Entering Gaussian System, Link 0=g09 Input=gau_job.inp Output=gau_job.log Initial command: /home/wangzhen/d/g09/l1.exe /home/wangzhen/d/g09/tmp/Gau-7705.inp -scrdir=/home/wangzhen/d/g09/tmp/ Entering Link 1 = /home/wangzhen/d/g09/l1.exe PID= 7706. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 9-Sep-2014 ****************************************** %chk=gau_job.chk %NProcShared=1 Will use up to 1 processors via shared memory. %mem=256MB ---------------------------------------------------------------------- #P BLYP/6-31G SCF=(Conver=8) NoSymm Force Guess=Read Charge Prop=(Fiel d,Read) ---------------------------------------------------------------------- 1/10=7,18=10,28=-2,30=1,38=1,125=101/1,3; 2/12=2,15=1,17=6,18=5,29=2,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=402,116=-2/1,2,3; 4/5=1/1; 5/5=2,6=8,38=6/2; 6/7=2,8=2,9=2,10=2,14=2,15=1,28=1/1,2; 7/7=1,16=-2,29=1,30=1/1,2,3,16; 1/10=7,18=10,28=-2,30=1/3; 99/12=1/99; Leave Link 1 at Tue Sep 9 10:41:56 2014, MaxMem= 33554432 cpu: 0.0 (Enter /home/wangzhen/d/g09/l101.exe) --------------------------------------------- Gaussian run using SANDER external interface. --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 5.66391 4.22116 -1.23414 H 5.80844 3.14041 -1.24214 H 5.12166 4.52103 -2.13215 C 7.0336 4.83972 -1.32358 N 7.8884 4.5813 -2.38898 C 9.00699 5.26283 -2.19271 H 9.82011 5.2082 -2.90322 N 8.91009 5.94568 -1.05759 H 9.61362 6.54133 -0.67571 C 7.75746 5.65653 -0.50858 H 7.54983 6.14219 0.51732 H 5.08661 4.50204 -0.35327 NAtoms= 12 NQM= 12 NQMF= 0 NMic= 0 NMicF= 0 NTot= 12. 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 1 1 12 14 12 1 14 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 12.0000000 1.0078250 14.0030740 1.0078250 12.0000000 NucSpn= 0 1 1 0 2 0 1 2 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 0.4037610 0.0000000 2.7928460 0.4037610 2.7928460 0.0000000 Atom 11 12 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 Background charge distribution read from input stream: Point Charges: XYZ= 2.0006 1.0001 0.0000 Q= 0.1110 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 2.0009 2.0911 0.0000 Q= -0.3675 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 1.4863 2.4537 0.8897 Q= 0.1110 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 1.4863 2.4537 -0.8897 Q= 0.1110 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 3.4258 2.6399 0.0008 Q= 0.5959 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 4.3885 1.8762 0.0013 Q= -0.5692 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 3.5551 3.9672 -0.0013 Q= -0.4170 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 2.7332 4.5563 -0.0001 Q= 0.2706 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 5.4077 4.3155 0.8901 Q= 0.1347 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 4.7100 6.1297 0.0005 Q= 0.5960 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 3.5996 6.6521 0.0001 Q= -0.5692 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 5.7863 6.8678 0.0016 Q= -0.4170 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 6.5939 6.4169 -0.0379 Q= 0.2706 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 