177953 3.4141588 2.2604815 Leave Link 202 at Sun Jun 8 18:09:21 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.8112601806 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 Sun Jun 8 18:09:23 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= 1175 LenP2D= 6031. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:09:25 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jun 8 18:09:26 2008, MaxMem= 62914560 cpu: 0.0 (Enter /usr/local/gaussian/g03/l401.exe) Initial guess read from the checkpoint file: pyridine4Hm2.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jun 8 18:09:28 2008, MaxMem= 62914560 cpu: 0.4 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.323375733096 DIIS: error= 1.98D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.323375733096 IErMin= 1 ErrMin= 1.98D-09 ErrMax= 1.98D-09 EMaxC= 1.00D-01 BMatC= 2.62D-16 BMatP= 2.62D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.01D-09 MaxDP=1.27D-08 OVMax= 1.95D-08 SCF Done: E(RB+HF-LYP) = -250.323375733 A.U. after 1 cycles Convg = 0.1012D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487829314006D+02 PE=-1.048405817613D+03 EE= 3.244882502991D+02 Leave Link 502 at Sun Jun 8 18:09:31 2008, MaxMem= 62914560 cpu: 4.3 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 **** Warning!!: The smallest alpha delta epsilon is 0.89396967D-01 Leave Link 801 at Sun Jun 8 18:09:33 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= 1175 LenP2D= 6031. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 8 18:09:34 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 Sun Jun 8 18:09:36 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 Sun Jun 8 18:10:21 2008, MaxMem= 62914560 cpu: 87.9 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell 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= 4258591. 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. 45 vectors were produced by pass 4. 21 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.20D-15 Conv= 1.00D-12. Inverted reduced A of dimension 249 with in-core refinement. Isotropic polarizability for W= 0.000000 89.98 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 8 18:10:58 2008, MaxMem= 62914560 cpu: 69.9 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -13.90670 -9.83670 -9.83665 -9.81609 -9.81600 Alpha occ. eigenvalues -- -9.76977 -0.49784 -0.36839 -0.36502 -0.23345 Alpha occ. eigenvalues -- -0.21238 -0.12341 -0.09621 -0.08505 -0.08032 Alpha occ. eigenvalues -- -0.05914 -0.03361 -0.00197 0.04154 0.05710 Alpha occ. eigenvalues -- 0.11695 0.12553 0.15041 0.28085 Alpha virt. eigenvalues -- 0.37025 0.44786 0.45707 0.48437 0.48446 Alpha virt. eigenvalues -- 0.48917 0.51081 0.51184 0.51608 0.57829 Alpha virt. eigenvalues -- 0.58062 0.60125 0.61047 0.66115 0.66119 Alpha virt. eigenvalues -- 0.66817 0.69739 0.71848 0.75584 0.76487 Alpha virt. eigenvalues -- 0.77620 0.77634 0.79725 0.81284 0.86204 Alpha virt. eigenvalues -- 0.90155 0.92169 0.95033 0.95494 1.01523 Alpha virt. eigenvalues -- 1.06870 1.07799 1.07985 1.21922 1.23399 Alpha virt. eigenvalues -- 1.24996 1.37025 1.41103 1.43752 1.44923 Alpha virt. eigenvalues -- 1.49833 1.50940 1.55096 1.60091 1.62965 Alpha virt. eigenvalues -- 1.69909 1.73397 2.04219 Molecular Orbital Coefficients 20 21 22 23 24 O O O O O EIGENVALUES -- 0.05710 0.11695 0.12553 0.15041 0.28085 1 1 C 1S -0.00809 -0.00056 -0.02622 0.00625 -0.01269 2 2S 0.01712 0.00088 0.06394 -0.01071 0.02451 3 3S 0.03704 0.00077 0.09374 -0.03613 0.11727 4 4PX 0.17956 -0.10600 0.15710 0.01836 0.05052 5 4PY 0.05211 0.34029 0.00327 0.07598 -0.19134 6 4PZ 0.03335 -0.01718 -0.12712 -0.08503 0.04190 7 5PX 0.08187 -0.03975 0.00664 0.01226 0.01863 8 5PY 0.02308 0.16698 -0.02413 0.07871 -0.15406 9 5PZ 0.02416 0.00261 0.08230 -0.01217 0.02356 10 2 C 1S 0.02507 -0.00032 0.02460 -0.00940 0.00392 11 2S -0.04897 0.00338 -0.05316 0.02972 -0.02189 12 3S -0.12813 -0.01145 -0.15349 -0.04965 0.10258 13 4PX -0.24693 -0.11478 -0.06262 0.10540 0.03948 14 4PY -0.11437 0.31238 0.02985 -0.21696 -0.17195 15 4PZ -0.16642 -0.03746 0.14077 0.12269 -0.01267 16 5PX -0.09935 -0.04418 0.00614 0.00281 0.11480 17 5PY -0.03956 0.15251 0.04185 -0.18786 -0.13978 18 5PZ -0.07444 -0.01971 0.07601 0.01069 0.08709 19 3 C 1S -0.00003 -0.00001 -0.00816 0.03759 -0.04124 20 2S 0.00005 0.00002 0.02573 -0.09492 0.11338 21 3S 0.00016 0.00003 -0.03409 0.00411 0.00137 22 4PX 0.32520 -0.00127 -0.04060 0.15218 -0.18631 23 4PY 0.14512 -0.00052 0.08423 -0.24704 0.33701 24 4PZ 0.07102 0.00007 0.01414 -0.19192 0.16474 25 5PX 0.02435 0.00809 -0.01978 0.08166 -0.22304 26 5PY 0.01089 0.00362 0.02302 -0.08332 0.38114 27 5PZ 0.00529 0.00191 0.04507 -0.20436 0.23876 28 4 C 1S -0.02509 0.00013 0.02458 -0.00939 0.00396 29 2S 0.04900 -0.00301 -0.05320 0.02977 -0.02182 30 3S 0.12828 0.01300 -0.15278 -0.05044 0.10034 31 4PX -0.28967 0.14119 -0.03191 0.04895 0.10388 32 4PY 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0.00414 51 4PZ 0.01446 0.02198 0.00688 0.00174 0.00387 52 5PX -0.00194 -0.00907 -0.00176 -0.00207 -0.00125 53 5PY -0.00455 -0.00283 -0.00314 -0.01343 -0.00318 54 5PZ 0.00240 -0.00143 0.00318 -0.00049 0.01147 55 7 H 1S 0.00000 0.00000 -0.00008 -0.00060 0.00051 56 2S -0.00034 0.00043 0.00013 -0.00352 0.00188 57 8 H 1S 0.00000 0.00000 0.00108 0.00021 0.00025 58 2S 0.00016 0.00034 0.00535 0.00050 0.00106 59 9 H 1S 0.00000 0.00000 -0.00018 -0.00008 0.00004 60 2S 0.00001 -0.00002 0.00005 -0.00038 0.00015 61 10 H 1S 0.00001 -0.00167 -0.00343 -0.00080 0.00156 62 2S 0.00133 -0.01476 -0.00543 0.00099 0.01208 63 11 H 1S 0.02097 0.01500 0.02654 0.00705 0.00137 64 2S 0.01859 0.01793 0.01532 0.00938 0.00097 65 12 H 1S -0.00001 -0.00004 -0.00041 0.00005 0.00156 66 2S -0.00005 -0.00154 -0.00288 -0.00051 0.00572 67 13 H 1S 0.00000 0.00000 -0.00001 0.00004 0.00016 68 2S -0.00005 0.00030 0.00072 0.00073 -0.00029 69 14 H 1S -0.00002 -0.00002 0.00000 -0.00023 0.00125 70 2S -0.00100 -0.00075 0.00000 -0.00323 0.00639 71 15 H 1S 0.00000 0.00000 0.00001 0.00004 0.00006 72 2S 0.00012 0.00016 0.00010 0.00166 -0.00143 46 47 48 49 50 46 6 N 1S 2.09703 47 2S -0.05137 0.45890 48 3S -0.04369 0.36180 0.50488 49 4PX 0.00000 0.00000 0.00000 0.58292 50 4PY 0.00000 0.00000 0.00000 0.00000 0.75246 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 5PX 0.00000 0.00000 0.00000 0.03613 0.00000 53 5PY 0.00000 0.00000 0.00000 0.00000 0.20433 54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 2S 0.00000 0.00000 0.00023 0.00000 0.00001 57 8 H 1S 0.00000 -0.00013 -0.00239 -0.00066 -0.00008 58 2S 0.00032 -0.00470 -0.01965 -0.00947 -0.00007 59 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 60 2S 0.00000 0.00001 -0.00016 0.00004 0.00004 61 10 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 62 2S 0.00000 0.00001 -0.00015 0.00001 -0.00004 63 11 H 1S 0.00000 -0.00013 -0.00239 -0.00060 -0.00018 64 2S 0.00032 -0.00471 -0.01966 -0.00803 -0.00381 65 12 H 1S 0.00000 0.00004 -0.00021 0.00003 0.00080 66 2S -0.00034 0.00466 0.01694 0.00030 0.00995 67 13 H 1S 0.00000 0.00000 -0.00053 0.00000 -0.00002 68 2S 0.00007 -0.00155 -0.01132 -0.00011 -0.00371 69 14 H 1S 0.00000 0.00002 -0.00039 0.00027 0.00077 70 2S -0.00031 0.00432 0.01519 0.00458 0.01209 71 15 H 1S 0.00000 0.00000 -0.00046 -0.00001 -0.00002 72 2S 0.00006 -0.00135 -0.01008 -0.00156 -0.00418 51 52 53 54 55 51 4PZ 0.69308 52 5PX 0.00000 0.06353 53 5PY 0.00000 0.00000 0.26417 54 5PZ 0.14110 0.00000 0.00000 0.12546 55 7 H 1S 0.00000 -0.00001 0.00002 0.00002 0.20708 56 2S -0.00001 -0.00010 0.00032 0.00013 0.14995 57 8 H 1S -0.00003 -0.00108 0.00018 -0.00054 0.00000 58 2S -0.00077 -0.00624 0.00420 -0.00199 0.00000 59 9 H 1S 0.00000 0.00010 0.00004 0.00004 0.00000 60 2S 0.00024 0.00087 0.00068 0.00150 0.00002 61 10 H 1S 0.00000 0.00007 -0.00001 0.00011 0.00000 62 2S 0.00035 0.00080 -0.00048 0.00272 0.00002 63 11 H 1S 0.00001 -0.00219 -0.00100 0.00173 0.00000 64 2S 0.00152 -0.00318 -0.00754 0.00663 0.00000 65 12 H 1S 0.00089 0.00022 0.00304 0.00038 0.00000 66 2S 0.01482 0.00112 0.02362 0.02107 0.00000 67 13 H 1S -0.00004 -0.00004 -0.00148 -0.00216 0.00000 68 2S -0.00529 -0.00078 -0.01985 -0.02195 0.00000 69 14 H 1S 0.00035 0.00088 0.00337 -0.00040 0.00000 70 2S 0.00749 0.00968 0.02980 0.00869 0.00000 71 15 H 1S -0.00002 -0.00060 -0.00162 -0.00100 0.00000 72 2S -0.00256 -0.00779 -0.02278 -0.00953 0.00000 56 57 58 59 60 56 2S 0.25739 57 8 H 1S 0.00000 0.21453 58 2S -0.00010 0.12581 0.21059 59 9 H 1S -0.00011 -0.00002 0.00024 0.21238 60 2S 0.00125 0.00018 0.00660 0.12977 0.21992 61 10 H 1S -0.00011 0.00000 0.00000 0.00000 0.00000 62 2S 0.00126 0.00000 0.00000 0.00000 -0.00007 63 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00010 0.00000 -0.00001 0.00000 0.00000 65 12 H 1S 0.00000 0.00000 -0.00012 0.00000 0.00000 66 2S 0.00000 -0.00006 -0.00224 0.00000 -0.00002 67 13 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 68 2S 0.00000 0.00001 0.00082 0.00000 0.00000 69 14 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 70 2S 0.00001 -0.00001 -0.00039 0.00000 0.00000 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00005 0.00000 0.00000 61 62 63 64 65 61 10 H 1S 0.21238 62 2S 0.12975 0.21988 63 11 H 1S -0.00002 0.00018 0.21452 64 2S 0.00024 0.00659 0.12578 0.21028 65 12 H 1S 0.00000 0.00000 0.00000 -0.00013 0.17180 66 2S 0.00000 -0.00002 -0.00006 -0.00229 0.08492 67 13 H 1S 0.00000 0.00000 0.00000 0.00001 0.06799 68 2S 0.00000 0.00000 0.00002 0.00087 0.10576 69 14 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00000 70 2S 0.00000 0.00000 -0.00001 -0.00039 -0.00007 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00005 0.00001 66 67 68 69 70 66 2S 0.12686 67 13 H 1S 0.04655 0.20224 68 2S 0.05503 0.20111 0.48982 69 14 H 1S -0.00006 0.00000 0.00001 0.17283 70 2S -0.00050 0.00000 0.00019 0.08445 0.12828 71 15 H 1S 0.00000 0.00000 0.00000 0.06921 0.04640 72 2S 0.00016 0.00000 -0.00006 0.10675 0.05261 71 72 71 15 H 1S 0.20276 72 2S 0.19976 0.48306 Gross orbital populations: 1 1 1 C 1S 1.99811 2 2S 0.74189 3 3S 0.44715 4 4PX 0.83155 5 4PY 0.81341 6 4PZ 0.90556 7 5PX 0.13667 8 5PY 0.32711 9 5PZ 0.15655 10 2 C 1S 1.99814 11 2S 0.74005 12 3S 0.47396 13 4PX 0.85336 14 4PY 0.78806 15 4PZ 0.91339 16 5PX 0.13516 17 5PY 0.36697 18 5PZ 0.02019 19 3 C 1S 1.99811 20 2S 0.71781 21 3S 0.46083 22 4PX 0.81322 23 4PY 0.90049 24 4PZ 0.82818 25 5PX 0.12772 26 5PY 0.31916 27 5PZ 0.25452 28 4 C 1S 1.99814 29 2S 0.73997 30 3S 0.47406 31 4PX 0.86482 32 4PY 0.79784 33 4PZ 0.89223 34 5PX 0.16222 35 5PY 0.30344 36 5PZ 0.05721 37 5 C 1S 1.99811 38 2S 0.74196 39 3S 0.44707 40 4PX 0.84518 41 4PY 0.80896 42 4PZ 0.89635 43 5PX 0.18420 44 5PY 0.30168 45 5PZ 0.13390 46 6 N 1S 1.99870 47 2S 0.83528 48 3S 0.82484 49 4PX 0.89032 50 4PY 1.04010 51 4PZ 1.00911 52 5PX 0.05886 53 5PY 0.37043 54 5PZ 0.30412 55 7 H 1S 0.52029 56 2S 0.48323 57 8 H 1S 0.53139 58 2S 0.37289 59 9 H 1S 0.52836 60 2S 0.40131 61 10 H 1S 0.52836 62 2S 0.40125 63 11 H 1S 0.53137 64 2S 0.37284 65 12 H 1S 0.43739 66 2S 0.39978 67 13 H 1S 0.51400 68 2S 0.79240 69 14 H 1S 0.43954 70 2S 0.39774 71 15 H 1S 0.51467 72 2S 0.78674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.605950 0.521388 -0.182197 -0.003658 -0.189148 0.344581 2 C 0.521388 5.412250 0.319282 -0.052794 -0.003393 -0.090557 3 C -0.182197 0.319282 5.804594 0.319559 -0.182838 0.002352 4 C -0.003658 -0.052794 0.319559 5.412545 0.521527 -0.090622 5 C -0.189148 -0.003393 -0.182838 0.521527 5.605949 0.344429 6 N 0.344581 -0.090557 0.002352 -0.090622 0.344429 6.839055 7 H -0.000103 -0.044358 0.325672 -0.044552 -0.000235 0.000606 8 H 0.283308 -0.038260 0.011802 -0.003878 0.012767 -0.043107 9 H -0.037409 0.260059 -0.005270 0.008483 0.000478 0.003402 10 H 0.000502 0.008476 -0.005130 0.260329 -0.037797 0.003391 11 H 0.012766 -0.003893 0.011774 -0.038073 0.283563 -0.043193 12 H 0.000718 0.000254 -0.000338 0.000219 0.000589 0.097319 13 H 0.001430 0.000292 0.000031 0.000315 0.001619 -0.068775 14 H -0.002431 0.000386 0.001068 0.000410 -0.002220 0.096405 15 H 0.002298 0.000151 -0.000321 0.000140 0.002130 -0.063515 7 8 9 10 11 12 1 C -0.000103 0.283308 -0.037409 0.000502 0.012766 0.000718 2 C -0.044358 -0.038260 0.260059 0.008476 -0.003893 0.000254 3 C 0.325672 0.011802 -0.005270 -0.005130 0.011774 -0.000338 4 C -0.044552 -0.003878 0.008483 0.260329 -0.038073 0.000219 5 C -0.000235 0.012767 0.000478 -0.037797 0.283563 0.000589 6 N 0.000606 -0.043107 0.003402 0.003391 -0.043193 0.097319 7 H 0.764372 -0.000102 0.001153 0.001166 -0.000102 0.000000 8 H -0.000102 0.676731 0.007000 0.000002 -0.000015 -0.002429 9 H 0.001153 0.007000 0.691849 -0.000069 0.000002 -0.000017 10 H 0.001166 0.000002 -0.000069 0.691764 0.006989 -0.000017 11 H -0.000102 -0.000015 0.000002 0.006989 0.676359 -0.002479 12 H 0.000000 -0.002429 -0.000017 -0.000017 -0.002479 0.468498 13 H 0.000000 0.000841 0.000004 0.000005 0.000891 0.275332 14 H 0.000007 -0.000436 0.000000 0.000000 -0.000437 -0.000634 15 H -0.000001 0.000051 0.000001 0.000001 0.000057 0.000167 13 14 15 1 C 0.001430 -0.002431 0.002298 2 C 0.000292 0.000386 0.000151 3 C 0.000031 0.001068 -0.000321 4 C 0.000315 0.000410 0.000140 5 C 0.001619 -0.002220 0.002130 6 N -0.068775 0.096405 -0.063515 7 H 0.000000 0.000007 -0.000001 8 H 0.000841 -0.000436 0.000051 9 H 0.000004 0.000000 0.000001 10 H 0.000005 0.000000 0.000001 11 H 0.000891 -0.000437 0.000057 12 H 0.275332 -0.000634 0.000167 13 H 1.094285 0.000189 -0.000062 14 H 0.000189 0.470001 0.274971 15 H -0.000062 0.274971 1.085342 Mulliken atomic charges: 1 1 C -0.357995 2 C -0.289283 3 C -0.420039 4 C -0.289949 5 C -0.357418 6 N -0.331770 7 H -0.003522 8 H 0.095723 9 H 0.070334 10 H 0.070391 11 H 0.095792 12 H 0.162821 13 H -0.306398 14 H 0.162723 15 H -0.301409 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.262272 2 C -0.218949 3 C -0.423562 4 C -0.219558 5 C -0.261626 6 N -0.614034 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= -2.00000 APT atomic charges: 1 1 C 0.169820 2 C 0.051638 3 C -0.827082 4 C 0.050130 5 C 0.170938 6 N -1.162257 7 H -0.091173 8 H -0.087972 9 H -0.108520 10 H -0.108161 11 H -0.088158 12 H 0.590302 13 H -0.571729 14 H 0.587538 15 H -0.575314 Sum of APT charges= -2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.081848 2 C -0.056882 3 C -0.918255 4 C -0.058031 5 C 0.082780 6 N -1.131460 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= -2.00000 Electronic spatial extent (au): = 1135.9693 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.9775 Y= -1.2957 Z= 0.7427 Tot= 15.0517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.6118 YY= -58.0391 ZZ= -85.2853 XY= 1.2508 XZ= 9.9131 YZ= -3.1148 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6331 YY= 15.9396 ZZ= -11.3065 XY= 1.2508 XZ= 9.9131 YZ= -3.1148 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -298.0648 YYY= -6.5174 ZZZ= 24.0153 XYY= -94.9128 XXY= 8.3808 XXZ= 27.5035 XZZ= -136.8210 YZZ= -16.6644 YYZ= 14.8574 XYZ= -10.3446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1241.1967 YYYY= -219.6322 ZZZZ= -927.6617 XXXY= -0.1570 XXXZ= 104.5707 YYYX= -40.5005 YYYZ= -16.7267 ZZZX= 137.7112 ZZZY= -7.8759 XXYY= -255.0171 XXZZ= -410.0276 YYZZ= -213.6479 XXYZ= -43.8332 YYXZ= 53.3712 ZZXY= -5.7437 N-N= 2.248112601806D+02 E-N=-1.048405817705D+03 KE= 2.487829314006D+02 Orbital energies and kinetic energies (alpha): 1 2 20 O 0.05710 1.36947 21 O 0.11695 1.06866 22 O 0.12553 1.65057 23 O 0.15041 1.21438 24 O 0.28085 1.30432 25 V 0.37025 1.20081 26 V 0.44786 1.16901 27 V 0.45707 0.93901 28 V 0.48437 1.25271 29 V 0.48446 1.05819 Total kinetic energy from orbitals= 2.487829314006D+02 Exact polarizability: 74.261 6.213 58.158 -15.989 4.381 137.534 Approx polarizability: 104.634 11.258 73.705 -32.263 9.270 231.257 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 8 18:10:59 2008, MaxMem= 62914560 cpu: 0.6 (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= 7891. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 Leave Link 701 at Sun Jun 8 18:11:01 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jun 8 18:11:02 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 Sun Jun 8 18:12:06 2008, MaxMem= 62914560 cpu: 124.4 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-5.89258732D+00-5.09773784D-01 2.92181229D-01 Polarizability= 7.42607818D+01 6.21308366D+00 5.81580158D+01 -1.59887288D+01 4.38063000D+00 1.37534032D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037797 0.000048074 -0.000034124 2 6 -0.000019916 -0.000004340 0.000008527 3 6 0.000036173 -0.000011788 -0.000030391 4 6 -0.000035305 -0.000020340 -0.000010488 5 6 0.000050390 0.000042723 0.000042516 6 7 -0.000030544 -0.000090203 -0.000166849 7 1 -0.000008737 0.000008910 0.000001972 8 1 -0.000015933 -0.000010742 0.000014941 9 1 0.000001651 0.000004156 -0.000008219 10 1 0.000006980 -0.000011373 0.000018759 11 1 0.000003257 -0.000004662 0.000009669 12 1 0.000099514 0.000412491 0.000338480 13 1 -0.000051193 -0.000279821 -0.000232492 14 1 -0.000219901 -0.000292769 0.000175204 15 1 0.000145766 0.000209685 -0.000127505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412491 RMS 0.000127361 Leave Link 716 at Sun Jun 8 18:12:08 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 Sun Jun 8 18:12:09 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 0.0019 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.8112601806 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 Sun Jun 8 18:12:11 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= 1175 LenP2D= 6031. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:12:13 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 225.0704328127 hartrees. Leave Link 303 at Sun Jun 8 18:12:14 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. Leave Link 401 at Sun Jun 8 18:12:16 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.334511109346 DIIS: error= 7.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.334511109346 IErMin= 1 ErrMin= 7.58D-04 ErrMax= 7.58D-04 EMaxC= 1.00D-01 BMatC= 4.10D-05 BMatP= 4.10D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.74D-04 MaxDP=5.83D-03 OVMax= 9.85D-03 Cycle 2 Pass 1 IDiag 1: E= -250.334590144618 Delta-E= -0.000079035272 Rises=F Damp=F DIIS: error= 7.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.334590144618 IErMin= 2 ErrMin= 7.24D-04 ErrMax= 7.24D-04 EMaxC= 1.00D-01 BMatC= 3.27D-05 BMatP= 4.10D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.24D-03 Coeff-Com: 0.464D+00 0.536D+00 Coeff-En: 0.135D+00 0.865D+00 Coeff: 0.462D+00 0.538D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.72D-04 MaxDP=2.53D-03 DE=-7.90D-05 OVMax= 5.15D-03 Cycle 3 Pass 1 IDiag 1: E= -250.334621282901 Delta-E= -0.000031138283 Rises=F Damp=F DIIS: error= 7.31D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.334621282901 IErMin= 2 ErrMin= 7.24D-04 ErrMax= 7.31D-04 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 3.27D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.31D-03 Coeff-Com: 0.202D+00 0.393D+00 0.404D+00 Coeff-En: 0.000D+00 0.307D+00 0.693D+00 Coeff: 0.201D+00 0.393D+00 0.406D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=1.15D-03 DE=-3.11D-05 OVMax= 2.81D-03 Cycle 4 Pass 1 IDiag 1: E= -250.334641513509 Delta-E= -0.000020230608 Rises=F Damp=F DIIS: error= 2.09D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.334641513509 IErMin= 4 ErrMin= 2.09D-04 ErrMax= 2.09D-04 EMaxC= 1.00D-01 BMatC= 2.02D-06 BMatP= 1.92D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03 Coeff-Com: 0.920D-01 0.206D+00 0.273D+00 0.429D+00 Coeff-En: 0.000D+00 0.000D+00 0.713D-01 0.929D+00 Coeff: 0.918D-01 0.206D+00 0.273D+00 0.430D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.40D-05 MaxDP=4.12D-04 DE=-2.02D-05 OVMax= 7.00D-04 Cycle 5 Pass 1 IDiag 1: E= -250.334643743797 Delta-E= -0.000002230289 Rises=F Damp=F DIIS: error= 3.49D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.334643743797 IErMin= 5 ErrMin= 3.49D-05 ErrMax= 3.49D-05 EMaxC= 1.00D-01 BMatC= 7.66D-08 BMatP= 2.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.327D-02 0.119D-01 0.302D-01 0.183D+00 0.772D+00 Coeff: 0.327D-02 0.119D-01 0.302D-01 0.183D+00 0.772D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.94D-06 MaxDP=9.04D-05 DE=-2.23D-06 OVMax= 1.66D-04 Cycle 6 Pass 1 IDiag 1: E= -250.334643825432 Delta-E= -0.000000081634 Rises=F Damp=F DIIS: error= 7.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.334643825432 IErMin= 6 ErrMin= 7.68D-06 ErrMax= 7.68D-06 EMaxC= 1.00D-01 BMatC= 8.11D-09 BMatP= 7.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.467D-03 0.306D-02 0.126D-01 0.985D-01 0.456D+00 0.429D+00 Coeff: 0.467D-03 0.306D-02 0.126D-01 0.985D-01 0.456D+00 0.429D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.74D-06 MaxDP=2.92D-05 DE=-8.16D-08 OVMax= 2.59D-05 Cycle 7 Pass 1 IDiag 1: E= -250.334643833725 Delta-E= -0.000000008293 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.334643833725 IErMin= 7 ErrMin= 1.99D-06 ErrMax= 1.99D-06 EMaxC= 1.00D-01 BMatC= 2.08D-10 BMatP= 8.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-03-0.168D-02-0.117D-02-0.505D-02-0.834D-04 0.106D+00 Coeff-Com: 0.903D+00 Coeff: -0.387D-03-0.168D-02-0.117D-02-0.505D-02-0.834D-04 0.106D+00 Coeff: 0.903D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=9.97D-06 DE=-8.29D-09 OVMax= 4.31D-05 Cycle 8 Pass 1 IDiag 1: E= -250.334643834452 Delta-E= -0.000000000727 Rises=F Damp=F DIIS: error= 5.80D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.334643834452 IErMin= 8 ErrMin= 5.80D-07 ErrMax= 5.80D-07 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 2.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.890D-04-0.580D-03-0.824D-03-0.533D-02-0.230D-01-0.248D-01 Coeff-Com: 0.195D+00 0.860D+00 Coeff: -0.890D-04-0.580D-03-0.824D-03-0.533D-02-0.230D-01-0.248D-01 Coeff: 0.195D+00 0.860D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.79D-07 MaxDP=3.35D-06 DE=-7.27D-10 OVMax= 1.64D-05 Cycle 9 Pass 1 IDiag 1: E= -250.334643834555 Delta-E= -0.000000000103 Rises=F Damp=F DIIS: error= 3.09D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.334643834555 IErMin= 9 ErrMin= 3.09D-07 ErrMax= 3.09D-07 EMaxC= 1.00D-01 BMatC= 5.70D-12 BMatP= 2.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.392D-04 0.498D-04-0.207D-04-0.972D-03-0.826D-02-0.382D-01 Coeff-Com: -0.816D-01 0.346D+00 0.782D+00 Coeff: 0.392D-04 0.498D-04-0.207D-04-0.972D-03-0.826D-02-0.382D-01 Coeff: -0.816D-01 0.346D+00 0.782D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.72D-07 MaxDP=1.97D-06 DE=-1.03D-10 OVMax= 9.58D-06 Cycle 10 Pass 1 IDiag 1: E= -250.334643834583 Delta-E= -0.000000000027 Rises=F Damp=F DIIS: error= 1.33D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.334643834583 IErMin=10 ErrMin= 1.33D-07 ErrMax= 1.33D-07 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 5.70D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.371D-04 0.144D-03 0.160D-03 0.467D-03 0.378D-03-0.158D-01 Coeff-Com: -0.820D-01-0.428D-01 0.364D+00 0.776D+00 Coeff: 0.371D-04 0.144D-03 0.160D-03 0.467D-03 0.378D-03-0.158D-01 Coeff: -0.820D-01-0.428D-01 0.364D+00 0.776D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=9.03D-07 DE=-2.73D-11 OVMax= 4.02D-06 Cycle 11 Pass 1 IDiag 1: E= -250.334643834586 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 4.03D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.334643834586 IErMin=11 ErrMin= 4.03D-08 ErrMax= 4.03D-08 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 1.31D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-04 0.474D-04 0.418D-04 0.225D-03 0.585D-03-0.385D-02 Coeff-Com: -0.187D-01-0.195D-01 0.120D+00 0.305D+00 0.616D+00 Coeff: 0.106D-04 0.474D-04 0.418D-04 0.225D-03 0.585D-03-0.385D-02 Coeff: -0.187D-01-0.195D-01 0.120D+00 0.305D+00 0.616D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=1.43D-07 DE=-3.35D-12 OVMax= 1.89D-07 Cycle 12 Pass 1 IDiag 1: E= -250.334643834585 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -250.334643834586 IErMin=12 ErrMin= 3.43D-08 ErrMax= 3.43D-08 EMaxC= 1.00D-01 BMatC= 5.20D-14 BMatP= 1.32D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-05 0.568D-05-0.159D-04 0.698D-04 0.386D-03 0.142D-02 Coeff-Com: 0.385D-02-0.159D-01-0.212D-01 0.844D-03 0.423D+00 0.607D+00 Coeff: -0.158D-05 0.568D-05-0.159D-04 0.698D-04 0.386D-03 0.142D-02 Coeff: 0.385D-02-0.159D-01-0.212D-01 0.844D-03 0.423D+00 0.607D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=7.78D-08 DE= 6.25D-13 OVMax= 3.60D-07 Cycle 13 Pass 1 IDiag 1: E= -250.334643834585 Delta-E= 0.000000000001 Rises=F Damp=F DIIS: error= 1.10D-09 at cycle 13 NSaved= 13. NSaved=13 IEnMin=11 EnMin= -250.334643834586 IErMin=13 ErrMin= 1.10D-09 ErrMax= 1.10D-09 EMaxC= 1.00D-01 BMatC= 1.36D-16 BMatP= 5.20D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.850D-06-0.703D-06-0.567D-05 0.949D-07 0.408D-04 0.379D-03 Coeff-Com: 0.148D-02-0.192D-02-0.727D-02-0.105D-01 0.671D-01 0.900D-01 Coeff-Com: 0.861D+00 Coeff: -0.850D-06-0.703D-06-0.567D-05 0.949D-07 0.408D-04 0.379D-03 Coeff: 0.148D-02-0.192D-02-0.727D-02-0.105D-01 0.671D-01 0.900D-01 Coeff: 0.861D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.09D-10 MaxDP=6.09D-09 DE= 6.82D-13 OVMax= 2.10D-08 SCF Done: E(RB+HF-LYP) = -250.334643835 A.U. after 13 cycles Convg = 0.9090D-09 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487835619519D+02 PE=-1.048670718180D+03 EE= 3.244820795810D+02 Leave Link 502 at Sun Jun 8 18:12:35 2008, MaxMem= 62914560 cpu: 36.2 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 **** Warning!!: The smallest alpha delta epsilon is 0.89118605D-01 Leave Link 801 at Sun Jun 8 18:12:37 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= 1175 LenP2D= 6031. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 8 18:12:38 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 Sun Jun 8 18:12:40 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 Sun Jun 8 18:13:25 2008, MaxMem= 62914560 cpu: 87.3 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 4258276. 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.68D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.744918D+02 2 0.599414D+01 0.583930D+02 3 -0.162762D+02 0.474304D+01 0.137951D+03 Isotropic polarizability for W= 0.000000 90.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 8 18:13:36 2008, MaxMem= 62914560 cpu: 20.6 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -13.91271 -9.84409 -9.84042 -9.82360 -9.81973 Alpha occ. eigenvalues -- -9.77514 -0.50363 -0.37432 -0.37033 -0.23906 Alpha occ. eigenvalues -- -0.21804 -0.12932 -0.10238 -0.09260 -0.08608 Alpha occ. eigenvalues -- -0.06464 -0.03926 -0.00753 0.03566 0.05159 Alpha occ. eigenvalues -- 0.11133 0.11949 0.14478 0.27543 Alpha virt. eigenvalues -- 0.36455 0.44176 0.44999 0.47803 0.47901 Alpha virt. eigenvalues -- 0.48251 0.50403 0.50829 0.51084 0.57151 Alpha virt. eigenvalues -- 0.57593 0.59551 0.60518 0.65413 0.65703 Alpha virt. eigenvalues -- 0.66303 0.69201 0.71273 0.75056 0.75905 Alpha virt. eigenvalues -- 0.77087 0.77132 0.79234 0.80717 0.85603 Alpha virt. eigenvalues -- 0.89592 0.91605 0.94500 0.94929 1.00919 Alpha virt. eigenvalues -- 1.06221 1.07146 1.07425 1.21267 1.22785 Alpha virt. eigenvalues -- 1.24351 1.36486 1.40556 1.43148 1.44376 Alpha virt. eigenvalues -- 1.49282 1.50402 1.54390 1.59410 1.62401 Alpha virt. eigenvalues -- 1.69341 1.72863 2.03628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.593032 0.526951 -0.180024 -0.004309 -0.188457 0.344119 2 C 0.526951 5.394471 0.322057 -0.054559 -0.003476 -0.090248 3 C -0.180024 0.322057 5.791020 0.325172 -0.184128 0.002760 4 C -0.004309 -0.054559 0.325172 5.422864 0.516009 -0.090572 5 C -0.188457 -0.003476 -0.184128 0.516009 5.624553 0.341911 6 N 0.344119 -0.090248 0.002760 -0.090572 0.341911 6.839450 7 H -0.000013 -0.042944 0.323493 -0.044396 -0.000225 0.000617 8 H 0.287472 -0.037157 0.011641 -0.003702 0.012440 -0.043174 9 H -0.036623 0.266170 -0.006444 0.008427 0.000507 0.003366 10 H 0.000442 0.008501 -0.003991 0.254775 -0.039270 0.003436 11 H 0.012991 -0.004004 0.011797 -0.038825 0.278819 -0.043272 12 H 0.000326 0.000227 -0.000328 0.000230 0.000887 0.097046 13 H 0.001432 0.000274 0.000029 0.000335 0.001677 -0.068777 14 H -0.002791 0.000300 0.001116 0.000500 -0.002592 0.100328 15 H 0.002262 0.000158 -0.000328 0.000131 0.002407 -0.064533 7 8 9 10 11 12 1 C -0.000013 0.287472 -0.036623 0.000442 0.012991 0.000326 2 C -0.042944 -0.037157 0.266170 0.008501 -0.004004 0.000227 3 C 0.323493 0.011641 -0.006444 -0.003991 0.011797 -0.000328 4 C -0.044396 -0.003702 0.008427 0.254775 -0.038825 0.000230 5 C -0.000225 0.012440 0.000507 -0.039270 0.278819 0.000887 6 N 0.000617 -0.043174 0.003366 0.003436 -0.043272 0.097046 7 H 0.766099 -0.000101 0.001120 0.001301 -0.000104 0.000000 8 H -0.000101 0.665571 0.006627 0.000002 -0.000015 -0.002385 9 H 0.001120 0.006627 0.677335 -0.000068 0.000001 -0.000016 10 H 0.001301 0.000002 -0.000068 0.703495 0.007442 -0.000018 11 H -0.000104 -0.000015 0.000001 0.007442 0.688912 -0.002507 12 H 0.000000 -0.002385 -0.000016 -0.000018 -0.002507 0.468372 13 H 0.000000 0.000832 0.000004 0.000005 0.000899 0.276041 14 H 0.000008 -0.000430 0.000000 0.000001 -0.000411 -0.000709 15 H -0.000001 0.000055 0.000001 0.000001 0.000047 0.000186 13 14 15 1 C 0.001432 -0.002791 0.002262 2 C 0.000274 0.000300 0.000158 3 C 0.000029 0.001116 -0.000328 4 C 0.000335 0.000500 0.000131 5 C 0.001677 -0.002592 0.002407 6 N -0.068777 0.100328 -0.064533 7 H 0.000000 0.000008 -0.000001 8 H 0.000832 -0.000430 0.000055 9 H 0.000004 0.000000 0.000001 10 H 0.000005 0.000001 0.000001 11 H 0.000899 -0.000411 0.000047 12 H 0.276041 -0.000709 0.000186 13 H 1.092834 0.000219 -0.000070 14 H 0.000219 0.471594 0.267974 15 H -0.000070 0.267974 1.099798 Mulliken atomic charges: 1 1 C -0.356809 2 C -0.286720 3 C -0.413841 4 C -0.292078 5 C -0.361062 6 N -0.332455 7 H -0.004854 8 H 0.102325 9 H 0.079593 10 H 0.063947 11 H 0.088230 12 H 0.162649 13 H -0.305733 14 H 0.164893 15 H -0.308086 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.254484 2 C -0.207127 3 C -0.418694 4 C -0.228131 5 C -0.272831 6 N -0.618732 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= -2.00000 APT atomic charges: 1 1 C 0.161624 2 C 0.053217 3 C -0.827986 4 C 0.060142 5 C 0.166741 6 N -1.156869 7 H -0.090884 8 H -0.081556 9 H -0.099933 10 H -0.115079 11 H -0.095638 12 H 0.589364 13 H -0.570598 14 H 0.598088 15 H -0.590633 Sum of APT charges= -2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.080068 2 C -0.046716 3 C -0.918870 4 C -0.054937 5 C 0.071103 6 N -1.130648 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= -2.00000 Electronic spatial extent (au): = 1136.8894 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.3347 Y= -1.3250 Z= 0.8201 Tot= 15.4137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.7048 YY= -58.1263 ZZ= -85.3427 XY= 1.2449 XZ= 9.9925 YZ= -3.2514 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3135 YY= 16.2650 ZZ= -10.9514 XY= 1.2449 XZ= 9.9925 YZ= -3.2514 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -302.4439 YYY= -6.4650 ZZZ= 24.6728 XYY= -95.5770 XXY= 8.1555 XXZ= 27.8737 XZZ= -137.9600 YZZ= -16.3408 YYZ= 15.1538 XYZ= -10.8102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1257.5406 YYYY= -220.2608 ZZZZ= -928.5417 XXXY= -1.0713 XXXZ= 105.7412 YYYX= -40.1207 YYYZ= -17.5617 ZZZX= 138.8900 ZZZY= -9.3597 XXYY= -257.2033 XXZZ= -413.7122 YYZZ= -214.4569 XXYZ= -45.4273 YYXZ= 54.1851 ZZXY= -4.7107 N-N= 2.250704328127D+02 E-N=-1.048670718149D+03 KE= 2.487835619519D+02 Exact polarizability: 74.492 5.994 58.393 -16.276 4.743 137.951 Approx polarizability: 105.152 10.920 73.969 -33.002 9.757 232.137 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 8 18:13:38 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-6.03313046D+00-5.21311289D-01 3.22664094D-01 Polarizability= 7.44918371D+01 5.99413923D+00 5.83930252D+01 -1.62761984D+01 4.74303962D+00 1.37951327D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001229254 -0.000519394 0.000593534 2 6 -0.000420420 -0.000180211 -0.000690017 3 6 0.001841462 0.000075839 -0.000563898 4 6 -0.000756642 -0.000914601 0.000779303 5 6 -0.000159006 -0.000525743 -0.000663985 6 7 0.001918980 0.000115158 -0.000487588 7 1 -0.000086290 0.000182001 0.000225494 8 1 0.000429937 0.000189995 0.000481441 9 1 0.000831310 0.000363560 -0.000161932 10 1 0.000500503 0.000369810 0.000418951 11 1 0.000574814 0.000575547 -0.000274251 12 1 -0.000099898 0.000470464 0.000313699 13 1 0.000385823 -0.000310390 -0.000207924 14 1 -0.000862237 0.000459492 0.000858651 15 1 0.000910370 -0.000351526 -0.000621479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918980 RMS 0.000659418 Leave Link 716 at Sun Jun 8 18:13:39 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= 1. Leave Link 106 at Sun Jun 8 18:13:41 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.8112601806 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 Sun Jun 8 18:13:44 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= 1175 LenP2D= 6031. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:13:45 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 224.5520875484 hartrees. Leave Link 303 at Sun Jun 8 18:13:47 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. Leave Link 401 at Sun Jun 8 18:13:48 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.312240356845 DIIS: error= 7.58D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.312240356845 IErMin= 1 ErrMin= 7.58D-04 ErrMax= 7.58D-04 EMaxC= 1.00D-01 BMatC= 4.10D-05 BMatP= 4.10D-05 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.58D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=7.70D-04 MaxDP=5.84D-03 OVMax= 9.65D-03 Cycle 2 Pass 1 IDiag 1: E= -250.312320324688 Delta-E= -0.000079967843 Rises=F Damp=F DIIS: error= 7.