5.8460 8.2862 0.0001 Q= -0.1503 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 4.8188 8.6489 0.0000 Q= 0.0963 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 6.3597 8.6478 0.8899 Q= 0.0963 A= 0.0000 R= 0.0000 C= 0.0000 XYZ= 6.3598 8.6478 -0.8900 Q= 0.0963 A= 0.0000 R= 0.0000 C= 0.0000 Sum of input charges= 0.000000 Moments= 0.287792 0.547335 0.109426 Leave Link 101 at Tue Sep 9 10:41:56 2014, MaxMem= 33554432 cpu: 0.0 (Enter /home/wangzhen/d/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Sep 9 10:41:56 2014, MaxMem= 33554432 cpu: 0.0 (Enter /home/wangzhen/d/g09/l202.exe) --------------------------------------------------------------------------------------------------- Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J --------------------------------------------------------------------------------------------------- 1 1 C 0 5.663910 4.221157 -1.234141 2 2 H 0 5.808442 3.140412 -1.242145 3 3 H 0 5.121658 4.521031 -2.132150 4 4 C 0 7.033604 4.839723 -1.323579 5 5 N 0 7.888402 4.581297 -2.388979 6 6 C 0 9.006991 5.262827 -2.192714 7 7 H 0 9.820112 5.208199 -2.903221 8 8 N 0 8.910092 5.945675 -1.057586 9 9 H 0 9.613615 6.541327 -0.675705 10 10 C 0 7.757459 5.656529 -0.508580 11 11 H 0 7.549826 6.142191 0.517317 12 12 H 0 5.086614 4.502044 -0.353270 --------------------------------------------------------------------------------------------------- Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.663910 4.221157 -1.234141 2 1 0 5.808442 3.140412 -1.242145 3 1 0 5.121658 4.521031 -2.132150 4 6 0 7.033604 4.839723 -1.323579 5 7 0 7.888402 4.581297 -2.388979 6 6 0 9.006991 5.262827 -2.192714 7 1 0 9.820112 5.208199 -2.903221 8 7 0 8.910092 5.945675 -1.057586 9 1 0 9.613615 6.541327 -0.675705 10 6 0 7.757459 5.656529 -0.508580 11 1 0 7.549826 6.142191 0.517317 12 1 0 5.086614 4.502044 -0.353270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090397 0.000000 3 H 1.091045 1.780418 0.000000 4 C 1.505552 2.096500 2.100211 0.000000 5 N 2.532137 2.778059 2.779292 1.390158 0.000000 6 C 3.630445 3.954611 3.955975 2.197423 1.324479 7 H 4.586295 4.809201 4.810636 3.224232 2.094984 8 N 3.680059 4.186144 4.187663 2.194331 2.162865 9 H 4.614674 5.134825 5.136196 3.157793 3.123041 10 C 2.640015 3.266134 3.297390 1.362116 2.170062 11 H 3.211644 3.890862 3.942567 2.313397 3.316260 12 H 1.090000 1.779094 1.779326 2.201430 3.464160 6 7 8 9 10 6 C 0.000000 7 H 1.081189 0.000000 8 N 1.328227 2.185950 0.000000 9 H 2.074578 2.604169 0.997788 0.000000 10 C 2.133692 3.192153 1.309036 2.063036 0.000000 11 H 3.200138 4.210299 2.090278 2.416990 1.153882 12 H 4.396783 5.422813 4.147181 4.975579 2.913824 11 12 11 H 0.000000 12 H 3.084707 0.000000 Symmetry turned off by external request. Stoichiometry C4H6N2 Framework group C1[X(C4H6N2)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 9.4320803 3.4473119 2.5661284 Leave Link 202 at Tue Sep 9 10:41:56 2014, MaxMem= 33554432 cpu: 0.0 (Enter /home/wangzhen/d/g09/l301.exe) Standard basis: 6-31G (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.5482333274 Hartrees. IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Background