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.312320324688 IErMin= 2 ErrMin= 7.22D-04 ErrMax= 7.22D-04 EMaxC= 1.00D-01 BMatC= 3.21D-05 BMatP= 4.10D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03 Coeff-Com: 0.461D+00 0.539D+00 Coeff-En: 0.125D+00 0.875D+00 Coeff: 0.459D+00 0.541D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=2.57D-03 DE=-8.00D-05 OVMax= 5.02D-03 Cycle 3 Pass 1 IDiag 1: E= -250.312350167707 Delta-E= -0.000029843019 Rises=F Damp=F DIIS: error= 7.39D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.312350167707 IErMin= 2 ErrMin= 7.22D-04 ErrMax= 7.39D-04 EMaxC= 1.00D-01 BMatC= 1.95D-05 BMatP= 3.21D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.39D-03 Coeff-Com: 0.202D+00 0.397D+00 0.401D+00 Coeff-En: 0.000D+00 0.313D+00 0.687D+00 Coeff: 0.201D+00 0.396D+00 0.403D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.11D-04 MaxDP=1.20D-03 DE=-2.98D-05 OVMax= 2.79D-03 Cycle 4 Pass 1 IDiag 1: E= -250.312370580314 Delta-E= -0.000020412607 Rises=F Damp=F DIIS: error= 2.05D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.312370580314 IErMin= 4 ErrMin= 2.05D-04 ErrMax= 2.05D-04 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 1.95D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.05D-03 Coeff-Com: 0.907D-01 0.205D+00 0.269D+00 0.434D+00 Coeff-En: 0.000D+00 0.000D+00 0.668D-01 0.933D+00 Coeff: 0.905D-01 0.205D+00 0.269D+00 0.435D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.35D-05 MaxDP=3.95D-04 DE=-2.04D-05 OVMax= 6.95D-04 Cycle 5 Pass 1 IDiag 1: E= -250.312372739063 Delta-E= -0.000002158749 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.312372739063 IErMin= 5 ErrMin= 3.44D-05 ErrMax= 3.44D-05 EMaxC= 1.00D-01 BMatC= 7.25D-08 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-02 0.993D-02 0.269D-01 0.181D+00 0.779D+00 Coeff: 0.239D-02 0.993D-02 0.269D-01 0.181D+00 0.779D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=7.69D-06 MaxDP=7.77D-05 DE=-2.16D-06 OVMax= 1.67D-04 Cycle 6 Pass 1 IDiag 1: E= -250.312372821421 Delta-E= -0.000000082358 Rises=F Damp=F DIIS: error= 6.10D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.312372821421 IErMin= 6 ErrMin= 6.10D-06 ErrMax= 6.10D-06 EMaxC= 1.00D-01 BMatC= 4.88D-09 BMatP= 7.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.367D-03 0.277D-02 0.115D-01 0.947D-01 0.438D+00 0.453D+00 Coeff: 0.367D-03 0.277D-02 0.115D-01 0.947D-01 0.438D+00 0.453D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=2.54D-05 DE=-8.24D-08 OVMax= 2.21D-05 Cycle 7 Pass 1 IDiag 1: E= -250.312372826360 Delta-E= -0.000000004939 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.312372826360 IErMin= 7 ErrMin= 1.88D-06 ErrMax= 1.88D-06 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 4.88D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-03-0.163D-02-0.139D-02-0.518D-02-0.218D-02 0.155D+00 Coeff-Com: 0.856D+00 Coeff: -0.389D-03-0.163D-02-0.139D-02-0.518D-02-0.218D-02 0.155D+00 Coeff: 0.856D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.06D-05 DE=-4.94D-09 OVMax= 4.29D-05 Cycle 8 Pass 1 IDiag 1: E= -250.312372827080 Delta-E= -0.000000000721 Rises=F Damp=F DIIS: error= 6.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.312372827080 IErMin= 8 ErrMin= 6.30D-07 ErrMax= 6.30D-07 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 2.31D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.732D-04-0.450D-03-0.768D-03-0.458D-02-0.214D-01-0.405D-01 Coeff-Com: 0.156D+00 0.912D+00 Coeff: -0.732D-04-0.450D-03-0.768D-03-0.458D-02-0.214D-01-0.405D-01 Coeff: 0.156D+00 0.912D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.76D-07 MaxDP=3.53D-06 DE=-7.21D-10 OVMax= 1.64D-05 Cycle 9 Pass 1 IDiag 1: E= -250.312372827184 Delta-E= -0.000000000104 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.312372827184 IErMin= 9 ErrMin= 2.56D-07 ErrMax= 2.56D-07 EMaxC= 1.00D-01 BMatC= 5.19D-12 BMatP= 2.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.394D-04 0.679D-04-0.160D-05-0.826D-03-0.713D-02-0.515D-01 Coeff-Com: -0.550D-01 0.333D+00 0.781D+00 Coeff: 0.394D-04 0.679D-04-0.160D-05-0.826D-03-0.713D-02-0.515D-01 Coeff: -0.550D-01 0.333D+00 0.781D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=1.90D-06 DE=-1.04D-10 OVMax= 8.31D-06 Cycle 10 Pass 1 IDiag 1: E= -250.312372827201 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 1.46D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.312372827201 IErMin=10 ErrMin= 1.46D-07 ErrMax= 1.46D-07 EMaxC= 1.00D-01 BMatC= 1.60D-12 BMatP= 5.19D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-04 0.140D-03 0.159D-03 0.462D-03 0.461D-03-0.243D-01 Coeff-Com: -0.676D-01-0.397D-01 0.447D+00 0.684D+00 Coeff: 0.360D-04 0.140D-03 0.159D-03 0.462D-03 0.461D-03-0.243D-01 Coeff: -0.676D-01-0.397D-01 0.447D+00 0.684D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=7.58D-07 DE=-1.76D-11 OVMax= 3.46D-06 Cycle 11 Pass 1 IDiag 1: E= -250.312372827208 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 4.23D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.312372827208 IErMin=11 ErrMin= 4.23D-08 ErrMax= 4.23D-08 EMaxC= 1.00D-01 BMatC= 8.72D-14 BMatP= 1.60D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.688D-05 0.371D-04 0.208D-04 0.198D-03 0.609D-03-0.384D-02 Coeff-Com: -0.907D-02-0.240D-01 0.108D+00 0.192D+00 0.736D+00 Coeff: 0.688D-05 0.371D-04 0.208D-04 0.198D-03 0.609D-03-0.384D-02 Coeff: -0.907D-02-0.240D-01 0.108D+00 0.192D+00 0.736D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.35D-08 MaxDP=1.30D-07 DE=-6.71D-12 OVMax= 1.74D-07 Cycle 12 Pass 1 IDiag 1: E= -250.312372827206 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.04D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -250.312372827208 IErMin=12 ErrMin= 3.04D-08 ErrMax= 3.04D-08 EMaxC= 1.00D-01 BMatC= 4.28D-14 BMatP= 8.72D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-05 0.620D-05-0.159D-04 0.736D-04 0.403D-03 0.188D-02 Coeff-Com: 0.305D-02-0.203D-01-0.151D-01-0.598D-02 0.510D+00 0.526D+00 Coeff: -0.147D-05 0.620D-05-0.159D-04 0.736D-04 0.403D-03 0.188D-02 Coeff: 0.305D-02-0.203D-01-0.151D-01-0.598D-02 0.510D+00 0.526D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=9.70D-09 MaxDP=7.03D-08 DE= 2.39D-12 OVMax= 3.00D-07 SCF Done: E(RB+HF-LYP) = -250.312372827 A.U. after 12 cycles Convg = 0.9699D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487823493268D+02 PE=-1.048140205355D+03 EE= 3.244933956521D+02 Leave Link 502 at Sun Jun 8 18:14:10 2008, MaxMem= 62914560 cpu: 37.7 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 **** Warning!!: The smallest alpha delta epsilon is 0.89610518D-01 Leave Link 801 at Sun Jun 8 18:14:12 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= 1175 LenP2D= 6031. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 8 18:14:13 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 Sun Jun 8 18:14:15 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 Sun Jun 8 18:15:00 2008, MaxMem= 62914560 cpu: 87.2 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 4258276. 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.740634D+02 2 0.642652D+01 0.579336D+02 3 -0.157388D+02 0.403124D+01 0.137160D+03 Isotropic polarizability for W= 0.000000 89.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 8 18:15:11 2008, MaxMem= 62914560 cpu: 20.6 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -13.90074 -9.83292 -9.82931 -9.81247 -9.80844 Alpha occ. eigenvalues -- -9.76446 -0.49211 -0.36315 -0.35909 -0.22786 Alpha occ. eigenvalues -- -0.20679 -0.11764 -0.09025 -0.07764 -0.07431 Alpha occ. eigenvalues -- -0.05352 -0.02791 0.00355 0.04734 0.06266 Alpha occ. eigenvalues -- 0.12258 0.13154 0.15601 0.28624 Alpha virt. eigenvalues -- 0.37585 0.45381 0.46405 0.48906 0.48973 Alpha virt. eigenvalues -- 0.49597 0.51483 0.51913 0.52195 0.58311 Alpha virt. eigenvalues -- 0.58718 0.60696 0.61581 0.66481 0.66807 Alpha virt. eigenvalues -- 0.67367 0.70310 0.72420 0.76075 0.77037 Alpha virt. eigenvalues -- 0.78140 0.78180 0.80246 0.81861 0.86802 Alpha virt. eigenvalues -- 0.90711 0.92735 0.95561 0.96072 1.02127 Alpha virt. eigenvalues -- 1.07512 1.08429 1.08575 1.22574 1.24010 Alpha virt. eigenvalues -- 1.25644 1.37552 1.41628 1.44304 1.45514 Alpha virt. eigenvalues -- 1.50380 1.51512 1.55796 1.60778 1.63523 Alpha virt. eigenvalues -- 1.70458 1.73960 2.04808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.619532 0.515493 -0.184437 -0.002977 -0.189942 0.345011 2 C 0.515493 5.431055 0.316260 -0.051014 -0.003279 -0.090882 3 C -0.184437 0.316260 5.818539 0.313711 -0.181547 0.001941 4 C -0.002977 -0.051014 0.313711 5.403110 0.526656 -0.090606 5 C -0.189942 -0.003279 -0.181547 0.526656 5.588451 0.346734 6 N 0.345011 -0.090882 0.001941 -0.090606 0.346734 6.838597 7 H -0.000195 -0.045791 0.327823 -0.044749 -0.000248 0.000595 8 H 0.278963 -0.039387 0.011964 -0.004060 0.013101 -0.043012 9 H -0.038186 0.253616 -0.004046 0.008526 0.000451 0.003438 10 H 0.000561 0.008452 -0.006286 0.265617 -0.036333 0.003349 11 H 0.012541 -0.003785 0.011757 -0.037322 0.288027 -0.043087 12 H 0.001124 0.000281 -0.000348 0.000209 0.000283 0.097557 13 H 0.001420 0.000310 0.000033 0.000296 0.001565 -0.068760 14 H -0.002079 0.000470 0.001020 0.000326 -0.001891 0.092514 15 H 0.002338 0.000145 -0.000314 0.000147 0.001863 -0.062500 7 8 9 10 11 12 1 C -0.000195 0.278963 -0.038186 0.000561 0.012541 0.001124 2 C -0.045791 -0.039387 0.253616 0.008452 -0.003785 0.000281 3 C 0.327823 0.011964 -0.004046 -0.006286 0.011757 -0.000348 4 C -0.044749 -0.004060 0.008526 0.265617 -0.037322 0.000209 5 C -0.000248 0.013101 0.000451 -0.036333 0.288027 0.000283 6 N 0.000595 -0.043012 0.003438 0.003349 -0.043087 0.097557 7 H 0.762686 -0.000102 0.001190 0.001028 -0.000101 0.000000 8 H -0.000102 0.688059 0.007388 0.000001 -0.000015 -0.002473 9 H 0.001190 0.007388 0.706661 -0.000070 0.000002 -0.000017 10 H 0.001028 0.000001 -0.000070 0.680306 0.006557 -0.000017 11 H -0.000101 -0.000015 0.000002 0.006557 0.664060 -0.002450 12 H 0.000000 -0.002473 -0.000017 -0.000017 -0.002450 0.468608 13 H 0.000000 0.000851 0.000004 0.000004 0.000883 0.274663 14 H 0.000007 -0.000440 0.000000 0.000000 -0.000458 -0.000563 15 H -0.000001 0.000048 0.000001 0.000001 0.000066 0.000148 13 14 15 1 C 0.001420 -0.002079 0.002338 2 C 0.000310 0.000470 0.000145 3 C 0.000033 0.001020 -0.000314 4 C 0.000296 0.000326 0.000147 5 C 0.001565 -0.001891 0.001863 6 N -0.068760 0.092514 -0.062500 7 H 0.000000 0.000007 -0.000001 8 H 0.000851 -0.000440 0.000048 9 H 0.000004 0.000000 0.000001 10 H 0.000004 0.000000 0.000001 11 H 0.000883 -0.000458 0.000066 12 H 0.274663 -0.000563 0.000148 13 H 1.095651 0.000160 -0.000054 14 H 0.000160 0.468820 0.281664 15 H -0.000054 0.281664 1.071204 Mulliken atomic charges: 1 1 C -0.359167 2 C -0.291945 3 C -0.426069 4 C -0.287870 5 C -0.353892 6 N -0.330890 7 H -0.002141 8 H 0.089114 9 H 0.061041 10 H 0.076829 11 H 0.103327 12 H 0.162995 13 H -0.307027 14 H 0.160451 15 H -0.294757 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.270053 2 C -0.230904 3 C -0.428210 4 C -0.211041 5 C -0.250565 6 N -0.609228 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= -2.00000 APT atomic charges: 1 1 C 0.178323 2 C 0.049714 3 C -0.826232 4 C 0.040561 5 C 0.174776 6 N -1.167424 7 H -0.091284 8 H -0.094442 9 H -0.117121 10 H -0.101288 11 H -0.080723 12 H 0.591208 13 H -0.572764 14 H 0.577025 15 H -0.560330 Sum of APT charges= -2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.083881 2 C -0.067407 3 C -0.917516 4 C -0.060727 5 C 0.094053 6 N -1.132285 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= -2.00000 Electronic spatial extent (au): = 1135.0574 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.6213 Y= -1.2654 Z= 0.6665 Tot= 14.6910 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.5290 YY= -57.9539 ZZ= -85.2267 XY= 1.2579 XZ= 9.8371 YZ= -2.9806 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9592 YY= 15.6159 ZZ= -11.6568 XY= 1.2579 XZ= 9.8371 YZ= -2.9806 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -293.7268 YYY= -6.5659 ZZZ= 23.3681 XYY= -94.2557 XXY= 8.6093 XXZ= 27.1425 XZZ= -135.6868 YZZ= -16.9762 YYZ= 14.5648 XYZ= -9.8874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1225.0348 YYYY= -219.0163 ZZZZ= -926.7744 XXXY= 0.7602 XXXZ= 103.4359 YYYX= -40.8729 YYYZ= -15.9075 ZZZX= 136.5606 ZZZY= -6.4257 XXYY= -252.8618 XXZZ= -406.3792 YYZZ= -212.8468 XXYZ= -42.2638 YYXZ= 52.5720 ZZXY= -6.7521 N-N= 2.245520875484D+02 E-N=-1.048140204047D+03 KE= 2.487823493268D+02 Exact polarizability: 74.063 6.427 57.934 -15.739 4.031 137.160 Approx polarizability: 104.213 11.588 73.458 -31.631 8.801 230.494 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 8 18:15:13 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-5.75244893D+00-4.97827803D-01 2.62205459D-01 Polarizability= 7.40634440D+01 6.42652190D+00 5.79335827D+01 -1.57388003D+01 4.03124373D+00 1.37159787D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001337768 0.000629765 -0.000668485 2 6 0.000364354 0.000173837 0.000691926 3 6 -0.001744800 -0.000091807 0.000502088 4 6 0.000651613 0.000852732 -0.000777885 5 6 0.000292016 0.000610178 0.000760860 6 7 -0.002022825 -0.000315524 0.000148804 7 1 0.000072036 -0.000159726 -0.000219076 8 1 -0.000481475 -0.000217598 -0.000462886 9 1 -0.000867822 -0.000360662 0.000149575 10 1 -0.000464868 -0.000384007 -0.000372375 11 1 -0.000541779 -0.000566112 0.000284429 12 1 0.000297857 0.000358456 0.000355718 13 1 -0.000488602 -0.000253151 -0.000250654 14 1 0.000409315 -0.001037188 -0.000499613 15 1 -0.000592242 0.000760807 0.000357576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002022825 RMS 0.000658637 Leave Link 716 at Sun Jun 8 18:15:14 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= 2. Leave Link 106 at Sun Jun 8 18:15:24 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.8112601806 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 Sun Jun 8 18:15:27 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= 1175 LenP2D= 6031. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:15:29 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 224.8181872010 hartrees. Leave Link 303 at Sun Jun 8 18:15:30 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. Leave Link 401 at Sun Jun 8 18:15:31 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.324339065940 DIIS: error= 5.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.324339065940 IErMin= 1 ErrMin= 5.51D-04 ErrMax= 5.51D-04 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 3.31D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=7.27D-04 MaxDP=8.19D-03 OVMax= 7.24D-03 Cycle 2 Pass 1 IDiag 1: E= -250.324426064839 Delta-E= -0.000086998900 Rises=F Damp=F DIIS: error= 3.36D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.324426064839 IErMin= 2 ErrMin= 3.36D-04 ErrMax= 3.36D-04 EMaxC= 1.00D-01 BMatC= 9.52D-06 BMatP= 3.31D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03 Coeff-Com: 0.324D+00 0.676D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.323D+00 0.677D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.75D-04 MaxDP=9.99D-04 DE=-8.70D-05 OVMax= 2.16D-03 Cycle 3 Pass 1 IDiag 1: E= -250.324436908601 Delta-E= -0.000010843761 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.324436908601 IErMin= 3 ErrMin= 3.20D-04 ErrMax= 3.20D-04 EMaxC= 1.00D-01 BMatC= 4.80D-06 BMatP= 9.52D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: 0.156D+00 0.426D+00 0.418D+00 Coeff-En: 0.000D+00 0.201D+00 0.799D+00 Coeff: 0.156D+00 0.425D+00 0.419D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=6.18D-05 MaxDP=6.69D-04 DE=-1.08D-05 OVMax= 1.55D-03 Cycle 4 Pass 1 IDiag 1: E= -250.324441842737 Delta-E= -0.000004934137 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.324441842737 IErMin= 4 ErrMin= 1.60D-04 ErrMax= 1.60D-04 EMaxC= 1.00D-01 BMatC= 8.07D-07 BMatP= 4.80D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.541D-01 0.169D+00 0.288D+00 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.150D+00 0.850D+00 Coeff: 0.540D-01 0.169D+00 0.288D+00 0.489D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.73D-05 MaxDP=3.07D-04 DE=-4.93D-06 OVMax= 6.30D-04 Cycle 5 Pass 1 IDiag 1: E= -250.324442592789 Delta-E= -0.000000750052 Rises=F Damp=F DIIS: error= 5.