charge distribution read from rwf. PtFMM for NChg= 29 BoxLen= 40.00 Levels= 1 LMax=20 SMax= 15.7 ICnFMM= 1: Self energy of the charges = -0.5563122619 a.u. MM energy of the charges = 0.0000000000 a.u. Nuclei-charges interaction = 1.0033061794 a.u. Nuclear repulsion after external point charges = 225.9952272449 Hartrees. Leave Link 301 at Tue Sep 9 10:41:56 2014, MaxMem= 33554432 cpu: 0.0 (Enter /home/wangzhen/d/g09/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. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. NRdTot= 745 NPtTot= 94510 NUsed= 99894 NTot= 99926 NSgBfM= 66 66 66 66 66 NAtAll= 12 12. Leave Link 302 at Tue Sep 9 10:41:56 2014, MaxMem= 33554432 cpu: 0.1 (Enter /home/wangzhen/d/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Sep 9 10:41:56 2014, MaxMem= 33554432 cpu: 0.0 (Enter /home/wangzhen/d/g09/l401.exe) Initial guess read from the checkpoint file: gau_job.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Tue Sep 9 10:41:56 2014, MaxMem= 33554432 cpu: 0.0 (Enter /home/wangzhen/d/g09/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. 99773 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=3461877. IEnd= 131803 IEndB= 131803 NGot= 33554432 MDV= 30998298 LenX= 30998298 LenY= 30993501 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= -265.883910889728 DIIS: error= 3.86D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -265.883910889728 IErMin= 1 ErrMin= 3.86D-09 ErrMax= 3.86D-09 EMaxC= 1.00D-01 BMatC= 8.53D-16 BMatP= 8.53D-16 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.200 Goal= None Shift= 0.000 RMSDP=1.51D-09 MaxDP=1.45D-08 OVMax= 2.71D-08 SCF Done: E(RB-LYP) = -265.883910890 A.U. after 1 cycles Convg = 0.1511D-08 -V/T = 2.0055 KE= 2.644210722809D+02 PE=-1.069895178953D+03 EE= 3.135949685379D+02 Leave Link 502 at Tue Sep 9 10:41:57 2014, MaxMem= 33554432 cpu: 0.6 (Enter /home/wangzhen/d/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.09378 -14.00344 -9.97634 -9.96373 -9.94990 Alpha occ. eigenvalues -- -9.91814 -0.96916 -0.80943 -0.70388 -0.64350 Alpha occ. eigenvalues -- -0.56922 -0.53104 -0.51401 -0.41440 -0.40872 Alpha occ. eigenvalues -- -0.40044 -0.35805 -0.35037 -0.34333 -0.24367 Alpha occ. eigenvalues -- -0.20462 -0.19899 Alpha virt. eigenvalues -- 0.00141 0.02713 0.03300 0.07448 0.09054 Alpha virt. eigenvalues -- 0.10844 0.13157 0.17099 0.20010 0.20219 Alpha virt. eigenvalues -- 0.21907 0.28037 0.33972 0.39992 0.46755 Alpha virt. eigenvalues -- 0.47721 0.51482 0.52956 0.56017 0.57766 Alpha virt. eigenvalues -- 0.58460 0.62281 0.63275 0.64444 0.69377 Alpha virt. eigenvalues -- 0.69799 0.73288 0.74881 0.80184 0.80371 Alpha virt. eigenvalues -- 0.84276 0.84968 0.87614 0.88335 0.89621 Alpha virt. eigenvalues -- 0.94090 0.96036 1.04523 1.20425 1.23554 Alpha virt. eigenvalues -- 1.32874 1.41190 1.59060 1.64457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155130 0.371065 0.352018 0.301990 -0.054170 0.008035 2 H 0.371065 0.470626 -0.022009 -0.026375 -0.000566 0.000210 3 H 0.352018 -0.022009 0.562706 -0.022288 -0.001237 0.000296 4 C 0.301990 -0.026375 -0.022288 4.903546 0.442422 -0.090370 5 N -0.054170 -0.000566 -0.001237 0.442422 6.759420 0.490727 6 C 0.008035 0.000210 0.000296 -0.090370 0.490727 4.877692 7 H -0.000128 -0.000005 -0.000005 0.007124 -0.037574 0.369120 8 N 0.005121 -0.000054 -0.000116 -0.055570 -0.108439 0.274500 9 H 0.000013 0.000000 -0.000001 0.009653 0.008066 -0.007137 10 C -0.093277 0.003037 0.003937 0.450218 -0.130016 -0.149531 11 H 0.002995 -0.000094 -0.000058 -0.015232 0.006249 0.008453 12 H 0.359066 -0.024676 -0.036149 -0.051828 0.004111 -0.000443 7 8 9 10 11 12 1 C -0.000128 0.005121 0.000013 -0.093277 0.002995 0.359066 2 H -0.000005 -0.000054 0.000000 0.003037 -0.000094 -0.024676 3 H -0.000005 -0.000116 -0.000001 0.003937 -0.000058 -0.036149 4 C 0.007124 -0.055570 0.009653 0.450218 -0.015232 -0.051828 5 N -0.037574 -0.108439 0.008066 -0.130016 0.006249 0.004111 6 C 0.369120 0.274500 -0.007137 -0.149531 0.008453 -0.000443 7 H 0.569454 -0.062228 0.001310 0.004757 -0.000057 0.000002 8 N -0.062228 6.973624 0.274425 0.310774 -0.043152 0.000216 9 H 0.001310 0.274425 0.433226 -0.025010 0.001212 -0.000008 10 C 0.004757 0.310774 -0.025010 5.359686 0.307348 -0.005520 11 H -0.000057 -0.043152 0.001212 0.307348 0.590392 0.000711 12 H 0.000002 0.000216 -0.000008 -0.005520 0.000711 0.712775 Mulliken atomic charges: 1 1 C -0.407857 2 H 0.228840 3 H 0.162905 4 C 0.146709 5 N -0.378992 6 C 0.218447 7 H 0.148229 8 N -0.569101 9 H 0.304251 10 C -0.036405 11 H 0.141233 12 H 0.041741 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025629 4 C 0.146709 5 N -0.378992 6 C 0.366676 8 N -0.264850 10 C 0.104828 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 14084.7365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8909 Y= 1.3380 Z= 1.4266 Tot= 2.7204 Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9585 YY= -20.3374 ZZ= -41.0839 XY= 25.4037 XZ= 8.8941 YZ= 5.3638 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.1127 YY= -0.1831 ZZ= -20.9296 XY= 25.4037 XZ= 8.8941 YZ= 5.3638 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -297.5889 YYY= -412.9813 ZZZ= 170.2505 XYY= -47.8464 XXY= 172.4389 XXZ= 89.1895 XZZ= -308.0261 YZZ= -200.4794 YYZ= 70.2461 XYZ= 25.6483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6403.9173 YYYY= -4662.8615 ZZZZ= -640.5079 XXXY= 113.6556 XXXZ= 1134.3843 YYYX= -2495.7983 YYYZ= 821.3967 ZZZX= 1306.0924 ZZZY= 817.3944 XXYY= -292.6540 XXZZ= -2434.8346 YYZZ= -1105.2247 XXYZ= 256.8225 YYXZ= 443.7447 ZZXY= -1518.4132 N-N= 2.259952272449D+02 E-N=-1.069895178821D+03 KE= 2.644210722809D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Tue Sep 9 10:41:57 2014, MaxMem= 33554432 cpu: 0.1 (Enter /home/wangzhen/d/g09/l602.exe) ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at 5.663910 4.221157 -1.234141 Atomic Center 2 is at 5.808442 3.140412 -1.242145 Atomic Center 3 is at 5.121658 4.521031 -2.132150 Atomic Center 4 is at 7.033604 4.839723 -1.323579 Atomic Center 5 is at 7.888402 4.581297 -2.388979 Atomic Center 6 is at 9.006991 5.262827 -2.192714 Atomic Center 7 is at 9.820112 5.208199 -2.903221 Atomic Center 8 is at 8.910092 5.945675 -1.057586 Atomic Center 9 is at 9.613615 6.541327 -0.675705 Atomic Center 10 is at 