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.324442592789 IErMin= 5 ErrMin= 5.58D-05 ErrMax= 5.58D-05 EMaxC= 1.00D-01 BMatC= 1.76D-07 BMatP= 8.07D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.268D-02 0.429D-02 0.892D-01 0.355D+00 0.554D+00 Coeff: -0.268D-02 0.429D-02 0.892D-01 0.355D+00 0.554D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=9.50D-06 MaxDP=1.10D-04 DE=-7.50D-07 OVMax= 1.65D-04 Cycle 6 Pass 1 IDiag 1: E= -250.324442793468 Delta-E= -0.000000200679 Rises=F Damp=F DIIS: error= 4.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.324442793468 IErMin= 6 ErrMin= 4.11D-06 ErrMax= 4.11D-06 EMaxC= 1.00D-01 BMatC= 1.81D-09 BMatP= 1.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02-0.474D-03 0.309D-01 0.139D+00 0.226D+00 0.606D+00 Coeff: -0.154D-02-0.474D-03 0.309D-01 0.139D+00 0.226D+00 0.606D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.31D-06 MaxDP=1.90D-05 DE=-2.01D-07 OVMax= 2.14D-05 Cycle 7 Pass 1 IDiag 1: E= -250.324442794950 Delta-E= -0.000000001482 Rises=F Damp=F DIIS: error= 2.46D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.324442794950 IErMin= 7 ErrMin= 2.46D-06 ErrMax= 2.46D-06 EMaxC= 1.00D-01 BMatC= 5.93D-10 BMatP= 1.81D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-03-0.911D-03 0.172D-02 0.143D-01 0.293D-01 0.366D+00 Coeff-Com: 0.590D+00 Coeff: -0.256D-03-0.911D-03 0.172D-02 0.143D-01 0.293D-01 0.366D+00 Coeff: 0.590D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=7.73D-07 MaxDP=9.51D-06 DE=-1.48D-09 OVMax= 1.84D-05 Cycle 8 Pass 1 IDiag 1: E= -250.324442795652 Delta-E= -0.000000000702 Rises=F Damp=F DIIS: error= 3.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.324442795652 IErMin= 8 ErrMin= 3.45D-07 ErrMax= 3.45D-07 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 5.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.226D-04-0.376D-03-0.125D-02-0.514D-02-0.576D-02 0.554D-01 Coeff-Com: 0.187D+00 0.770D+00 Coeff: -0.226D-04-0.376D-03-0.125D-02-0.514D-02-0.576D-02 0.554D-01 Coeff: 0.187D+00 0.770D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.34D-07 MaxDP=1.49D-06 DE=-7.02D-10 OVMax= 6.70D-06 Cycle 9 Pass 1 IDiag 1: E= -250.324442795688 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.324442795688 IErMin= 9 ErrMin= 1.67D-07 ErrMax= 1.67D-07 EMaxC= 1.00D-01 BMatC= 2.64D-12 BMatP= 1.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.125D-04-0.110D-03-0.735D-03-0.364D-02-0.547D-02-0.115D-01 Coeff-Com: 0.436D-01 0.333D+00 0.645D+00 Coeff: 0.125D-04-0.110D-03-0.735D-03-0.364D-02-0.547D-02-0.115D-01 Coeff: 0.436D-01 0.333D+00 0.645D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.13D-07 MaxDP=8.80D-07 DE=-3.63D-11 OVMax= 3.63D-06 Cycle 10 Pass 1 IDiag 1: E= -250.324442795693 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 9.05D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.324442795693 IErMin=10 ErrMin= 9.05D-08 ErrMax= 9.05D-08 EMaxC= 1.00D-01 BMatC= 6.54D-13 BMatP= 2.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-04 0.771D-04 0.146D-03 0.492D-03-0.300D-04-0.233D-01 Coeff-Com: -0.308D-01-0.139D+00 0.244D+00 0.949D+00 Coeff: 0.132D-04 0.771D-04 0.146D-03 0.492D-03-0.300D-04-0.233D-01 Coeff: -0.308D-01-0.139D+00 0.244D+00 0.949D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=8.77D-08 MaxDP=7.35D-07 DE=-4.26D-12 OVMax= 3.07D-06 Cycle 11 Pass 1 IDiag 1: E= -250.324442795694 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 2.16D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.324442795694 IErMin=11 ErrMin= 2.16D-08 ErrMax= 2.16D-08 EMaxC= 1.00D-01 BMatC= 2.38D-14 BMatP= 6.54D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-05 0.242D-04 0.957D-04 0.390D-03 0.474D-03-0.444D-02 Coeff-Com: -0.694D-02-0.561D-01 0.343D-01 0.216D+00 0.816D+00 Coeff: 0.185D-05 0.242D-04 0.957D-04 0.390D-03 0.474D-03-0.444D-02 Coeff: -0.694D-02-0.561D-01 0.343D-01 0.216D+00 0.816D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.52D-07 DE=-1.53D-12 OVMax= 6.20D-07 Cycle 12 Pass 1 IDiag 1: E= -250.324442795699 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 1.89D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.324442795699 IErMin=12 ErrMin= 1.89D-08 ErrMax= 1.89D-08 EMaxC= 1.00D-01 BMatC= 1.92D-14 BMatP= 2.38D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-05 0.513D-05 0.436D-04 0.218D-03 0.372D-03 0.828D-03 Coeff-Com: -0.715D-03-0.201D-01-0.301D-01-0.479D-01 0.521D+00 0.576D+00 Coeff: -0.125D-05 0.513D-05 0.436D-04 0.218D-03 0.372D-03 0.828D-03 Coeff: -0.715D-03-0.201D-01-0.301D-01-0.479D-01 0.521D+00 0.576D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=8.64D-09 MaxDP=6.31D-08 DE=-4.43D-12 OVMax= 2.82D-07 SCF Done: E(RB+HF-LYP) = -250.324442796 A.U. after 12 cycles Convg = 0.8641D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487814280332D+02 PE=-1.048413770691D+03 EE= 3.244897126610D+02 Leave Link 502 at Sun Jun 8 18:15:50 2008, MaxMem= 62914560 cpu: 33.5 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 **** Warning!!: The smallest alpha delta epsilon is 0.89818313D-01 Leave Link 801 at Sun Jun 8 18:15:54 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= 1175 LenP2D= 6031. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 8 18:15:56 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 Sun Jun 8 18:15:57 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 Sun Jun 8 18:16:42 2008, MaxMem= 62914560 cpu: 87.4 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 4258276. 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.28D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.740499D+02 2 0.643768D+01 0.579755D+02 3 -0.156424D+02 0.351816D+01 0.137557D+03 Isotropic polarizability for W= 0.000000 89.86 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 8 18:16:54 2008, MaxMem= 62914560 cpu: 20.5 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -13.90691 -9.83780 -9.83612 -9.81703 -9.81536 Alpha occ. eigenvalues -- -9.76974 -0.49805 -0.36850 -0.36519 -0.23345 Alpha occ. eigenvalues -- -0.21262 -0.12361 -0.09626 -0.08516 -0.08009 Alpha occ. eigenvalues -- -0.05934 -0.03383 -0.00195 0.04177 0.05693 Alpha occ. eigenvalues -- 0.11682 0.12508 0.15034 0.28040 Alpha virt. eigenvalues -- 0.37022 0.44728 0.45758 0.48391 0.48436 Alpha virt. eigenvalues -- 0.48954 0.51018 0.51212 0.51582 0.57890 Alpha virt. eigenvalues -- 0.58089 0.60106 0.60976 0.66037 0.66176 Alpha virt. eigenvalues -- 0.66764 0.69711 0.71849 0.75479 0.76495 Alpha virt. eigenvalues -- 0.77524 0.77576 0.79669 0.81306 0.86222 Alpha virt. eigenvalues -- 0.90163 0.92161 0.95059 0.95487 1.01570 Alpha virt. eigenvalues -- 1.06770 1.07832 1.07988 1.21936 1.23385 Alpha virt. eigenvalues -- 1.24976 1.37003 1.41119 1.43715 1.44901 Alpha virt. eigenvalues -- 1.49914 1.50911 1.55081 1.60087 1.62970 Alpha virt. eigenvalues -- 1.69880 1.73391 2.04210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.599207 0.523626 -0.182717 -0.003155 -0.189482 0.345745 2 C 0.523626 5.405319 0.315263 -0.051276 -0.002610 -0.090610 3 C -0.182717 0.315263 5.817035 0.316860 -0.184988 0.001707 4 C -0.003155 -0.051276 0.316860 5.417994 0.518919 -0.090830 5 C -0.189482 -0.002610 -0.184988 0.518919 5.613060 0.344723 6 N 0.345745 -0.090610 0.001707 -0.090830 0.344723 6.838700 7 H -0.000054 -0.044771 0.332145 -0.045503 -0.000215 0.000563 8 H 0.284442 -0.037227 0.011831 -0.003838 0.012656 -0.043228 9 H -0.036791 0.262804 -0.005417 0.008471 0.000525 0.003373 10 H 0.000510 0.008493 -0.004214 0.257871 -0.038166 0.003396 11 H 0.012903 -0.003981 0.011882 -0.037851 0.280742 -0.043316 12 H 0.000428 0.000220 -0.000360 0.000196 0.000608 0.102160 13 H 0.001465 0.000294 0.000034 0.000335 0.001673 -0.069880 14 H -0.002050 0.000348 0.000995 0.000440 -0.001858 0.091007 15 H 0.002111 0.000154 -0.000311 0.000138 0.002090 -0.062198 7 8 9 10 11 12 1 C -0.000054 0.284442 -0.036791 0.000510 0.012903 0.000428 2 C -0.044771 -0.037227 0.262804 0.008493 -0.003981 0.000220 3 C 0.332145 0.011831 -0.005417 -0.004214 0.011882 -0.000360 4 C -0.045503 -0.003838 0.008471 0.257871 -0.037851 0.000196 5 C -0.000215 0.012656 0.000525 -0.038166 0.280742 0.000608 6 N 0.000563 -0.043228 0.003373 0.003396 -0.043316 0.102160 7 H 0.752414 -0.000101 0.000914 0.001003 -0.000103 0.000000 8 H -0.000101 0.673042 0.006739 0.000002 -0.000017 -0.002509 9 H 0.000914 0.006739 0.686785 -0.000071 0.000001 -0.000017 10 H 0.001003 0.000002 -0.000071 0.698396 0.007090 -0.000018 11 H -0.000103 -0.000017 0.000001 0.007090 0.683208 -0.002594 12 H 0.000000 -0.002509 -0.000017 -0.000018 -0.002594 0.469721 13 H 0.000000 0.000860 0.000004 0.000005 0.000918 0.266651 14 H 0.000007 -0.000453 0.000000 0.000000 -0.000444 -0.000616 15 H -0.000001 0.000055 0.000001 0.000001 0.000054 0.000173 13 14 15 1 C 0.001465 -0.002050 0.002111 2 C 0.000294 0.000348 0.000154 3 C 0.000034 0.000995 -0.000311 4 C 0.000335 0.000440 0.000138 5 C 0.001673 -0.001858 0.002090 6 N -0.069880 0.091007 -0.062198 7 H 0.000000 0.000007 -0.000001 8 H 0.000860 -0.000453 0.000055 9 H 0.000004 0.000000 0.000001 10 H 0.000005 0.000000 0.000001 11 H 0.000918 -0.000444 0.000054 12 H 0.266651 -0.000616 0.000173 13 H 1.112612 0.000170 -0.000060 14 H 0.000170 0.468757 0.284596 15 H -0.000060 0.284596 1.064771 Mulliken atomic charges: 1 1 C -0.356188 2 C -0.286047 3 C -0.429747 4 C -0.288769 5 C -0.357677 6 N -0.331311 7 H 0.003703 8 H 0.097748 9 H 0.072679 10 H 0.065703 11 H 0.091506 12 H 0.165956 13 H -0.315081 14 H 0.159102 15 H -0.291576 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.258439 2 C -0.213368 3 C -0.426044 4 C -0.223066 5 C -0.266172 6 N -0.612910 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= -2.00000 APT atomic charges: 1 1 C 0.170612 2 C 0.049025 3 C -0.832673 4 C 0.051096 5 C 0.173629 6 N -1.164908 7 H -0.085512 8 H -0.085129 9 H -0.104922 10 H -0.111470 11 H -0.091462 12 H 0.602802 13 H -0.589275 14 H 0.572287 15 H -0.554100 Sum of APT charges= -2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.085483 2 C -0.055897 3 C -0.918184 4 C -0.060375 5 C 0.082167 6 N -1.133194 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= -2.00000 Electronic spatial extent (au): = 1136.0407 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.0079 Y= -1.5746 Z= 0.7237 Tot= 15.1076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.6401 YY= -58.0371 ZZ= -85.3551 XY= 0.7328 XZ= 9.7451 YZ= -2.8880 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6293 YY= 15.9736 ZZ= -11.3443 XY= 0.7328 XZ= 9.7451 YZ= -2.8880 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -298.2033 YYY= -7.5785 ZZZ= 24.2939 XYY= -94.8990 XXY= 6.8679 XXZ= 26.7664 XZZ= -136.6362 YZZ= -18.3493 YYZ= 14.7393 XYZ= -9.6858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1241.7058 YYYY= -219.4788 ZZZZ= -929.7168 XXXY= -4.8797 XXXZ= 101.6800 YYYX= -42.7298 YYYZ= -15.0755 ZZZX= 136.6836 ZZZY= -4.3023 XXYY= -254.6579 XXZZ= -408.6573 YYZZ= -213.8281 XXYZ= -41.8705 YYXZ= 52.4246 ZZXY= -9.2700 N-N= 2.248181872010D+02 E-N=-1.048413769452D+03 KE= 2.487814280332D+02 Exact polarizability: 74.050 6.438 57.976 -15.642 3.518 137.557 Approx polarizability: 104.350 11.559 73.434 -31.770 7.971 230.889 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 8 18:16:56 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-5.90454463D+00-6.19499128D-01 2.84719435D-01 Polarizability= 7.40499146D+01 6.43768459D+00 5.79755431D+01 -1.56423689D+01 3.51815815D+00 1.37556683D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507028 0.000541484 0.000204120 2 6 -0.000465992 0.000689740 -0.000650852 3 6 0.000270686 0.000707669 0.000927363 4 6 -0.000618778 0.000374007 -0.000018066 5 6 -0.000590767 0.000291192 -0.000445449 6 7 0.000199783 0.001334971 -0.000042052 7 1 -0.000031876 0.000387212 -0.000577194 8 1 0.000303479 -0.000243892 0.000238357 9 1 0.000420500 -0.000158842 -0.000034388 10 1 0.000415088 -0.000099158 0.000273615 11 1 0.000407690 -0.000053599 -0.000091942 12 1 0.000224280 -0.000600278 0.001393035 13 1 -0.000135573 0.000747784 -0.000979036 14 1 0.000433007 -0.001504169 -0.000721472 15 1 -0.000324498 0.001365333 0.000523962 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504169 RMS 0.000606514 Leave Link 716 at Sun Jun 8 18:16:57 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=2 IStep= 1. Leave Link 106 at Sun Jun 8 18:16:58 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.8112601806 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 Sun Jun 8 18:17:01 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= 1175 LenP2D= 6031. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:17:03 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 224.8043331602 hartrees. Leave Link 303 at Sun Jun 8 18:17:04 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. Leave Link 401 at Sun Jun 8 18:17:06 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.322412400256 DIIS: error= 5.51D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.322412400256 IErMin= 1 ErrMin= 5.51D-04 ErrMax= 5.51D-04 EMaxC= 1.00D-01 BMatC= 3.31D-05 BMatP= 3.31D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=7.31D-04 MaxDP=8.63D-03 OVMax= 7.37D-03 Cycle 2 Pass 1 IDiag 1: E= -250.322499297541 Delta-E= -0.000086897285 Rises=F Damp=F DIIS: error= 3.38D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.322499297541 IErMin= 2 ErrMin= 3.38D-04 ErrMax= 3.38D-04 EMaxC= 1.00D-01 BMatC= 9.70D-06 BMatP= 3.31D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.38D-03 Coeff-Com: 0.326D+00 0.674D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.325D+00 0.675D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.78D-04 MaxDP=1.06D-03 DE=-8.69D-05 OVMax= 2.23D-03 Cycle 3 Pass 1 IDiag 1: E= -250.322510492614 Delta-E= -0.000011195073 Rises=F Damp=F DIIS: error= 3.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.322510492614 IErMin= 3 ErrMin= 3.06D-04 ErrMax= 3.06D-04 EMaxC= 1.00D-01 BMatC= 4.72D-06 BMatP= 9.70D-06 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.06D-03 Coeff-Com: 0.155D+00 0.421D+00 0.424D+00 Coeff-En: 0.000D+00 0.197D+00 0.803D+00 Coeff: 0.155D+00 0.421D+00 0.425D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=6.14D-05 MaxDP=6.89D-04 DE=-1.12D-05 OVMax= 1.55D-03 Cycle 4 Pass 1 IDiag 1: E= -250.322515424547 Delta-E= -0.000004931934 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.322515424547 IErMin= 4 ErrMin= 1.59D-04 ErrMax= 1.59D-04 EMaxC= 1.00D-01 BMatC= 7.89D-07 BMatP= 4.72D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03 Coeff-Com: 0.554D-01 0.172D+00 0.289D+00 0.484D+00 Coeff-En: 0.000D+00 0.000D+00 0.143D+00 0.857D+00 Coeff: 0.553D-01 0.171D+00 0.289D+00 0.485D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.75D-05 MaxDP=3.11D-04 DE=-4.93D-06 OVMax= 6.41D-04 Cycle 5 Pass 1 IDiag 1: E= -250.322516142199 Delta-E= -0.000000717651 Rises=F Damp=F DIIS: error= 6.10D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.322516142199 IErMin= 5 ErrMin= 6.10D-05 ErrMax= 6.10D-05 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 7.89D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-02 0.487D-02 0.889D-01 0.362D+00 0.547D+00 Coeff: -0.247D-02 0.487D-02 0.889D-01 0.362D+00 0.547D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.91D-06 MaxDP=1.19D-04 DE=-7.18D-07 OVMax= 1.79D-04 Cycle 6 Pass 1 IDiag 1: E= -250.322516357527 Delta-E= -0.000000215329 Rises=F Damp=F DIIS: error= 5.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.322516357527 IErMin= 6 ErrMin= 5.04D-06 ErrMax= 5.04D-06 EMaxC= 1.00D-01 BMatC= 2.71D-09 BMatP= 1.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.172D-02-0.328D-03 0.356D-01 0.161D+00 0.254D+00 0.552D+00 Coeff: -0.172D-02-0.328D-03 0.356D-01 0.161D+00 0.254D+00 0.552D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.37D-06 MaxDP=2.08D-05 DE=-2.15D-07 OVMax= 2.24D-05 Cycle 7 Pass 1 IDiag 1: E= -250.322516359932 Delta-E= -0.000000002405 Rises=F Damp=F DIIS: error= 2.30D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.322516359932 IErMin= 7 ErrMin= 2.30D-06 ErrMax= 2.30D-06 EMaxC= 1.00D-01 BMatC= 5.32D-10 BMatP= 2.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.242D-03-0.920D-03 0.174D-02 0.135D-01 0.279D-01 0.310D+00 Coeff-Com: 0.648D+00 Coeff: -0.242D-03-0.920D-03 0.174D-02 0.135D-01 0.279D-01 0.310D+00 Coeff: 0.648D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=8.18D-07 MaxDP=8.68D-06 DE=-2.40D-09 OVMax= 1.86D-05 Cycle 8 Pass 1 IDiag 1: E= -250.322516360582 Delta-E= -0.000000000649 Rises=F Damp=F DIIS: error= 3.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.322516360582 IErMin= 8 ErrMin= 3.02D-07 ErrMax= 3.02D-07 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 5.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.261D-04-0.402D-03-0.117D-02-0.491D-02-0.512D-02 0.544D-01 Coeff-Com: 0.205D+00 0.753D+00 Coeff: -0.261D-04-0.402D-03-0.117D-02-0.491D-02-0.512D-02 0.544D-01 Coeff: 0.205D+00 0.753D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.42D-07 MaxDP=1.54D-06 DE=-6.49D-10 OVMax= 6.92D-06 Cycle 9 Pass 1 IDiag 1: E= -250.322516360616 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.322516360616 IErMin= 9 ErrMin= 1.72D-07 ErrMax= 1.72D-07 EMaxC= 1.00D-01 BMatC= 3.04D-12 BMatP= 1.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-04-0.114D-03-0.758D-03-0.396D-02-0.590D-02-0.127D-01 Coeff-Com: 0.313D-01 0.346D+00 0.646D+00 Coeff: 0.134D-04-0.114D-03-0.758D-03-0.396D-02-0.590D-02-0.127D-01 Coeff: 0.313D-01 0.346D+00 0.646D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.27D-07 MaxDP=9.40D-07 DE=-3.45D-11 OVMax= 4.04D-06 Cycle 10 Pass 1 IDiag 1: E= -250.322516360625 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 8.07D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.322516360625 IErMin=10 ErrMin= 8.07D-08 ErrMax= 8.07D-08 EMaxC= 1.00D-01 BMatC= 4.93D-13 BMatP= 3.04D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-04 0.826D-04 0.180D-03 0.592D-03 0.143D-03-0.193D-01 Coeff-Com: -0.381D-01-0.136D+00 0.167D+00 0.103D+01 Coeff: 0.137D-04 0.826D-04 0.180D-03 0.592D-03 0.143D-03-0.193D-01 Coeff: -0.381D-01-0.136D+00 0.167D+00 0.103D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.58D-08 MaxDP=7.85D-07 DE=-9.21D-12 OVMax= 3.36D-06 Cycle 11 Pass 1 IDiag 1: E= -250.322516360627 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.26D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.322516360627 IErMin=11 ErrMin= 2.26D-08 ErrMax= 2.26D-08 EMaxC= 1.00D-01 BMatC= 2.65D-14 BMatP= 4.93D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.252D-05 0.280D-04 0.107D-03 0.429D-03 0.491D-03-0.432D-02 Coeff-Com: -0.991D-02-0.590D-01 0.242D-01 0.297D+00 0.751D+00 Coeff: 0.252D-05 0.280D-04 0.107D-03 0.429D-03 0.491D-03-0.432D-02 Coeff: -0.991D-02-0.590D-01 0.242D-01 0.297D+00 0.751D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=1.29D-07 DE=-1.36D-12 OVMax= 5.68D-07 Cycle 12 Pass 1 IDiag 1: E= -250.322516360625 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 1.95D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -250.322516360627 IErMin=12 ErrMin= 1.95D-08 ErrMax= 1.95D-08 EMaxC= 1.00D-01 BMatC= 2.13D-14 BMatP= 2.65D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-05 0.375D-05 0.388D-04 0.209D-03 0.356D-03 0.101D-02 Coeff-Com: -0.102D-05-0.179D-01-0.310D-01-0.506D-01 0.482D+00 0.616D+00 Coeff: -0.154D-05 0.375D-05 0.388D-04 0.209D-03 0.356D-03 0.101D-02 Coeff: -0.102D-05-0.179D-01-0.310D-01-0.506D-01 0.482D+00 0.616D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.95D-09 MaxDP=7.52D-08 DE= 1.65D-12 OVMax= 3.26D-07 SCF Done: E(RB+HF-LYP) = -250.322516361 A.U. after 12 cycles Convg = 0.9955D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487844293810D+02 PE=-1.048396481728D+03 EE= 3.244852028262D+02 Leave Link 502 at Sun Jun 8 18:17:24 2008, MaxMem= 62914560 cpu: 33.6 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 **** Warning!!: The smallest alpha delta epsilon is 0.88955392D-01 Leave Link 801 at Sun Jun 8 18:17:25 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= 1175 LenP2D= 6031. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 8 18:17:27 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 Sun Jun 8 18:17:28 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 Sun Jun 8 18:18:13 2008, MaxMem= 62914560 cpu: 87.2 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 4258276. 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 5.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.744822D+02 2 0.597817D+01 0.583631D+02 3 -0.163541D+02 0.526076D+01 0.137596D+03 Isotropic polarizability for W= 0.000000 90.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 8 18:18:25 2008, MaxMem= 62914560 cpu: 20.6 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -13.90657 -9.83722 -9.83565 -9.81686 -9.81501 Alpha occ. eigenvalues -- -9.76987 -0.49769 -0.36847 -0.36475 -0.23349 Alpha occ. eigenvalues -- -0.21219 -0.12337 -0.09681 -0.08689 -0.07788 Alpha occ. eigenvalues -- -0.05896 -0.03341 -0.00202 0.04128 0.05725 Alpha occ. eigenvalues -- 0.11705 0.12594 0.15045 0.28126 Alpha virt. eigenvalues -- 0.37022 0.44756 0.45674 0.48426 0.48466 Alpha virt. eigenvalues -- 0.48931 0.51052 0.51275 0.51647 0.57712 Alpha virt. eigenvalues -- 0.58085 0.60142 0.61115 0.66047 0.66188 Alpha virt. eigenvalues -- 0.66873 0.69772 0.71840 0.75679 0.76474 Alpha virt. eigenvalues -- 0.77687 0.77726 0.79791 0.81264 0.86181 Alpha virt. eigenvalues -- 0.90143 0.92175 0.95004 0.95500 1.01472 Alpha virt. eigenvalues -- 1.06912 1.07815 1.07987 1.21896 1.23410 Alpha virt. eigenvalues -- 1.25036 1.37042 1.41078 1.43777 1.44951 Alpha virt. eigenvalues -- 1.49750 1.50974 1.55060 1.60148 1.62960 Alpha virt. eigenvalues -- 1.69933 1.73407 2.04225 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.613083 0.518889 -0.181611 -0.004220 -0.188804 0.343327 2 C 0.518889 5.419892 0.322998 -0.054280 -0.004209 -0.090454 3 C -0.181611 0.322998 5.793017 0.322034 -0.180716 0.002950 4 C -0.004220 -0.054280 0.322034 5.407673 0.523881 -0.090401 5 C -0.188804 -0.004209 -0.180716 0.523881 5.599182 0.344102 6 N 0.343327 -0.090454 0.002950 -0.090401 0.344102 6.839158 7 H -0.000149 -0.043906 0.318938 -0.043537 -0.000248 0.000649 8 H 0.282147 -0.039339 0.011774 -0.003920 0.012879 -0.042972 9 H -0.037989 0.257173 -0.005198 0.008504 0.000427 0.003437 10 H 0.000493 0.008458 -0.006075 0.262691 -0.037398 0.003387 11 H 0.012632 -0.003807 0.011661 -0.038310 0.286344 -0.043056 12 H 0.000988 0.000289 -0.000318 0.000239 0.000576 0.092479 13 H 0.001402 0.000290 0.000028 0.000296 0.001560 -0.067658 14 H -0.002847 0.000428 0.001142 0.000376 -0.002599 0.101842 15 H 0.002493 0.000148 -0.000332 0.000143 0.002177 -0.064832 7 8 9 10 11 12 1 C -0.000149 0.282147 -0.037989 0.000493 0.012632 0.000988 2 C -0.043906 -0.039339 0.257173 0.008458 -0.003807 0.000289 3 C 0.318938 0.011774 -0.005198 -0.006075 0.011661 -0.000318 4 C -0.043537 -0.003920 0.008504 0.262691 -0.038310 0.000239 5 C -0.000248 0.012879 0.000427 -0.037398 0.286344 0.000576 6 N 0.000649 -0.042972 0.003437 0.003387 -0.043056 0.092479 7 H 0.776442 -0.000102 0.001393 0.001330 -0.000102 0.000000 8 H -0.000102 0.680416 0.007274 0.000002 -0.000013 -0.002349 9 H 0.001393 0.007274 0.697016 -0.000067 0.000002 -0.000017 10 H 0.001330 0.000002 -0.000067 0.685183 0.006891 -0.000017 11 H -0.000102 -0.000013 0.000002 0.006891 0.669503 -0.002367 12 H 0.000000 -0.002349 -0.000017 -0.000017 -0.002367 0.467802 13 H 0.000000 0.000823 0.000004 0.000004 0.000864 0.283626 14 H 0.000008 -0.000416 0.000001 0.000001 -0.000429 -0.000647 15 H -0.000001 0.000047 0.000001 0.000001 0.000059 0.000159 13 14 15 1 C 0.001402 -0.002847 0.002493 2 C 0.000290 0.000428 0.000148 3 C 0.000028 0.001142 -0.000332 4 C 0.000296 0.000376 0.000143 5 C 0.001560 -0.002599 0.002177 6 N -0.067658 0.101842 -0.064832 7 H 0.000000 0.000008 -0.000001 8 H 0.000823 -0.000416 0.000047 9 H 0.000004 0.000001 0.000001 10 H 0.000004 0.000001 0.000001 11 H 0.000864 -0.000429 0.000059 12 H 0.283626 -0.000647 0.000159 13 H 1.076357 0.000207 -0.000064 14 H 0.000207 0.472025 0.264756 15 H -0.000064 0.264756 1.106549 Mulliken atomic charges: 1 1 C -0.359835 2 C -0.292570 3 C -0.410293 4 C -0.291169 5 C -0.357155 6 N -0.331958 7 H -0.010713 8 H 0.093749 9 H 0.068039 10 H 0.075116 11 H 0.100128 12 H 0.159555 13 H -0.297741 14 H 0.166153 15 H -0.311304 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.266086 2 C -0.224532 3 C -0.421006 4 C -0.216053 5 C -0.257028 6 N -0.615295 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= -2.00000 APT atomic charges: 1 1 C 0.168863 2 C 0.054468 3 C -0.821664 4 C 0.049157 5 C 0.168180 6 N -1.158693 7 H -0.096722 8 H -0.090786 9 H -0.112100 10 H -0.104803 11 H -0.084802 12 H 0.577665 13 H -0.554417 14 H 0.602728 15 H -0.597075 Sum of APT charges= -2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078077 2 C -0.057632 3 C -0.918386 4 C -0.055645 5 C 0.083378 6 N -1.129791 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= -2.00000 Electronic spatial extent (au): = 1135.9121 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.9482 Y= -1.0159 Z= 0.7658 Tot= 15.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.5875 YY= -58.0468 ZZ= -85.2249 XY= 1.7726 XZ= 10.0903 YZ= -3.3433 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6344 YY= 15.9063 ZZ= -11.2719 XY= 1.7726 XZ= 10.0903 YZ= -3.3433 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -297.9409 YYY= -5.4515 ZZZ= 23.7847 XYY= -94.9405 XXY= 9.9079 XXZ= 28.2672 XZZ= -137.0332 YZZ= -14.9752 YYZ= 14.9919 XYZ= -11.0139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1240.7396 YYYY= -219.8241 ZZZZ= -925.7494 XXXY= 4.6179 XXXZ= 107.5463 YYYX= -38.2512 YYYZ= -18.3900 ZZZX= 138.8440 ZZZY= -11.4545 XXYY= -255.4176 XXZZ= -411.4802 YYZZ= -213.5246 XXYZ= -45.8364 YYXZ= 54.3600 ZZXY= -2.1889 N-N= 2.248043331602D+02 E-N=-1.048396482680D+03 KE= 2.487844293810D+02 Exact polarizability: 74.482 5.978 58.363 -16.354 5.261 137.596 Approx polarizability: 104.941 10.936 74.031 -32.795 10.613 231.817 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 8 18:18:26 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-5.88106410D+00-3.99682249D-01 3.01289100D-01 Polarizability= 7.44822231D+01 5.97816780D+00 5.83631472D+01 -1.63540783D+01 5.26075749D+00 1.37595723D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000570633 -0.000456617 -0.000274757 2 6 0.000446655 -0.000708110 0.000688726 3 6 -0.000204981 -0.000713627 -0.001009299 4 6 0.000539736 -0.000411002 -0.000002174 5 6 0.000688970 -0.000197901 0.000527291 6 7 -0.000252827 -0.001512055 -0.000287048 7 1 0.000013397 -0.000380111 0.000585743 8 1 -0.000336098 0.000221898 -0.000211359 9 1 -0.000420698 0.000163610 0.000015430 10 1 -0.000397105 0.000079831 -0.000235174 11 1 -0.000398966 0.000047979 0.000109980 12 1 -0.000023750 0.001405570 -0.000704117 13 1 0.000031284 -0.001272067 0.000502888 14 1 -0.000884841 0.000948800 0.001089490 15 1 0.000628591 -0.000995650 -0.000795620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512055 RMS 0.000624763 Leave Link 716 at Sun Jun 8 18:18:28 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 Sun Jun 8 18:18:29 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.8112601806 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 Sun Jun 8 18:18:32 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= 1175 LenP2D= 6031. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:18:33 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 224.8153041069 hartrees. Leave Link 303 at Sun Jun 8 18:18:35 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. Leave Link 401 at Sun Jun 8 18:18:36 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.322823590592 DIIS: error= 1.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.322823590592 IErMin= 1 ErrMin= 1.50D-03 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 6.20D-05 BMatP= 6.20D-05 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.090 Goal= None Shift= 0.000 GapD= 0.090 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.23D-03 MaxDP=1.08D-02 OVMax= 2.54D-02 Cycle 2 Pass 1 IDiag 1: E= -250.322908072090 Delta-E= -0.000084481497 Rises=F Damp=T DIIS: error= 7.18D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.322908072090 IErMin= 2 ErrMin= 7.18D-04 ErrMax= 7.18D-04 EMaxC= 1.00D-01 BMatC= 3.70D-05 BMatP= 6.20D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.18D-03 Coeff-Com: 0.381D+00 0.619D+00 Coeff-En: 0.150D+00 0.850D+00 Coeff: 0.379D+00 0.621D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=4.27D-04 MaxDP=6.30D-03 DE=-8.45D-05 OVMax= 1.12D-02 Cycle 3 Pass 1 IDiag 1: E= -250.323050351129 Delta-E= -0.000142279040 Rises=F Damp=F DIIS: error= 4.53D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.323050351129 IErMin= 3 ErrMin= 4.53D-04 ErrMax= 4.53D-04 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 3.70D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03 Coeff-Com: 0.497D-01 0.367D+00 0.583D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.495D-01 0.365D+00 0.585D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.22D-04 MaxDP=1.42D-03 DE=-1.42D-04 OVMax= 1.52D-03 Cycle 4 Pass 1 IDiag 1: E= -250.323066494891 Delta-E= -0.000016143762 Rises=F Damp=F DIIS: error= 1.45D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.323066494891 IErMin= 4 ErrMin= 1.45D-04 ErrMax= 1.45D-04 EMaxC= 1.00D-01 BMatC= 1.63D-06 BMatP= 1.58D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.45D-03 Coeff-Com: 0.171D-01 0.149D+00 0.288D+00 0.546D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.170D-01 0.149D+00 0.287D+00 0.547D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.24D-05 MaxDP=5.42D-04 DE=-1.61D-05 OVMax= 4.15D-04 Cycle 5 Pass 1 IDiag 1: E= -250.323067748012 Delta-E= -0.000001253121 Rises=F Damp=F DIIS: error= 5.53D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.323067748012 IErMin= 5 ErrMin= 5.53D-05 ErrMax= 5.53D-05 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 1.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-02-0.104D-02 0.177D-01 0.318D+00 0.661D+00 Coeff: 0.344D-02-0.104D-02 0.177D-01 0.318D+00 0.661D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.41D-05 MaxDP=1.74D-04 DE=-1.25D-06 OVMax= 1.67D-04 Cycle 6 Pass 1 IDiag 1: E= -250.323068082405 Delta-E= -0.000000334392 Rises=F Damp=F DIIS: error= 5.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.323068082405 IErMin= 6 ErrMin= 5.28D-06 ErrMax= 5.28D-06 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-02-0.575D-02 0.333D-03 0.841D-01 0.205D+00 0.714D+00 Coeff: 0.246D-02-0.575D-02 0.333D-03 0.841D-01 0.205D+00 0.714D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=1.88D-05 DE=-3.34D-07 OVMax= 2.98D-05 Cycle 7 Pass 1 IDiag 1: E= -250.323068086322 Delta-E= -0.000000003917 Rises=F Damp=F DIIS: error= 2.69D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.323068086322 IErMin= 7 ErrMin= 2.69D-06 ErrMax= 2.69D-06 EMaxC= 1.00D-01 BMatC= 9.82D-10 BMatP= 3.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-02-0.378D-02-0.106D-02 0.169D-01 0.520D-01 0.388D+00 Coeff-Com: 0.547D+00 Coeff: 0.148D-02-0.378D-02-0.106D-02 0.169D-01 0.520D-01 0.388D+00 Coeff: 0.547D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=9.00D-07 MaxDP=8.22D-06 DE=-3.92D-09 OVMax= 1.50D-05 Cycle 8 Pass 1 IDiag 1: E= -250.323068087558 Delta-E= -0.000000001236 Rises=F Damp=F DIIS: error= 8.23D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.323068087558 IErMin= 8 ErrMin= 8.23D-07 ErrMax= 8.23D-07 EMaxC= 1.00D-01 BMatC= 4.59D-11 BMatP= 9.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-03-0.992D-03-0.254D-03-0.409D-02-0.658D-02 0.366D-01 Coeff-Com: 0.167D+00 0.808D+00 Coeff: 0.409D-03-0.992D-03-0.254D-03-0.409D-02-0.658D-02 0.366D-01 Coeff: 0.167D+00 0.808D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=2.94D-07 MaxDP=2.66D-06 DE=-1.24D-09 OVMax= 4.50D-06 Cycle 9 Pass 1 IDiag 1: E= -250.323068087619 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 2.67D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.323068087619 IErMin= 9 ErrMin= 2.67D-07 ErrMax= 2.67D-07 EMaxC= 1.00D-01 BMatC= 4.08D-12 BMatP= 4.59D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-03-0.304D-03 0.282D-04-0.185D-02-0.336D-02-0.363D-02 Coeff-Com: 0.320D-01 0.256D+00 0.721D+00 Coeff: 0.136D-03-0.304D-03 0.282D-04-0.185D-02-0.336D-02-0.363D-02 Coeff: 0.320D-01 0.256D+00 0.721D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=7.55D-08 MaxDP=6.08D-07 DE=-6.12D-11 OVMax= 1.63D-06 Cycle 10 Pass 1 IDiag 1: E= -250.323068087625 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 8.36D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.323068087625 IErMin=10 ErrMin= 8.36D-08 ErrMax= 8.36D-08 EMaxC= 1.00D-01 BMatC= 6.57D-13 BMatP= 4.08D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-04-0.626D-05 0.875D-04-0.391D-03-0.784D-03-0.944D-02 Coeff-Com: -0.124D-01-0.265D-02 0.385D+00 0.641D+00 Coeff: 0.147D-04-0.626D-05 0.875D-04-0.391D-03-0.784D-03-0.944D-02 Coeff: -0.124D-01-0.265D-02 0.385D+00 0.641D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=2.88D-07 DE=-5.85D-12 OVMax= 1.01D-06 Cycle 11 Pass 1 IDiag 1: E= -250.323068087626 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.78D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.323068087626 IErMin=11 ErrMin= 1.78D-08 ErrMax= 1.78D-08 EMaxC= 1.00D-01 BMatC= 1.37D-14 BMatP= 6.57D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-04 0.253D-04-0.659D-05 0.153D-03 0.295D-03 0.285D-03 Coeff-Com: -0.187D-02-0.210D-01-0.435D-01 0.132D-01 0.105D+01 Coeff: -0.120D-04 0.253D-04-0.659D-05 0.153D-03 0.295D-03 0.285D-03 Coeff: -0.187D-02-0.210D-01-0.435D-01 0.132D-01 0.105D+01 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=1.71D-08 MaxDP=1.40D-07 DE=-1.48D-12 OVMax= 5.95D-07 Cycle 12 Pass 1 IDiag 1: E= -250.323068087625 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 8.82D-09 at cycle 12 NSaved= 12. NSaved=12 IEnMin=11 EnMin= -250.323068087626 IErMin=12 ErrMin= 8.82D-09 ErrMax= 8.82D-09 EMaxC= 1.00D-01 BMatC= 4.15D-15 BMatP= 1.37D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.736D-05 0.134D-04-0.117D-04 0.106D-03 0.202D-03 0.105D-02 Coeff-Com: 0.594D-03-0.893D-02-0.562D-01-0.539D-01 0.441D+00 0.676D+00 Coeff: -0.736D-05 0.134D-04-0.117D-04 0.106D-03 0.202D-03 0.105D-02 Coeff: 0.594D-03-0.893D-02-0.562D-01-0.539D-01 0.441D+00 0.676D+00 Gap= 0.090 Goal= None Shift= 0.000 RMSDP=5.75D-09 MaxDP=4.30D-08 DE= 1.53D-12 OVMax= 2.04D-07 SCF Done: E(RB+HF-LYP) = -250.323068088 A.U. after 12 cycles Convg = 0.5753D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487832364153D+02 PE=-1.048429153587D+03 EE= 3.245075449767D+02 Leave Link 502 at Sun Jun 8 18:18:54 2008, MaxMem= 62914560 cpu: 33.6 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 **** Warning!!: The smallest alpha delta epsilon is 0.89666515D-01 Leave Link 801 at Sun Jun 8 18:18:56 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= 1175 LenP2D= 6031. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 8 18:18:57 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 Sun Jun 8 18:18:59 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 Sun Jun 8 18:19:51 2008, MaxMem= 62914560 cpu: 87.3 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 4258276. 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.03D-15 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.740135D+02 2 0.656274D+01 0.573281D+02 3 -0.155897D+02 0.435998D+01 0.135764D+03 Isotropic polarizability for W= 0.000000 89.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 8 18:20:03 2008, MaxMem= 62914560 cpu: 20.5 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -13.90526 -9.83729 -9.83644 -9.81674 -9.81597 Alpha occ. eigenvalues -- -9.77171 -0.49736 -0.36894 -0.36516 -0.23408 Alpha occ. eigenvalues -- -0.21244 -0.12277 -0.09559 -0.07986 -0.07577 Alpha occ. eigenvalues -- -0.05956 -0.03343 -0.00290 0.04156 0.05654 Alpha occ. eigenvalues -- 0.11670 0.12774 0.15000 0.28023 Alpha virt. eigenvalues -- 0.36990 0.44930 0.46208 0.48324 0.48338 Alpha virt. eigenvalues -- 0.49357 0.50903 0.51193 0.51614 0.57672 Alpha virt. eigenvalues -- 0.58005 0.60168 0.61010 0.65860 0.66106 Alpha virt. eigenvalues -- 0.66769 0.69715 0.71842 0.75498 0.76434 Alpha virt. eigenvalues -- 0.77557 0.77589 0.79545 0.81240 0.86282 Alpha virt. eigenvalues -- 0.90078 0.92144 0.94787 0.95497 1.01562 Alpha virt. eigenvalues -- 1.07342 1.07977 1.08123 1.22254 1.23604 Alpha virt. eigenvalues -- 1.25399 1.36882 1.40889 1.43835 1.44963 Alpha virt. eigenvalues -- 1.49561 1.50920 1.55670 1.60666 1.62912 Alpha virt. eigenvalues -- 1.69887 1.73312 2.04312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.591963 0.521372 -0.181116 -0.003354 -0.191770 0.349768 2 C 0.521372 5.430989 0.305573 -0.047576 -0.002975 -0.090894 3 C -0.181116 0.305573 5.843582 0.306425 -0.182498 0.001679 4 C -0.003354 -0.047576 0.306425 5.437581 0.519133 -0.091046 5 C -0.191770 -0.002975 -0.182498 0.519133 5.598590 0.349247 6 N 0.349768 -0.090894 0.001679 -0.091046 0.349247 6.837005 7 H -0.000398 -0.046536 0.322030 -0.047003 -0.000548 0.000642 8 H 0.286743 -0.040138 0.011965 -0.003958 0.012917 -0.042471 9 H -0.035866 0.259038 -0.006272 0.008539 0.000505 0.003403 10 H 0.000508 0.008544 -0.005612 0.256687 -0.036714 0.003409 11 H 0.013041 -0.004036 0.011977 -0.040398 0.285099 -0.042558 12 H 0.001083 0.000337 -0.000341 0.000318 0.001151 0.089044 13 H 0.001237 0.000268 0.000034 0.000298 0.001424 -0.066560 14 H -0.001614 0.000378 0.000994 0.000432 -0.001437 0.089423 15 H 0.001955 0.000153 -0.000311 0.000140 0.001868 -0.061513 7 8 9 10 11 12 1 C -0.000398 0.286743 -0.035866 0.000508 0.013041 0.001083 2 C -0.046536 -0.040138 0.259038 0.008544 -0.004036 0.000337 3 C 0.322030 0.011965 -0.006272 -0.005612 0.011977 -0.000341 4 C -0.047003 -0.003958 0.008539 0.256687 -0.040398 0.000318 5 C -0.000548 0.012917 0.000505 -0.036714 0.285099 0.001151 6 N 0.000642 -0.042471 0.003403 0.003409 -0.042558 0.089044 7 H 0.781317 -0.000100 0.001307 0.001361 -0.000101 0.000000 8 H -0.000100 0.668198 0.006934 0.000002 -0.000011 -0.002272 9 H 0.001307 0.006934 0.694441 -0.000069 0.000001 -0.000015 10 H 0.001361 0.000002 -0.000069 0.700132 0.007104 -0.000016 11 H -0.000101 -0.000011 0.000001 0.007104 0.672994 -0.002335 12 H 0.000000 -0.002272 -0.000015 -0.000016 -0.002335 0.467366 13 H 0.000000 0.000800 0.000004 0.000004 0.000851 0.288236 14 H 0.000007 -0.000477 0.000000 0.000000 -0.000472 -0.000363 15 H -0.000001 0.000066 0.000001 0.000001 0.000067 0.000078 13 14 15 1 C 0.001237 -0.001614 0.001955 2 C 0.000268 0.000378 0.000153 3 C 0.000034 0.000994 -0.000311 4 C 0.000298 0.000432 0.000140 5 C 0.001424 -0.001437 0.001868 6 N -0.066560 0.089423 -0.061513 7 H 0.000000 0.000007 -0.000001 8 H 0.000800 -0.000477 0.000066 9 H 0.000004 0.000000 0.000001 10 H 0.000004 0.000000 0.000001 11 H 0.000851 -0.000472 0.000067 12 H 0.288236 -0.000363 0.000078 13 H 1.066102 0.000098 -0.000031 14 H 0.000098 0.467979 0.286136 15 H -0.000031 0.286136 1.061641 Mulliken atomic charges: 1 1 C -0.353554 2 C -0.294497 3 C -0.428108 4 C -0.296217 5 C -0.353992 6 N -0.328577 7 H -0.011976 8 H 0.101802 9 H 0.068051 10 H 0.064660 11 H 0.098776 12 H 0.157730 13 H -0.292765 14 H 0.158917 15 H -0.290250 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.251752 2 C -0.226447 3 C -0.440084 4 C -0.231557 5 C -0.255215 6 N -0.594945 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= -2.00000 APT atomic charges: 1 1 C 0.193464 2 C 0.026304 3 C -0.811680 4 C 0.026244 5 C 0.195776 6 N -1.178669 7 H -0.103533 8 H -0.083525 9 H -0.110839 10 H -0.113872 11 H -0.086767 12 H 0.569921 13 H -0.543020 14 H 0.569374 15 H -0.549177 Sum of APT charges= -2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.109939 2 C -0.084535 3 C -0.915213 4 C -0.087629 5 C 0.109009 6 N -1.131572 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= -2.00000 Electronic spatial extent (au): = 1135.5169 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.9016 Y= -1.3167 Z= 0.0864 Tot= 14.9599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.3714 YY= -57.8017 ZZ= -85.1546 XY= 1.0999 XZ= 8.8347 YZ= -3.2175 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5955 YY= 15.9742 ZZ= -11.3787 XY= 1.0999 XZ= 8.8347 YZ= -3.2175 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -297.1214 YYY= -6.6154 ZZZ= 18.2191 XYY= -94.2661 XXY= 7.7244 XXZ= 24.5973 XZZ= -135.9894 YZZ= -16.5026 YYZ= 13.2538 XYZ= -10.2858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1237.7834 YYYY= -217.8530 ZZZZ= -922.9692 XXXY= -2.7265 XXXZ= 96.0205 YYYX= -41.3726 YYYZ= -17.0138 ZZZX= 127.8787 ZZZY= -10.0069 XXYY= -253.1462 XXZZ= -407.4448 YYZZ= -210.5850 XXYZ= -42.9760 YYXZ= 50.0872 ZZXY= -6.6142 N-N= 2.248153041069D+02 E-N=-1.048429152672D+03 KE= 2.487832364153D+02 Exact polarizability: 74.014 6.563 57.328 -15.590 4.360 135.764 Approx polarizability: 104.294 11.788 72.636 -31.430 8.954 227.995 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 8 18:20:04 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-5.86274579D+00-5.18034057D-01 3.39743165D-02 Polarizability= 7.40135178D+01 6.56274198D+00 5.73280900D+01 -1.55896873D+01 4.35998200D+00 1.35764421D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001084318 0.000348941 -0.000234759 2 6 -0.000642478 -0.000489306 -0.000546880 3 6 -0.000811959 0.001645382 0.002141394 4 6 0.000616315 -0.000071838 0.000043604 5 6 -0.001006680 -0.000694822 -0.000977020 6 7 -0.000371205 0.000132211 0.003024084 7 1 0.000607816 -0.001467015 0.000233781 8 1 0.000392850 0.000015910 0.000284682 9 1 -0.000320368 0.000140626 -0.000078179 10 1 0.000393447 0.000485734 0.000245459 11 1 -0.000111015 -0.000142904 -0.000000837 12 1 -0.000052828 0.001766808 -0.001769810 13 1 0.000075305 -0.001278692 0.001514735 14 1 0.000617530 -0.001579056 -0.001270953 15 1 -0.000471048 0.001188020 0.001170152 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024084 RMS 0.000983221 Leave Link 716 at Sun Jun 8 18:20:14 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 Sun Jun 8 18:20:16 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 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.8112601806 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 Sun Jun 8 18:20:18 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= 1175 LenP2D= 6031. 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= 936 NPtTot= 118868 NUsed= 125481 NTot= 125513 NSgBfM= 72 72 72 72. Leave Link 302 at Sun Jun 8 18:20:20 2008, MaxMem= 62914560 cpu: 0.9 (Enter /usr/local/gaussian/g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 224.8072162542 hartrees. Leave Link 303 at Sun Jun 8 18:20:21 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. Leave Link 401 at Sun Jun 8 18:20:23 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l502.exe) Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 125480 words used for storage of precomputed grid. Keep R1 integrals in memory in canonical form, NReq= 5309513. IEnd= 161518 IEndB= 161518 NGot= 62914560 MDV= 59320419 LenX= 59320419 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= -250.323927875599 DIIS: error= 1.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -250.323927875599 IErMin= 1 ErrMin= 1.50D-03 ErrMax= 1.50D-03 EMaxC= 1.00D-01 BMatC= 6.20D-05 BMatP= 6.20D-05 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.088 Goal= None Shift= 0.000 GapD= 0.088 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.26D-03 MaxDP=1.16D-02 OVMax= 2.61D-02 Cycle 2 Pass 1 IDiag 1: E= -250.324012724671 Delta-E= -0.000084849072 Rises=F Damp=T DIIS: error= 7.26D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -250.324012724671 IErMin= 2 ErrMin= 7.26D-04 ErrMax= 7.26D-04 EMaxC= 1.00D-01 BMatC= 3.70D-05 BMatP= 6.20D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.26D-03 Coeff-Com: 0.381D+00 0.619D+00 Coeff-En: 0.155D+00 0.845D+00 Coeff: 0.380D+00 0.620D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=4.29D-04 MaxDP=6.65D-03 DE=-8.48D-05 OVMax= 1.15D-02 Cycle 3 Pass 1 IDiag 1: E= -250.324156505572 Delta-E= -0.000143780901 Rises=F Damp=F DIIS: error= 4.48D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -250.324156505572 IErMin= 3 ErrMin= 4.48D-04 ErrMax= 4.48D-04 EMaxC= 1.00D-01 BMatC= 1.58D-05 BMatP= 3.70D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03 Coeff-Com: 0.543D-01 0.365D+00 0.581D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.541D-01 0.363D+00 0.583D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=1.44D-03 DE=-1.44D-04 OVMax= 1.71D-03 Cycle 4 Pass 1 IDiag 1: E= -250.324172721724 Delta-E= -0.000016216152 Rises=F Damp=F DIIS: error= 1.56D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -250.324172721724 IErMin= 4 ErrMin= 1.56D-04 ErrMax= 1.56D-04 EMaxC= 1.00D-01 BMatC= 1.86D-06 BMatP= 1.58D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03 Coeff-Com: 0.204D-01 0.151D+00 0.297D+00 0.531D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.204D-01 0.151D+00 0.296D+00 0.532D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=5.85D-04 DE=-1.62D-05 OVMax= 4.60D-04 Cycle 5 Pass 1 IDiag 1: E= -250.324174199642 Delta-E= -0.000001477918 Rises=F Damp=F DIIS: error= 5.69D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -250.324174199642 IErMin= 5 ErrMin= 5.69D-05 ErrMax= 5.69D-05 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 1.86D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.391D-02-0.651D-03 0.205D-01 0.306D+00 0.670D+00 Coeff: 0.391D-02-0.651D-03 0.205D-01 0.306D+00 0.670D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=1.80D-04 DE=-1.48D-06 OVMax= 1.75D-04 Cycle 6 Pass 1 IDiag 1: E= -250.324174535140 Delta-E= -0.000000335498 Rises=F Damp=F DIIS: error= 5.82D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -250.324174535140 IErMin= 6 ErrMin= 5.82D-06 ErrMax= 5.82D-06 EMaxC= 1.00D-01 BMatC= 4.77D-09 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.261D-02-0.589D-02 0.132D-02 0.917D-01 0.234D+00 0.676D+00 Coeff: 0.261D-02-0.589D-02 0.132D-02 0.917D-01 0.234D+00 0.676D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.17D-06 MaxDP=2.28D-05 DE=-3.35D-07 OVMax= 3.12D-05 Cycle 7 Pass 1 IDiag 1: E= -250.324174540192 Delta-E= -0.000000005052 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -250.324174540192 IErMin= 7 ErrMin= 2.53D-06 ErrMax= 2.53D-06 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 4.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-02-0.390D-02-0.898D-03 0.167D-01 0.554D-01 0.359D+00 Coeff-Com: 0.572D+00 Coeff: 0.154D-02-0.390D-02-0.898D-03 0.167D-01 0.554D-01 0.359D+00 Coeff: 0.572D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=9.68D-07 MaxDP=9.04D-06 DE=-5.05D-09 OVMax= 1.42D-05 Cycle 8 Pass 1 IDiag 1: E= -250.324174541608 Delta-E= -0.000000001417 Rises=F Damp=F DIIS: error= 8.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -250.324174541608 IErMin= 8 ErrMin= 8.89D-07 ErrMax= 8.89D-07 EMaxC= 1.00D-01 BMatC= 4.70D-11 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.442D-03-0.108D-02-0.293D-03-0.370D-02-0.569D-02 0.389D-01 Coeff-Com: 0.164D+00 0.807D+00 Coeff: 0.442D-03-0.108D-02-0.293D-03-0.370D-02-0.569D-02 0.389D-01 Coeff: 0.164D+00 0.807D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=2.40D-06 DE=-1.42D-09 OVMax= 4.73D-06 Cycle 9 Pass 1 IDiag 1: E= -250.324174541671 Delta-E= -0.000000000062 Rises=F Damp=F DIIS: error= 2.79D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -250.324174541671 IErMin= 9 ErrMin= 2.79D-07 ErrMax= 2.79D-07 EMaxC= 1.00D-01 BMatC= 6.35D-12 BMatP= 4.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.183D-03-0.422D-03-0.300D-04-0.233D-02-0.454D-02 0.472D-03 Coeff-Com: 0.469D-01 0.366D+00 0.594D+00 Coeff: 0.183D-03-0.422D-03-0.300D-04-0.233D-02-0.454D-02 0.472D-03 Coeff: 0.469D-01 0.366D+00 0.594D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=8.99D-08 MaxDP=7.45D-07 DE=-6.24D-11 OVMax= 1.97D-06 Cycle 10 Pass 1 IDiag 1: E= -250.324174541680 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -250.324174541680 IErMin=10 ErrMin= 1.18D-07 ErrMax= 1.18D-07 EMaxC= 1.00D-01 BMatC= 9.16D-13 BMatP= 6.35D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.951D-05 0.843D-05 0.901D-04-0.300D-03-0.726D-03-0.916D-02 Coeff-Com: -0.154D-01-0.177D-01 0.246D+00 0.797D+00 Coeff: 0.951D-05 0.843D-05 0.901D-04-0.300D-03-0.726D-03-0.916D-02 Coeff: -0.154D-01-0.177D-01 0.246D+00 0.797D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=5.19D-08 MaxDP=3.72D-07 DE=-8.92D-12 OVMax= 1.48D-06 Cycle 11 Pass 1 IDiag 1: E= -250.324174541683 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.35D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -250.324174541683 IErMin=11 ErrMin= 2.35D-08 ErrMax= 2.35D-08 EMaxC= 1.00D-01 BMatC= 1.63D-14 BMatP= 9.16D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-04 0.213D-04-0.498D-05 0.125D-03 0.255D-03 0.100D-03 Coeff-Com: -0.132D-02-0.188D-01-0.113D-01 0.442D-02 0.103D+01 Coeff: -0.101D-04 0.213D-04-0.498D-05 0.125D-03 0.255D-03 0.100D-03 Coeff: -0.132D-02-0.188D-01-0.113D-01 0.442D-02 0.103D+01 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=1.99D-08 MaxDP=1.64D-07 DE=-3.47D-12 OVMax= 7.11D-07 Cycle 12 Pass 1 IDiag 1: E= -250.324174541684 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.04D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -250.324174541684 IErMin=12 ErrMin= 1.04D-08 ErrMax= 1.04D-08 EMaxC= 1.00D-01 BMatC= 1.08D-14 BMatP= 1.63D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-04 0.201D-04-0.186D-04 0.151D-03 0.306D-03 0.155D-02 Coeff-Com: 0.142D-02-0.128D-01-0.561D-01-0.152D+00 0.591D+00 0.627D+00 Coeff: -0.113D-04 0.201D-04-0.186D-04 0.151D-03 0.306D-03 0.155D-02 Coeff: 0.142D-02-0.128D-01-0.561D-01-0.152D+00 0.591D+00 0.627D+00 Gap= 0.089 Goal= None Shift= 0.000 RMSDP=8.03D-09 MaxDP=5.66D-08 DE=-7.96D-13 OVMax= 2.72D-07 SCF Done: E(RB+HF-LYP) = -250.324174542 A.U. after 12 cycles Convg = 0.8029D-08 -V/T = 2.0062 S**2 = 0.0000 KE= 2.487826971028D+02 PE=-1.048379611646D+03 EE= 3.244655237476D+02 Leave Link 502 at Sun Jun 8 18:20:41 2008, MaxMem= 62914560 cpu: 33.6 (Enter /usr/local/gaussian/g03/l801.exe) Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 **** Warning!!: The smallest alpha delta epsilon is 0.89178344D-01 Leave Link 801 at Sun Jun 8 18:20:42 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= 1175 LenP2D= 6031. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 Leave Link 1101 at Sun Jun 8 18:20:44 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 Sun Jun 8 18:20:45 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 Sun Jun 8 18:21:30 2008, MaxMem= 62914560 cpu: 87.3 (Enter /usr/local/gaussian/g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 62914438 using IRadAn= 2. Generate precomputed XC quadrature information. Store integrals in memory, NReq= 4258276. 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. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.23D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.745511D+02 2 0.585062D+01 0.590723D+02 3 -0.163808D+02 0.439731D+01 0.139410D+03 Isotropic polarizability for W= 0.000000 91.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jun 8 18:21:42 2008, MaxMem= 62914560 cpu: 20.6 (Enter /usr/local/gaussian/g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -13.90832 -9.83693 -9.83619 -9.81629 -9.81534 Alpha occ. eigenvalues -- -9.76799 -0.49844 -0.36798 -0.36492 -0.23292 Alpha occ. eigenvalues -- -0.21240 -0.12440 -0.09765 -0.09069 -0.08337 Alpha occ. eigenvalues -- -0.05880 -0.03388 -0.00112 0.04146 0.05759 Alpha occ. eigenvalues -- 0.11712 0.12325 0.15073 0.28135 Alpha virt. eigenvalues -- 0.37053 0.44591 0.45185 0.48474 0.48495 Alpha virt. eigenvalues -- 0.48562 0.51181 0.51283 0.51635 0.57942 Alpha virt. eigenvalues -- 0.58119 0.60082 0.61114 0.66135 0.66317 Alpha virt. eigenvalues -- 0.66914 0.69753 0.71846 0.75658 0.76534 Alpha virt. eigenvalues -- 0.77674 0.77686 0.79904 0.81325 0.86118 Alpha virt. eigenvalues -- 0.90226 0.92186 0.95274 0.95481 1.01471 Alpha virt. eigenvalues -- 1.06383 1.07501 1.07985 1.21592 1.23187 Alpha virt. eigenvalues -- 1.24596 1.37161 1.41302 1.43663 1.44876 Alpha virt. eigenvalues -- 1.50101 1.50959 1.54524 1.59517 1.63024 Alpha virt. eigenvalues -- 1.69929 1.73478 2.04119 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.620674 0.520721 -0.183108 -0.004113 -0.186398 0.339352 2 C 0.520721 5.394402 0.332409 -0.057518 -0.003988 -0.090062 3 C -0.183108 0.332409 5.766879 0.332026 -0.182983 0.002928 4 C -0.004113 -0.057518 0.332026 5.388678 0.523276 -0.090079 5 C -0.186398 -0.003988 -0.182983 0.523276 5.613662 0.339690 6 N 0.339352 -0.090062 0.002928 -0.090079 0.339690 6.840091 7 H 0.000195 -0.042381 0.329112 -0.042308 0.000079 0.000570 8 H 0.279792 -0.036349 0.011639 -0.003798 0.012612 -0.043765 9 H -0.038914 0.261107 -0.004350 0.008443 0.000452 0.003400 10 H 0.000497 0.008416 -0.004704 0.263888 -0.038823 0.003370 11 H 0.012493 -0.003753 0.011572 -0.035765 0.282057 -0.043850 12 H 0.000290 0.000166 -0.000334 0.000115 -0.000042 0.105794 13 H 0.001651 0.000317 0.000028 0.000334 0.001843 -0.071032 14 H -0.003339 0.000402 0.001142 0.000392 -0.003073 0.103551 15 H 0.002675 0.000148 -0.000332 0.000139 0.002417 -0.065557 7 8 9 10 11 12 1 C 0.000195 0.279792 -0.038914 0.000497 0.012493 0.000290 2 C -0.042381 -0.036349 0.261107 0.008416 -0.003753 0.000166 3 C 0.329112 0.011639 -0.004350 -0.004704 0.011572 -0.000334 4 C -0.042308 -0.003798 0.008443 0.263888 -0.035765 0.000115 5 C 0.000079 0.012612 0.000452 -0.038823 0.282057 -0.000042 6 N 0.000570 -0.043765 0.003400 0.003370 -0.043850 0.105794 7 H 0.747983 -0.000104 0.000989 0.000968 -0.000104 0.000000 8 H -0.000104 0.685308 0.007067 0.000002 -0.000020 -0.002596 9 H 0.000989 0.007067 0.689212 -0.000068 0.000002 -0.000019 10 H 0.000968 0.000002 -0.000068 0.683430 0.006874 -0.000019 11 H -0.000104 -0.000020 0.000002 0.006874 0.679675 -0.002629 12 H 0.000000 -0.002596 -0.000019 -0.000019 -0.002629 0.471184 13 H 0.000000 0.000885 0.000004 0.000005 0.000932 0.261251 14 H 0.000007 -0.000389 0.000001 0.000001 -0.000399 -0.000965 15 H -0.000001 0.000036 0.000001 0.000001 0.000046 0.000274 13 14 15 1 C 0.001651 -0.003339 0.002675 2 C 0.000317 0.000402 0.000148 3 C 0.000028 0.001142 -0.000332 4 C 0.000334 0.000392 0.000139 5 C 0.001843 -0.003073 0.002417 6 N -0.071032 0.103551 -0.065557 7 H 0.000000 0.000007 -0.000001 8 H 0.000885 -0.000389 0.000036 9 H 0.000004 0.000001 0.000001 10 H 0.000005 0.000001 0.000001 11 H 0.000932 -0.000399 0.000046 12 H 0.261251 -0.000965 0.000274 13 H 1.123749 0.000297 -0.000099 14 H 0.000297 0.473210 0.262922 15 H -0.000099 0.262922 1.109993 Mulliken atomic charges: 1 1 C -0.362468 2 C -0.284038 3 C -0.411923 4 C -0.283709 5 C -0.360781 6 N -0.334400 7 H 0.004994 8 H 0.089681 9 H 0.072674 10 H 0.076161 11 H 0.092869 12 H 0.167529 13 H -0.320166 14 H 0.166241 15 H -0.312663 Sum of Mulliken charges= -2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.272787 2 C -0.211364 3 C -0.406929 4 C -0.207547 5 C -0.267912 6 N -0.633459 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= -2.00000 APT atomic charges: 1 1 C 0.145242 2 C 0.077301 3 C -0.842249 4 C 0.073794 5 C 0.145720 6 N -1.143039 7 H -0.078787 8 H -0.092246 9 H -0.106073 10 H -0.102323 11 H -0.089409 12 H 0.610474 13 H -0.601567 14 H 0.605504 15 H -0.602344 Sum of APT charges= -2.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052996 2 C -0.028771 3 C -0.921036 4 C -0.028528 5 C 0.056312 6 N -1.130972 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= -2.00000 Electronic spatial extent (au): = 1136.4550 Charge= -2.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.0552 Y= -1.2746 Z= 1.4077 Tot= 15.1745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.8578 YY= -58.2857 ZZ= -85.4460 XY= 1.4065 XZ= 11.0095 YZ= -3.0086 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6613 YY= 15.9108 ZZ= -11.2495 XY= 1.4065 XZ= 11.0095 YZ= -3.0086 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -299.0266 YYY= -6.4192 ZZZ= 29.9095 XYY= -95.5823 XXY= 9.0579 XXZ= 30.4556 XZZ= -137.7164 YZZ= -16.8413 YYZ= 16.4993 XYZ= -10.4106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1244.6644 YYYY= -221.4766 ZZZZ= -932.8214 XXXY= 2.4981 XXXZ= 113.2574 YYYX= -39.6039 YYYZ= -16.4288 ZZZX= 147.7565 ZZZY= -5.6771 XXYY= -256.9504 XXZZ= -412.7817 YYZZ= -216.8441 XXYZ= -44.7389 YYXZ= 56.7387 ZZXY= -4.8626 N-N= 2.248072162542D+02 E-N=-1.048379612225D+03 KE= 2.487826971028D+02 Exact polarizability: 74.551 5.851 59.072 -16.381 4.397 139.410 Approx polarizability: 105.045 10.710 74.901 -33.093 9.608 234.828 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jun 8 18:21:43 2008, MaxMem= 62914560 cpu: 0.5 (Enter /usr/local/gaussian/g03/l716.exe) Use density number 0. Dipole =-5.92317637D+00-5.01477543D-01 5.53832475D-01 Polarizability= 7.45510819D+01 5.85062458D+00 5.90723037D+01 -1.63808425D+01 4.39730915D+00 1.39410456D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001019798 -0.000248860 0.000120811 2 6 0.000622570 0.000502601 0.000652151 3 6 0.000870904 -0.001679433 -0.002228725 4 6 -0.000702209 0.000026459 -0.000011777 5 6 0.001086306 0.000780070 0.000998453 6 7 0.000349510 -0.000305271 -0.003361101 7 1 -0.000628300 0.001469952 -0.000190269 8 1 -0.000425414 -0.000037124 -0.000266908 9 1 0.000326940 -0.000137031 0.000068193 10 1 -0.000374095 -0.000502328 -0.000194367 11 1 0.000115403 0.000125826 0.000014761 12 1 0.000253431 -0.000973070 0.002518790 13 1 -0.000183204 0.000759249 -0.002074526 14 1 -0.001075911 0.001024202 0.001665317 15 1 0.000783868 -0.000805243 -0.001490256 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361101 RMS 0.001050795 Leave Link 716 at Sun Jun 8 18:21:45 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= 5.74D-04 Max difference between off-diagonal Polarizability IMax= 1 JMax= 3 EMax= 7.42D-03 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 1.45D-02 Max difference between off-diagonal HyperPolarizability IMax= 2 JMax= 3 KMax= 3 EMax= 4.53D-01 Final packed hyperpolarizability: K= 1 block: 1 1 0.113348D+03 K= 2 block: 1 2 1 -0.114397D+03 2 0.121576D+03 -0.102556D+03 K= 3 block: 1 2 3 1 -0.142204D+03 2 0.188354D+03 -0.461214D+03 3 0.209365D+03 -0.100275D+02 -0.964699D+03 Max difference between off-diagonal Polar Derivs IMax= 2 JMax= 3 KMax= 16 EMax= 1.86D-02 Leave Link 106 at Sun Jun 8 18:21:46 2008, MaxMem= 62914560 cpu: 0.2 (Enter /usr/local/gaussian/g03/l716.exe) Dipole =-5.89258732D+00-5.09773784D-01 2.92181229D-01 Polarizability= 7.42607818D+01 6.21308366D+00 5.81580158D+01 -1.59887288D+01 4.38063000D+00 1.37534032D+02 HyperPolar = 1.13347912D+02-1.14396987D+02 1.21576351D+02 -1.02555629D+02-1.42204050D+02 1.88353814D+02 -4.61214306D+02 2.09364589D+02-1.00274516D+01 -9.64699269D+02 Full mass-weighted force constant matrix: Low frequencies --- -16.9029 -4.6130 -0.0008 -0.0004 0.0010 16.1140 Low frequencies --- 68.4867 97.3843 115.5151 Diagonal vibrational polarizability: 73.3234889 169.4539408 218.4037215 Diagonal vibrational hyperpolarizability: -536.0073743 -248.5504790 465.6012937 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 -- 68.4182 97.3718 115.5117 Red. masses -- 1.4182 1.1045 1.0537 Frc consts -- 0.0039 0.0062 0.0083 IR Inten -- 29.3012 2.4139 1.2129 Raman Activ -- 1.2620 30.0007 46.6817 Depolar (P) -- 0.7248 0.7500 0.7492 Depolar (U) -- 0.8405 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.01 0.00 0.04 -0.01 0.00 0.00 0.02 2 6 0.00 0.00 0.00 -0.01 0.04 -0.02 -0.01 0.02 0.02 3 6 -0.06 0.13 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.03 4 6 0.00 0.00 0.00 0.02 -0.04 0.02 -0.01 0.01 0.02 5 6 0.04 -0.08 0.01 0.02 -0.02 0.02 -0.01 0.00 0.02 6 7 0.02 -0.04 0.00 0.02 0.01 0.00 0.01 -0.03 0.02 7 1 -0.12 0.23 0.09 -0.04 -0.02 -0.01 0.02 -0.04 -0.01 8 1 0.07 -0.20 0.01 0.00 0.08 -0.03 -0.01 0.03 0.01 9 1 0.03 -0.06 0.01 -0.03 0.08 -0.03 -0.03 0.06 0.00 10 1 0.03 -0.07 0.01 0.03 -0.08 0.03 -0.02 0.05 0.00 11 1 0.09 -0.19 0.02 0.04 -0.05 0.04 -0.02 0.02 0.01 12 1 -0.18 0.23 0.24 -0.39 -0.18 -0.10 0.14 -0.22 -0.21 13 1 -0.27 0.35 0.34 -0.67 -0.30 -0.17 0.21 -0.34 -0.30 14 1 -0.02 0.20 -0.25 0.21 0.08 0.06 0.00 0.21 -0.37 15 1 -0.03 0.29 -0.38 0.34 0.13 0.10 -0.02 0.36 -0.55 4 5 6 A A A Frequencies -- 118.4952 158.9077 297.6441 Red. masses -- 1.1982 1.8149 1.0612 Frc consts -- 0.0099 0.0270 0.0554 IR Inten -- 21.5580 31.3170 233.0243 Raman Activ -- 34.8235 5.4984 16.6537 Depolar (P) -- 0.7500 0.7418 0.1011 Depolar (U) -- 0.8571 0.8518 0.1837 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 0.01 -0.03 0.01 -0.02 0.01 -0.02 2 6 0.02 -0.02 -0.04 0.04 -0.08 0.01 0.00 -0.01 -0.02 3 6 -0.02 -0.01 -0.01 -0.05 0.11 -0.01 0.01 0.00 -0.05 4 6 -0.02 0.02 0.04 0.03 -0.08 0.01 0.01 0.00 -0.01 5 6 0.03 0.03 0.04 0.01 -0.03 0.01 0.01 0.02 -0.01 6 7 0.06 0.03 0.01 -0.07 0.17 -0.03 0.00 0.00 0.01 7 1 -0.03 -0.02 -0.01 -0.13 0.23 0.13 -0.04 0.07 0.02 8 1 0.08 0.00 -0.05 0.08 -0.25 0.03 -0.01 0.03 -0.03 9 1 0.02 -0.04 -0.07 0.13 -0.33 0.06 0.01 -0.01 0.00 10 1 -0.04 0.03 0.06 0.14 -0.33 0.06 0.00 -0.01 0.00 11 1 0.03 0.05 0.07 0.12 -0.23 0.04 -0.01 0.03 -0.03 12 1 -0.17 -0.08 -0.04 0.09 -0.04 -0.28 0.07 -0.40 0.46 13 1 -0.32 -0.15 -0.08 0.19 -0.20 -0.41 0.07 -0.38 0.39 14 1 -0.40 -0.17 -0.09 -0.10 0.15 0.15 -0.18 0.30 0.21 15 1 -0.69 -0.30 -0.15 -0.09 0.08 0.22 -0.16 0.29 0.17 7 8 9 A A A Frequencies -- 301.9547 411.8454 492.6782 Red. masses -- 1.1382 3.0700 1.8348 Frc consts -- 0.0611 0.3068 0.2624 IR Inten -- 105.3246 5.2197 291.9383 Raman Activ -- 9.1467 15.2807 19.1617 Depolar (P) -- 0.5962 0.7499 0.1268 Depolar (U) -- 0.7471 0.8571 0.2251 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.09 0.20 0.00 0.08 -0.06 -0.01 2 6 0.01 -0.02 0.00 0.07 -0.20 0.04 0.00 0.12 -0.02 3 6 -0.01 0.02 0.01 -0.04 -0.02 -0.01 -0.02 -0.03 0.13 4 6 0.00 -0.02 0.00 -0.08 0.19 -0.04 -0.08 0.09 -0.04 5 6 -0.01 0.02 0.00 0.09 -0.20 0.00 0.00 -0.09 -0.02 6 7 -0.03 0.08 -0.01 0.03 0.02 0.01 -0.03 0.07 -0.02 7 1 -0.02 0.04 0.02 0.14 0.06 0.03 0.34 -0.56 -0.40 8 1 0.01 -0.04 0.01 -0.17 0.47 -0.01 0.16 -0.32 0.01 9 1 0.04 -0.10 0.02 0.12 -0.35 0.06 0.04 -0.07 -0.08 10 1 0.04 -0.10 0.02 -0.16 0.33 -0.07 0.06 -0.08 -0.07 11 1 0.02 -0.03 0.01 0.23 -0.45 0.03 0.13 -0.33 0.00 12 1 0.03 -0.24 0.33 0.02 0.01 0.01 0.01 -0.07 0.11 13 1 0.04 -0.23 0.27 -0.05 -0.03 -0.01 0.02 -0.08 0.09 14 1 0.26 -0.42 -0.36 0.01 0.01 0.00 -0.04 0.08 0.04 15 1 0.23 -0.39 -0.30 0.04 0.01 0.01 -0.04 0.04 0.10 10 11 12 A A A Frequencies -- 553.0969 615.7737 648.1926 Red. masses -- 5.2383 1.9025 3.9114 Frc consts -- 0.9442 0.4250 0.9683 IR Inten -- 22.5858 3.4981 0.4943 Raman Activ -- 8.7848 151.5512 46.7365 Depolar (P) -- 0.7447 0.7500 0.7499 Depolar (U) -- 0.8537 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.14 0.01 -0.10 -0.03 -0.08 0.05 -0.02 0.20 2 6 0.23 0.00 0.07 0.09 0.11 -0.04 -0.15 0.07 0.16 3 6 -0.08 0.05 0.27 -0.01 -0.01 0.00 -0.17 -0.08 -0.04 4 6 -0.17 -0.17 -0.02 0.12 -0.02 0.08 0.01 -0.13 -0.18 5 6 -0.19 -0.01 -0.06 -0.11 -0.07 0.03 0.10 0.05 -0.16 6 7 0.10 -0.08 -0.28 0.03 0.02 0.01 0.17 0.09 0.03 7 1 -0.16 0.17 0.39 -0.31 -0.14 -0.07 -0.29 -0.10 -0.04 8 1 -0.10 0.26 0.20 -0.07 -0.14 -0.05 0.09 0.07 0.13 9 1 0.13 0.13 -0.17 0.32 -0.46 0.20 0.02 -0.46 0.17 10 1 -0.11 0.03 -0.22 -0.08 0.60 -0.15 -0.30 0.44 -0.24 11 1 -0.19 0.21 0.18 -0.16 0.04 0.00 0.13 0.08 -0.07 12 1 0.04 -0.13 0.08 0.05 0.02 0.01 0.05 0.02 0.02 13 1 -0.01 -0.04 0.12 -0.04 -0.02 -0.01 -0.03 -0.02 -0.01 14 1 -0.06 0.11 0.06 0.04 0.02 0.01 0.06 0.03 0.01 15 1 -0.05 0.09 0.06 -0.02 -0.01 0.00 -0.04 -0.02 0.00 13 14 15 A A A Frequencies -- 654.2860 697.4332 721.4691 Red. masses -- 2.3511 2.3911 1.4784 Frc consts -- 0.5930 0.6852 0.4534 IR Inten -- 134.5810 540.4268 9.2587 Raman Activ -- 20.5229 31.7774 85.6445 Depolar (P) -- 0.6675 0.4962 0.7500 Depolar (U) -- 0.8006 0.6633 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.16 -0.02 -0.04 0.01 0.04 0.00 0.13 0.01 2 6 -0.01 -0.05 -0.02 0.00 0.15 0.06 -0.04 -0.01 -0.01 3 6 -0.06 0.08 0.05 0.09 -0.15 -0.13 0.04 0.02 0.01 4 6 0.06 -0.04 -0.03 -0.12 0.09 0.03 -0.04 -0.02 0.00 5 6 -0.06 0.17 -0.04 0.00 0.03 0.05 0.10 -0.09 0.01 6 7 0.06 -0.15 0.07 0.05 -0.04 -0.12 -0.04 -0.02 -0.01 7 1 0.16 -0.27 -0.28 -0.17 0.24 0.23 0.05 0.03 0.01 8 1 0.14 -0.28 -0.05 -0.03 -0.27 0.14 0.27 -0.62 0.02 9 1 0.15 -0.51 0.05 0.23 -0.38 0.28 0.01 -0.15 -0.03 10 1 0.22 -0.40 0.04 0.04 -0.46 0.23 -0.11 0.08 0.01 11 1 0.15 -0.28 -0.06 0.16 -0.20 0.18 -0.27 0.61 -0.02 12 1 0.02 -0.01 -0.05 0.01 0.00 -0.02 -0.02 -0.01 -0.01 13 1 -0.03 0.05 0.03 0.00 0.02 -0.04 0.00 0.00 0.00 14 1 0.00 -0.02 0.06 0.00 -0.01 0.01 -0.05 -0.02 -0.01 15 1 -0.02 0.05 -0.04 0.01 0.00 -0.05 0.04 0.02 0.01 16 17 18 A A A Frequencies -- 819.6116 872.3562 941.3696 Red. masses -- 1.1752 6.2838 1.7739 Frc consts -- 0.4651 2.8175 0.9262 IR Inten -- 1.7332 13.9667 6.5584 Raman Activ -- 5.8223 16.3319 21.0288 Depolar (P) -- 0.7499 0.3791 0.6084 Depolar (U) -- 0.8571 0.5498 0.7566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.01 0.21 0.08 0.08 0.04 0.02 -0.04 2 6 -0.02 0.02 0.00 0.24 0.11 -0.06 -0.05 0.02 -0.04 3 6 -0.03 0.05 0.02 0.05 0.01 -0.24 -0.03 -0.12 0.12 4 6 0.00 0.03 0.00 -0.20 -0.09 -0.16 0.07 0.12 -0.02 5 6 0.05 -0.04 0.00 -0.21 -0.11 -0.01 -0.03 -0.04 -0.08 6 7 0.01 -0.01 -0.02 -0.08 0.00 0.37 0.00 0.00 0.07 7 1 0.08 -0.13 -0.14 -0.03 0.13 -0.12 -0.39 0.28 0.52 8 1 -0.20 0.50 -0.03 0.14 0.27 0.09 0.13 -0.02 -0.11 9 1 0.14 -0.38 0.11 0.33 -0.17 -0.12 -0.06 -0.13 -0.26 10 1 0.15 -0.38 0.11 -0.04 -0.33 -0.20 0.39 -0.21 -0.16 11 1 -0.22 0.49 -0.04 -0.31 0.07 0.00 -0.12 0.02 -0.26 12 1 0.00 -0.01 0.00 -0.02 0.07 -0.04 0.01 0.00 -0.01 13 1 0.00 0.00 0.00 0.00 0.02 -0.05 -0.01 0.01 0.00 14 1 0.00 0.00 0.00 0.03 -0.08 0.00 0.02 0.01 0.00 15 1 0.00 0.00 0.00 0.02 -0.01 -0.06 -0.01 0.00 0.00 19 20 21 A A A Frequencies -- 942.8444 980.4874 1008.1494 Red. masses -- 1.8675 2.6281 4.7503 Frc consts -- 0.9781 1.4886 2.8446 IR Inten -- 1.3693 11.6799 14.1746 Raman Activ -- 44.6281 50.1670 7.6120 Depolar (P) -- 0.7428 0.7500 0.2037 Depolar (U) -- 0.8524 0.8571 0.3385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.06 0.12 0.04 0.07 0.22 0.10 0.18 2 6 0.15 -0.03 0.05 0.08 0.05 -0.06 -0.20 -0.09 0.04 3 6 -0.15 -0.04 -0.07 -0.11 -0.05 -0.02 0.02 0.03 -0.18 4 6 0.05 0.08 0.01 0.06 0.01 0.09 0.17 0.08 0.12 5 6 0.00 -0.03 -0.03 0.13 0.08 -0.02 -0.26 -0.11 0.07 6 7 0.05 0.02 -0.01 -0.21 -0.09 -0.05 0.03 0.00 -0.15 7 1 -0.32 -0.28 -0.26 -0.23 -0.10 -0.05 0.13 -0.12 -0.35 8 1 -0.08 -0.29 0.21 -0.14 0.15 0.29 0.20 0.14 0.16 9 1 -0.04 0.54 0.06 0.12 -0.27 -0.34 -0.23 -0.20 -0.28 10 1 0.19 -0.32 0.12 -0.24 0.21 0.32 0.37 0.08 -0.14 11 1 -0.14 0.20 -0.14 0.13 -0.15 -0.29 -0.28 -0.07 0.05 12 1 0.03 0.01 0.01 -0.19 -0.08 -0.04 -0.01 -0.01 0.03 13 1 -0.02 -0.01 -0.01 0.12 0.05 0.03 0.01 -0.04 0.02 14 1 0.07 0.03 0.02 -0.21 -0.09 -0.04 -0.01 0.03 0.00 15 1 -0.04 -0.02 -0.01 0.14 0.06 0.03 -0.01 0.02 0.03 22 23 24 A A A Frequencies -- 1094.9949 1133.5931 1145.3823 Red. masses -- 1.0212 1.0115 1.0170 Frc consts -- 0.7214 0.7658 0.7861 IR Inten -- 39.4011 109.6941 15.7199 Raman Activ -- 15.8664 162.1066 35.2269 Depolar (P) -- 0.7423 0.6725 0.7497 Depolar (U) -- 0.8521 