7.757459 5.656529 -0.508580 Atomic Center 11 is at 7.549826 6.142191 0.517317 Atomic Center 12 is at 5.086614 4.502044 -0.353270 Read-in Center 13 is at 2.000595 1.000144 -0.000008 Read-in Center 14 is at 2.000878 2.091144 0.000029 Read-in Center 15 is at 1.486275 2.453704 0.889678 Read-in Center 16 is at 1.486281 2.453713 -0.889689 Read-in Center 17 is at 3.425761 2.639879 0.000762 Read-in Center 18 is at 4.388453 1.876238 0.001278 Read-in Center 19 is at 3.555078 3.967167 -0.001251 Read-in Center 20 is at 2.733237 4.556301 -0.000070 Read-in Center 21 is at 5.407733 4.315527 0.890142 Read-in Center 22 is at 4.709991 6.129746 0.000549 Read-in Center 23 is at 3.599645 6.652141 0.000146 Read-in Center 24 is at 5.786293 6.867824 0.001616 Read-in Center 25 is at 6.593889 6.416884 -0.037945 Read-in Center 26 is at 5.845973 8.286242 0.000089 Read-in Center 27 is at 4.818803 8.648946 -0.000014 Read-in Center 28 is at 6.359746 8.647836 0.889922 Read-in Center 29 is at 6.359754 8.647774 -0.889972 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.776428 0.000736 0.008051 0.004039 2 Atom -1.098877 0.002801 -0.035342 0.001258 3 Atom -1.119954 -0.027578 0.017972 -0.037208 4 Atom -14.761258 -0.031764 0.005090 0.025761 5 Atom -18.408054 -0.043715 -0.103041 -0.130777 6 Atom -14.717587 0.024549 -0.008518 -0.033540 7 Atom -1.075540 0.041209 0.002225 -0.030008 8 Atom -18.321375 0.009327 0.014983 0.003647 9 Atom -0.979303 0.050626 0.046740 0.032094 10 Atom -14.770338 -0.062230 0.000396 0.040831 11 Atom -1.116568 -0.026437 -0.002755 0.002347 12 Atom -1.141354 -0.024193 0.032852 0.058877 13 -0.000840 -0.000162 -0.000030 -0.000029 14 -0.000882 -0.000222 0.000086 0.000010 15 -0.001087 -0.000051 0.000117 -0.000013 16 -0.001222 -0.000150 0.000112 -0.000098 17 0.000235 -0.000826 0.000254 0.000589 18 0.002385 -0.001545 -0.000640 0.001765 19 -0.000096 -0.003187 0.000206 0.000916 20 -0.002508 0.000182 0.000818 -0.000108 21 -0.004117 0.007920 0.000047 0.010147 22 -0.013626 0.004480 0.000404 -0.003093 23 -0.006719 0.001911 -0.000434 -0.000920 24 -0.020091 0.005138 -0.005355 -0.006907 25 -0.020854 -0.029072 0.013045 -0.022556 26 -0.007078 -0.000082 -0.003400 -0.002316 27 -0.004971 0.000384 -0.001635 -0.001018 28 -0.000672 -0.001900 -0.001060 -0.001770 29 -0.006891 -0.000940 -0.004003 -0.001072 ----------------------------------------------------------------- Leave Link 602 at Tue Sep 9 10:41:57 2014, MaxMem= 33554432 cpu: 0.0 (Enter /home/wangzhen/d/g09/l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. Leave Link 701 at Tue Sep 9 10:41:57 2014, MaxMem= 33554432 cpu: 0.1 (Enter /home/wangzhen/d/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Sep 9 10:41:57 2014, MaxMem= 33554432 cpu: 0.0 (Enter /home/wangzhen/d/g09/l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2527 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Leave Link 703 at Tue Sep 9 10:41:58 2014, MaxMem= 33554432 cpu: 1.3 (Enter /home/wangzhen/d/g09/l716.exe) Dipole = 7.43931321D-01 5.26402652D-01 5.61251551D-01 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020491865 0.004906567 -0.008108779 2 1 -0.009438940 -0.008740573 0.002832217 3 1 -0.009321884 -0.001513713 -0.003884855 4 6 -0.002126618 -0.011216331 -0.002493836 5 7 -0.019017230 -0.027267106 -0.035240597 6 6 0.009322974 -0.025917620 -0.053569258 7 1 0.006470949 0.006766455 0.004536631 8 7 0.073511065 0.032501514 0.000661534 9 1 0.011024850 0.010057727 0.008819359 10 6 -0.074822199 0.033449292 0.109880200 11 1 0.005951983 -0.018787117 -0.024460945 12 1 -0.006269369 -0.001003472 0.005313559 ------------------------------------------------------------------- Cartesian Forces: Max 0.109880200 RMS 0.030557309 Force constants in Cartesian coordinates: 1 2 3 4 5 1 0.691134D+00 2 -0.231099D-01 0.692379D+00 3 -0.348487D-01 0.208612D-01 0.753131D+00 4 -0.380492D-01 0.205229D-01 -0.874152D-02 0.102993D+00 5 0.341182D-01 -0.303674D+00 0.970158D-02 -0.438743D-01 0.382468D+00 6 -0.175903D-02 0.103090D-01 -0.174750D-01 -0.174790D-01 0.148612D-01 7 -0.108996D+00 0.367790D-01 -0.127457D+00 0.421245D-01 -0.587470D-02 8 0.355797D-01 -0.522563D-01 0.640662D-01 0.117600D-01 0.419471D-01 9 -0.114306D+00 0.732508D-01 -0.196787D+00 -0.923205D-02 0.138985D-01 10 -0.245746D+00 -0.819003D-01 0.146821D-01 0.466907D-01 0.677528D-03 11 -0.770962D-01 -0.111983D+00 -0.144651D-01 -0.259386D-01 0.325772D-01 12 0.194284D-01 -0.119667D-01 -0.995470D-01 -0.340876D-02 0.252313D-02 13 0.349772D-01 0.157213D-02 0.559984D-02 0.424582D-01 -0.712028D-02 14 -0.305622D-02 0.431876D-01 0.638876D-02 0.459931D-02 0.305777D-01 15 -0.594972D-03 0.306811D-02 0.452741D-01 0.122629D-02 -0.116790D-02 16 0.369201D-01 -0.528921D-02 -0.794984D-02 0.390593D-01 -0.397735D-02 17 0.218315D-02 0.288389D-01 -0.165834D-01 0.781106D-02 0.275685D-01 18 0.438842D-02 -0.106407D-01 0.169213D-01 0.944363D-02 -0.863115D-02 19 0.381334D-01 -0.852503D-02 -0.168204D-01 0.432612D-01 -0.781773D-02 20 0.501185D-02 0.222360D-01 -0.246072D-01 0.125134D-01 0.232707D-01 21 0.556351D-02 -0.138444D-01 0.739182D-02 0.138908D-01 -0.126957D-01 22 0.338237D-01 0.258591D-02 0.964624D-02 0.303188D-01 0.401116D-02 23 0.509786D-04 0.338255D-01 -0.106200D-01 0.439098D-02 0.306943D-01 24 0.524284D-02 -0.126328D-01 0.146459D-01 0.107549D-01 -0.982960D-02 25 0.312716D-01 0.855015D-02 0.168699D-01 0.261287D-01 0.784076D-02 26 0.230464D-02 0.289726D-01 -0.113153D-01 0.575416D-02 0.294484D-01 27 0.654761D-02 -0.162932D-01 0.256009D-02 0.163479D-01 -0.149414D-01 28 0.393739D-01 -0.122828D-01 -0.563535D-02 0.282514D-01 0.594532D-02 29 -0.825471D-02 0.517988D-01 -0.696289D-02 -0.113134D-02 0.356502D-01 30 0.278466D-02 -0.287601D-02 0.532890D-01 0.351271D-02 -0.315860D-02 31 0.279042D-01 0.163927D-01 0.260309D-01 0.207524D-01 0.127546D-01 32 0.688105D-03 0.341024D-01 0.118249D-01 -0.453312D-02 0.388506D-01 33 0.132099D-04 -0.665661D-03 0.259533D-01 0.360578D-02 -0.329556D-02 34 -0.124256D+00 0.447045D-01 0.128624D+00 0.325013D-01 0.331687D-02 35 0.315805D-01 -0.509379D-01 -0.282887D-01 0.812557D-02 0.471117D-01 36 0.107540D+00 -0.385697D-01 -0.188868D+00 -0.199206D-01 0.127356D-01 6 7 8 9 10 6 0.128413D+00 7 -0.140353D-01 0.172396D+00 8 0.444976D-01 -0.477432D-01 0.118182D+00 9 0.780640D-01 0.101288D+00 -0.513062D-01 0.323535D+00 