0.8042 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 7 0.01 -0.03 0.01 -0.01 0.01 0.01 0.02 0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 8 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.04 0.01 -0.05 9 1 0.01 -0.01 0.01 0.00 0.00 0.01 0.01 0.04 0.09 10 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.07 -0.01 -0.08 11 1 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.01 0.06 12 1 -0.18 0.28 0.25 0.31 -0.49 -0.43 0.23 0.10 0.05 13 1 0.12 -0.19 -0.17 -0.21 0.32 0.29 -0.14 -0.06 -0.03 14 1 -0.07 0.43 -0.57 -0.04 0.25 -0.33 -0.72 -0.31 -0.15 15 1 0.05 -0.30 0.38 0.03 -0.17 0.22 0.45 0.19 0.09 25 26 27 A A A Frequencies -- 1175.7883 1205.2834 1223.9938 Red. masses -- 1.0175 1.1197 1.2551 Frc consts -- 0.8288 0.9584 1.1079 IR Inten -- 45.8125 7.3181 43.2354 Raman Activ -- 77.3470 42.8406 8.5128 Depolar (P) -- 0.7500 0.6698 0.7500 Depolar (U) -- 0.8571 0.8022 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.05 0.02 -0.03 -0.06 -0.02 -0.01 2 6 0.00 0.01 0.00 -0.01 -0.01 0.03 0.01 0.03 0.01 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.03 0.03 -0.01 0.00 5 6 -0.01 0.00 -0.01 -0.04 -0.02 -0.05 -0.05 -0.03 -0.02 6 7 -0.01 0.00 0.00 0.00 0.00 -0.01 0.09 0.04 0.02 7 1 0.20 0.09 0.04 0.00 0.00 0.02 0.44 0.20 0.10 8 1 -0.10 -0.05 0.11 0.32 0.09 -0.33 -0.18 -0.11 0.16 9 1 -0.04 -0.06 -0.25 0.07 0.12 0.50 -0.07 -0.08 -0.41 10 1 -0.15 -0.02 0.20 -0.30 -0.05 0.42 -0.24 -0.06 0.34 11 1 -0.05 -0.02 -0.15 -0.15 -0.12 -0.43 -0.13 -0.03 -0.22 12 1 0.66 0.29 0.15 0.01 -0.01 -0.01 -0.33 -0.14 -0.08 13 1 -0.40 -0.17 -0.10 0.00 0.00 0.01 0.20 0.09 0.05 14 1 0.14 0.06 0.03 0.00 0.00 0.01 -0.19 -0.08 -0.04 15 1 -0.09 -0.04 -0.02 0.00 0.01 0.00 0.12 0.05 0.02 28 29 30 A A A Frequencies -- 1286.6013 1346.8043 1410.2818 Red. masses -- 1.5096 1.2602 1.4187 Frc consts -- 1.4723 1.3467 1.6625 IR Inten -- 32.4856 9.5203 43.8244 Raman Activ -- 3.6380 30.8121 14.9747 Depolar (P) -- 0.7500 0.7500 0.1462 Depolar (U) -- 0.8571 0.8571 0.2552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 -0.04 -0.01 0.02 -0.07 -0.02 0.03 2 6 -0.02 -0.04 -0.01 0.05 0.03 0.07 0.05 0.02 0.08 3 6 0.16 0.07 0.04 -0.03 -0.01 -0.01 0.01 0.01 -0.04 4 6 -0.04 0.01 -0.01 0.07 0.03 -0.04 -0.08 -0.03 0.06 5 6 -0.02 -0.01 -0.05 -0.03 -0.02 -0.03 0.05 0.03 0.06 6 7 0.04 0.02 0.01 -0.05 -0.02 -0.01 0.01 0.00 -0.03 7 1 -0.72 -0.32 -0.16 0.04 0.02 0.01 0.03 -0.02 -0.09 8 1 -0.06 0.03 0.04 0.41 0.11 -0.47 0.34 0.11 -0.43 9 1 -0.11 -0.08 -0.36 -0.03 -0.04 -0.30 -0.04 -0.08 -0.40 10 1 -0.25 -0.08 0.28 -0.15 -0.04 0.26 0.23 0.04 -0.35 11 1 0.00 -0.06 -0.05 0.16 0.15 0.59 -0.13 -0.10 -0.53 12 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 13 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 14 1 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 15 1 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 1538.6202 1599.3949 2769.7647 Red. masses -- 6.1128 6.2672 1.0820 Frc consts -- 8.5261 9.4457 4.8906 IR Inten -- 188.6933 12.6068 478.8712 Raman Activ -- 0.7312 88.8129 251.2113 Depolar (P) -- 0.7497 0.1365 0.5071 Depolar (U) -- 0.8569 0.2402 0.6730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.31 -0.12 -0.03 0.32 0.00 0.00 0.00 2 6 0.03 -0.01 -0.33 0.04 0.00 -0.33 0.00 0.00 0.00 3 6 0.03 0.01 0.01 -0.01 -0.02 0.10 -0.01 0.05 -0.06 4 6 -0.10 -0.03 0.32 0.10 0.02 -0.32 0.00 0.00 0.00 5 6 0.00 -0.03 -0.34 -0.02 0.02 0.34 0.00 0.00 0.00 6 7 0.06 0.03 0.01 0.02 0.01 -0.09 0.00 0.00 0.00 7 1 0.39 0.17 0.09 -0.07 0.06 0.19 0.13 -0.65 0.74 8 1 0.29 0.12 -0.10 0.34 0.14 -0.15 0.00 0.00 0.00 9 1 0.16 0.09 0.17 0.17 0.11 0.19 0.04 0.01 -0.02 10 1 0.22 0.08 -0.08 -0.25 -0.08 0.09 -0.03 -0.02 -0.04 11 1 0.22 0.11 0.22 -0.26 -0.13 -0.28 0.01 0.00 0.00 12 1 0.05 0.02 0.01 0.02 -0.04 -0.03 0.00 0.01 -0.01 13 1 -0.02 -0.01 -0.01 -0.01 0.03 0.01 0.00 -0.01 0.01 14 1 0.04 0.02 0.01 -0.01 0.04 -0.03 0.00 -0.01 0.00 15 1 -0.02 -0.01 0.00 0.01 -0.03 0.01 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 2945.3686 2948.8865 3003.9863 Red. masses -- 1.0774 1.0794 1.0924 Frc consts -- 5.5070 5.5305 5.8082 IR Inten -- 105.6909 120.1655 708.4568 Raman Activ -- 103.7595 49.0042 3.1850 Depolar (P) -- 0.7500 0.1377 0.7477 Depolar (U) -- 0.8571 0.2421 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.02 0.01 0.02 -0.03 -0.01 -0.04 2 6 -0.05 -0.02 0.02 -0.05 -0.02 0.01 -0.03 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.03 -0.02 -0.03 0.03 0.02 0.03 -0.02 -0.01 -0.02 5 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.05 -0.02 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.01 0.04 -0.05 0.00 0.00 0.00 8 1 -0.22 -0.08 -0.22 -0.24 -0.10 -0.24 0.42 0.17 0.43 9 1 0.58 0.18 -0.15 0.56 0.18 -0.14 0.29 0.09 -0.08 10 1 0.43 0.27 0.37 -0.42 -0.26 -0.36 0.22 0.13 0.19 11 1 -0.27 -0.13 0.11 0.30 0.15 -0.12 0.53 0.26 -0.23 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 -- 3012.4288 3306.9968 3395.3641 Red. masses -- 1.0949 1.0085 1.0089 Frc consts -- 5.8543 6.4983 6.8532 IR Inten -- 35.6067 2738.2438 4659.4196 Raman Activ -- 343.1177 2490.2225 2844.2547 Depolar (P) -- 0.5294 0.6993 0.2197 Depolar (U) -- 0.6923 0.8230 0.3602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.04 0.02 -0.02 0.00 0.00 0.00 0.01 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 0.00 0.01 -0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 8 1 0.41 0.16 0.42 -0.02 -0.01 -0.02 0.03 0.01 0.03 9 1 0.33 0.11 -0.09 -0.02 0.00 0.01 0.02 0.00 -0.01 10 1 -0.24 -0.15 -0.21 0.01 0.01 0.01 -0.01 -0.01 -0.01 11 1 -0.50 -0.25 0.21 0.03 0.01 -0.01 -0.04 -0.02 0.01 12 1 0.00 -0.04 0.04 0.05 -0.37 0.46 -0.03 0.19 -0.23 13 1 -0.01 0.04 -0.05 -0.06 0.42 -0.52 0.03 -0.21 0.26 14 1 -0.01 0.02 0.02 0.13 -0.21 -0.18 0.25 -0.42 -0.35 15 1 0.01 -0.02 -0.02 -0.14 0.23 0.20 -0.28 0.46 0.39 ------------------- - 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 -- 359.66816 528.60495 798.38796 X -0.21729 0.89491 -0.38976 Y 0.00628 0.40057 0.91624 Z 0.97609 0.19665 -0.09266 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24082 0.16385 0.10849 Rotational constants (GHZ): 5.01780 3.41416 2.26048 Zero-point vibrational energy 281489.9 (Joules/Mol) 67.27769 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 98.44 140.10 166.20 170.49 228.63 (Kelvin) 428.24 434.45 592.55 708.85 795.78 885.96 932.60 941.37 1003.45 1038.03 1179.24 1255.12 1354.42 1356.54 1410.70 1450.50 1575.45 1630.99 1647.95 1691.70 1734.13 1761.05 1851.13 1937.75 2029.08 2213.73 2301.17 3985.07 4237.72 4242.78 4322.06 4334.21 4758.03 4885.17 Zero-point correction= 0.107214 (Hartree/Particle) Thermal correction to Energy= 0.116264 Thermal correction to Enthalpy= 0.117208 Thermal correction to Gibbs Free Energy= 0.074384 Sum of electronic and zero-point Energies= -250.216162 Sum of electronic and thermal Energies= -250.207112 Sum of electronic and thermal Enthalpies= -250.206168 Sum of electronic and thermal Free Energies= -250.248992 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.957 32.020 90.131 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.165 Rotational 0.889 2.981 26.520 Vibrational 71.179 26.058 24.445 Vibration 1 0.598 1.969 4.198 Vibration 2 0.603 1.951 3.506 Vibration 3 0.608 1.937 3.174 Vibration 4 0.609 1.934 3.125 Vibration 5 0.621 1.893 2.563 Vibration 6 0.691 1.678 1.430 Vibration 7 0.694 1.670 1.406 Vibration 8 0.776 1.445 0.920 Vibration 9 0.848 1.266 0.677 Vibration 10 0.908 1.133 0.538 Vibration 11 0.975 0.999 0.423 Q Log10(Q) Ln(Q) Total Bot 0.610904D-34 -34.214027 -78.780708 Total V=0 0.126127D+16 15.100808 34.770895 Vib (Bot) 0.147182D-46 -46.832146 -107.835001 Vib (Bot) 1 0.301508D+01 0.479300 1.103628 Vib (Bot) 2 0.210873D+01 0.324021 0.746085 Vib (Bot) 3 0.177096D+01 0.248208 0.571520 Vib (Bot) 4 0.172520D+01 0.236840 0.545345 Vib (Bot) 5 0.127265D+01 0.104708 0.241098 Vib (Bot) 6 0.639785D+00 -0.193966 -0.446623 Vib (Bot) 7 0.629124D+00 -0.201264 -0.463427 Vib (Bot) 8 0.428990D+00 -0.367553 -0.846321 Vib (Bot) 9 0.335753D+00 -0.473980 -1.091380 Vib (Bot) 10 0.282890D+00 -0.548382 -1.262697 Vib (Bot) 11 0.238550D+00 -0.622421 -1.433178 Vib (V=0) 0.303871D+03 2.482689 5.716602 Vib (V=0) 1 0.355626D+01 0.550994 1.268710 Vib (V=0) 2 0.266719D+01 0.426055 0.981027 Vib (V=0) 3 0.234019D+01 0.369250 0.850231 Vib (V=0) 4 0.229620D+01 0.361009 0.831255 Vib (V=0) 5 0.186734D+01 0.271224 0.624517 Vib (V=0) 6 0.131199D+01 0.117930 0.271544 Vib (V=0) 7 0.130362D+01 0.115149 0.265141 Vib (V=0) 8 0.115881D+01 0.064013 0.147395 Vib (V=0) 9 0.110227D+01 0.042288 0.097372 Vib (V=0) 10 0.107448D+01 0.031198 0.071836 Vib (V=0) 11 0.105399D+01 0.022837 0.052584 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.297611D+08 7.473649 17.208713 Rotational 0.139467D+06 5.144470 11.845580 pyridine4Hm2 IR Spectrum 3 3 3322 2 1 1 1 1 1 11111 1 1 3 3 0099 7 5 5 4 3 2 22111 0 0999 8 8 76666 5 4 4 32 111 9 0 1044 7 9 3 1 4 8 20743 9 0844 7 2 29541 5 9 1 09 51196 5 7 2495 0 9 9 0 7 7 45654 5 8031 2 0 17486 3 3 2 28 98678 X X XXXX X X X X X X XXXXX X XXXX X X XXXXX X X X XX XXXXX 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 pyridine4Hm2 Raman Spectrum 3 3 3322 2 1 1 1 1 1 11111 1 1 3 3 0099 7 5 5 4 3 2 22111 0 0999 8 8 76666 5 4 4 32 111 9 0 1044 7 9 3 1 4 8 20743 9 0844 7 2 29541 5 9 1 09 51196 5 7 2495 0 9 9 0 7 7 45654 5 8031 2 0 17486 3 3 2 28 98678 X X XXXX X X X X X X XXXXX X XXXX X X XXXXX X X X XX XXXXX 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 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037797 0.000048074 -0.000034124 2 6 -0.000019916 -0.000004340 0.000008527 3 6 0.000036173 -0.000011788 -0.000030391 4 6 -0.000035305 -0.000020340 -0.000010488 5 6 0.000050390 0.000042723 0.000042516 6 7 -0.000030544 -0.000090203 -0.000166849 7 1 -0.000008737 0.000008910 0.000001972 8 1 -0.000015933 -0.000010742 0.000014941 9 1 0.000001651 0.000004156 -0.000008219 10 1 0.000006980 -0.000011373 0.000018759 11 1 0.000003257 -0.000004662 0.000009669 12 1 0.000099514 0.000412491 0.000338480 13 1 -0.000051193 -0.000279821 -0.000232492 14 1 -0.000219901 -0.000292769 0.000175204 15 1 0.000145766 0.000209685 -0.000127505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412491 RMS 0.000127361 Leave Link 716 at Sun Jun 8 18:21:49 2008, MaxMem= 62914560 cpu: 0.1 (Enter /usr/local/gaussian/g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050679 RMS 0.000010573 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 --- 0.00000 0.00000 0.00089 0.00176 0.00180 Eigenvalues --- 0.00323 0.00423 0.00464 0.00560 0.00965 Eigenvalues --- 0.01178 0.01211 0.01274 0.01620 0.01847 Eigenvalues --- 0.01938 0.02109 0.02697 0.08215 0.08424 Eigenvalues --- 0.08625 0.09954 0.10228 0.10737 0.13972 Eigenvalues --- 0.19628 0.21591 0.22920 0.24091 0.24888 Eigenvalues --- 0.25848 0.27337 0.31202 0.31350 0.31781 Eigenvalues --- 0.31987 0.33147 0.43930 0.509791000.00000 Eigenvalues --- 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 = 0.000002 Eigenvector: 1 R1 -0.00001 R2 0.00012 R3 0.00001 R4 0.00930 R5 0.00003 R6 0.00000 R7 0.00001 R8 0.00000 R9 -0.00002 R10 0.00000 R11 0.00015 R12 -0.00002 R13 -0.00045 R14 0.00069 R15 0.00053 R16 -0.00003 R17 -0.00011 A1 0.00009 A2 -0.00001 A3 -0.00005 A4 0.00164 A5 0.00000 A6 0.00003 A7 -0.00003 A8 -0.00003 A9 -0.00007 A10 -0.00006 A11 0.00004 A12 -0.00005 A13 0.00002 A14 0.00005 A15 0.00005 A16 -0.00009 A17 0.00048 A18 -0.00014 A19 -0.00111 A20 -0.00134 A21 -0.00209 A22 0.01389 A23 -0.01356 A24 -0.00088 A25 0.00102 A26 0.00306 A27 -0.00106 D1 0.00021 D2 0.00024 D3 -0.00020 D4 -0.00017 D5 -0.01164 D6 -0.01000 D7 0.00027 D8 -0.00155 D9 0.00066 D10 -0.00116 D11 -0.02808 D12 -0.00055 D13 -0.00040 D14 -0.00058 D15 -0.00043 D16 0.00048 D17 0.00059 D18 0.00033 D19 0.00044 D20 -0.00006 D21 0.00007 D22 -0.00017 D23 -0.00004 D24 0.00303 D25 0.00194 D26 -0.00034 D27 0.00536 D28 -0.00047 D29 0.00524 D30 0.00399 D31 0.70255 D32 0.70460 D33 -0.06242 D34 -0.06677 Quadratic step=6.056D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.339D-05. Angle between NR and scaled steps= 18.85 degrees. Angle between quadratic step and forces= 84.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00250122 RMS(Int)= 0.00679223 Iteration 2 RMS(Cart)= 0.00037928 RMS(Int)= 0.00019377 Iteration 3 RMS(Cart)= 0.00000729 RMS(Int)= 0.00019325 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61317 0.00000 0.00000 0.00001 0.00010 2.61328 R2 2.72458 -0.00003 0.00000 -0.00016 -0.00042 2.72416 R3 2.08492 0.00000 0.00000 0.00001 0.00001 2.08493 R4 5.38533 -0.00001 0.00000 0.00382 0.00404 5.38938 R5 2.85723 0.00000 0.00000 -0.00001 -0.00008 2.85715 R6 2.09127 -0.00001 0.00000 -0.00006 -0.00006 2.09121 R7 2.85774 -0.00003 0.00000 -0.00041 -0.00047 2.85727 R8 2.11678 -0.00001 0.00000 -0.00008 -0.00008 2.11670 R9 2.61318 -0.00001 0.00000 -0.00004 0.00004 2.61322 R10 2.09119 0.00001 0.00000 0.00004 0.00004 2.09123 R11 2.72392 0.00005 0.00000 0.00057 0.00044 2.72436 R12 2.08501 0.00000 0.00000 -0.00007 -0.00007 2.08494 R13 5.43338 0.00002 0.00000 0.00206 0.00222 5.43559 R14 3.66682 0.00000 0.00000 -0.00109 -0.00127 3.66555 R15 3.73525 -0.00002 0.00000 -0.00033 -0.00046 3.73479 R16 1.52419 0.00001 0.00000 0.00022 0.00022 1.52441 R17 1.51728 -0.00001 0.00000 0.00004 0.00004 1.51732 A1 2.21000 0.00000 0.00000 0.00016 0.00029 2.21029 A2 2.08648 -0.00002 0.00000 -0.00027 -0.00009 2.08639 A3 1.98453 0.00002 0.00000 0.00016 -0.00013 1.98440 A4 1.47755 0.00002 0.00000 0.00251 0.00275 1.48030 A5 2.17494 -0.00001 0.00000 -0.00017 -0.00007 2.17486 A6 2.03165 0.00000 0.00000 0.00007 -0.00011 2.03153 A7 2.07302 0.00001 0.00000 0.00009 0.00019 2.07322 A8 1.87649 0.00002 0.00000 0.00016 -0.00006 1.87642 A9 1.96403 0.00000 0.00000 0.00026 0.00037 1.96440 A10 1.96410 0.00000 0.00000 0.00016 0.00016 1.96426 A11 2.17474 0.00000 0.00000 0.00009 0.00016 2.17490 A12 2.07318 -0.00001 0.00000 -0.00018 -0.00015 2.07303 A13 2.03161 0.00001 0.00000 0.00012 0.00002 2.03163 A14 2.21023 -0.00002 0.00000 -0.00017 -0.00004 2.21020 A15 2.08618 0.00001 0.00000 0.00016 0.00018 2.08636 A16 1.98458 0.00001 0.00000 0.00002 -0.00015 1.98443 A17 1.58511 0.00001 0.00000 0.00023 0.00032 1.58544 A18 1.91853 0.00001 0.00000 -0.00008 -0.00029 1.91824 A19 1.97660 0.00000 0.00000 -0.00063 -0.00079 1.97581 A20 1.98159 -0.00001 0.00000 -0.00251 -0.00311 1.97848 A21 1.59795 0.00000 0.00000 -0.00085 -0.00034 1.59762 A22 2.67516 0.00000 0.00000 0.00474 0.00455 2.67971 A23 3.12747 0.00000 0.00000 -0.00409 -0.00410 3.12337 A24 2.67810 0.00000 0.00000 0.00196 0.00177 2.67987 A25 3.12710 -0.00001 0.00000 -0.00234 -0.00231 3.12478 A26 2.62437 0.00000 0.00000 0.00086 0.00076 2.62513 A27 2.63836 0.00000 0.00000 0.00077 0.00084 2.63919 D1 0.04357 0.00000 0.00000 0.00031 0.00041 0.04398 D2 3.09293 0.00000 0.00000 0.00029 0.00050 3.09343 D3 -3.02243 -0.00001 0.00000 -0.00066 -0.00076 -3.02319 D4 0.02693 -0.00001 0.00000 -0.00068 -0.00067 0.02626 D5 -1.94459 0.00000 0.00000 0.00086 0.00037 -1.94421 D6 0.70803 0.00001 0.00000 0.00081 0.00035 0.70837 D7 -0.04962 0.00000 0.00000 0.00041 0.00036 -0.04926 D8 2.18914 -0.00001 0.00000 0.00135 0.00128 2.19042 D9 3.02016 0.00000 0.00000 0.00131 0.00147 3.02163 D10 -1.02427 0.00000 0.00000 0.00224 0.00240 -1.02188 D11 0.69189 0.00000 0.00000 -0.00474 -0.00533 0.68656 D12 -0.02541 0.00000 0.00000 -0.00086 -0.00092 -0.02634 D13 -2.19786 -0.00001 0.00000 -0.00135 -0.00133 -2.19919 D14 -3.07275 0.00000 0.00000 -0.00084 -0.00100 -3.07375 D15 1.03800 -0.00001 0.00000 -0.00133 -0.00141 1.03659 D16 0.02530 0.00000 0.00000 0.00080 0.00080 0.02610 D17 3.07163 0.00000 0.00000 0.00125 0.00118 3.07281 D18 2.19770 0.00001 0.00000 0.00136 0.00134 2.19904 D19 -1.03916 0.00001 0.00000 0.00181 0.00172 -1.03744 D20 -0.04334 0.00000 0.00000 -0.00016 -0.00013 -0.04347 D21 3.02235 0.00000 0.00000 -0.00010 -0.00018 3.02218 D22 -3.09172 0.00000 0.00000 -0.00059 -0.00049 -3.09221 D23 -0.02603 0.00000 0.00000 -0.00052 -0.00054 -0.02657 D24 -1.90263 0.00000 0.00000 -0.00330 -0.00363 -1.90626 D25 0.86959 -0.00001 0.00000 -0.00346 -0.00369 0.86590 D26 0.04951 0.00000 0.00000 -0.00048 -0.00050 0.04901 D27 2.30201 0.00001 0.00000 0.00134 0.00113 2.30314 D28 -3.01996 0.00000 0.00000 -0.00055 -0.00047 -3.02043 D29 -0.76747 0.00001 0.00000 0.00127 0.00117 -0.76630 D30 0.89131 -0.00001 0.00000 -0.00621 -0.00643 0.88488 D31 1.07891 0.00000 0.00000 0.16525 0.16539 1.24430 D32 -0.95735 0.00001 0.00000 0.16505 0.16485 -0.79250 D33 1.24517 0.00001 0.00000 0.13467 0.13496 1.38013 D34 -0.79783 0.00000 0.00000 0.13202 0.13170 -0.66613 Item Value Threshold Converged? 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Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 21 minutes 27.5 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 03 at Sun Jun 8 18:21:53 2008.