10 -0.297257D-02 0.303219D-01 -0.429689D-02 -0.245491D-04 0.828472D+00 11 0.514653D-02 0.761432D-02 0.419121D-01 -0.392585D-03 0.215799D+00 12 0.421443D-01 -0.224044D-01 -0.917869D-02 0.491370D-01 -0.968008D-01 13 -0.185703D-01 0.426807D-01 -0.654222D-02 -0.178409D-01 -0.208376D+00 14 -0.920480D-02 0.515664D-02 0.296296D-01 -0.111007D-01 0.160413D-02 15 0.309827D-01 0.107716D-02 -0.516834D-03 0.321075D-01 0.151017D+00 16 -0.100378D-01 0.392753D-01 -0.392942D-02 -0.101271D-01 0.248378D-01 17 -0.180170D-01 0.819883D-02 0.276545D-01 -0.181774D-01 0.119889D-01 18 0.129249D-01 0.991244D-02 -0.852712D-02 0.127309D-01 0.227942D-01 19 -0.197298D-01 0.436858D-01 -0.772350D-02 -0.199055D-01 0.368388D-01 20 -0.288635D-01 0.131346D-01 0.234085D-01 -0.291204D-01 -0.525215D-04 21 0.266698D-02 0.145804D-01 -0.125427D-01 0.238174D-02 0.316526D-02 22 0.101231D-01 0.301009D-01 0.396281D-02 0.102132D-01 0.272303D-01 23 -0.101282D-01 0.460896D-02 0.307427D-01 -0.102184D-01 -0.156683D-01 24 0.990030D-02 0.112888D-01 -0.971113D-02 0.967945D-02 -0.216076D-01 25 0.197880D-01 0.257028D-01 0.774626D-02 0.199641D-01 0.348287D-01 26 -0.132725D-01 0.603981D-02 0.295118D-01 -0.133907D-01 -0.171958D-02 27 -0.300050D-02 0.171594D-01 -0.147613D-01 -0.333620D-02 0.381639D-02 28 0.157409D-01 0.281299D-01 0.527007D-02 0.147839D-01 -0.246167D+00 29 0.871836D-03 -0.159471D-02 0.368739D-01 0.312475D-02 -0.121757D+00 30 0.275924D-01 0.391845D-02 -0.382226D-02 0.262535D-01 -0.760143D-01 31 0.321890D-01 0.200596D-01 0.126008D-01 0.324756D-01 0.562678D-01 32 0.104561D-01 -0.475816D-02 0.388007D-01 0.105492D-01 0.103943D-03 33 0.263904D-01 0.378479D-02 -0.325584D-02 0.263164D-01 0.492536D-02 34 0.674290D-02 0.510094D-01 -0.668442D-02 -0.728933D-02 0.312910D-01 35 -0.665619D-02 -0.215615D-01 0.500840D-01 0.328832D-01 -0.477880D-02 36 0.778864D-01 0.886886D-03 0.505826D-02 0.564083D-01 -0.298041D-02 11 12 13 14 15 11 0.502625D+00 12 0.253803D+00 0.742631D+00 13 0.206069D-01 0.181967D+00 0.712931D+00 14 -0.670428D-01 -0.871952D-01 0.229703D+00 0.319956D+00 15 -0.101085D+00 -0.288425D+00 -0.119832D+00 0.176347D+00 0.462181D+00 16 -0.798148D-02 -0.850729D-02 -0.413165D+00 -0.216672D+00 -0.284248D-01 17 0.389364D-01 0.341605D-02 -0.233468D+00 -0.174000D+00 -0.688162D-01 18 0.192117D-01 0.426750D-01 -0.538553D-01 -0.816330D-01 -0.986050D-01 19 -0.360784D-02 -0.273165D-02 0.397944D-01 0.110312D-01 0.168689D-01 20 0.358114D-01 -0.808797D-02 0.701876D-02 0.535586D-01 0.176679D-01 21 -0.526349D-02 0.298896D-01 0.116067D-01 0.148451D-01 0.536909D-01 22 0.518070D-03 0.837384D-02 0.443138D-01 -0.193565D-01 -0.302767D-01 23 0.338018D-01 0.126812D-01 0.813100D-02 0.378865D-01 -0.150383D-01 24 -0.269699D-02 0.506744D-01 0.132514D-01 0.614251D-02 0.441535D-01 25 -0.849120D-03 0.535858D-02 0.250757D-01 -0.839976D-02 -0.351083D-03 26 0.384786D-01 -0.534769D-02 0.500826D-02 0.432676D-01 -0.164868D-02 27 -0.629085D-02 0.288280D-01 0.218212D-01 0.902141D-02 0.398745D-01 28 -0.133284D+00 -0.952328D-01 0.469692D-01 0.104873D-01 0.113317D-01 29 -0.226872D+00 -0.153017D+00 -0.368622D-02 0.358914D-01 -0.259344D-02 30 -0.143783D+00 -0.269695D+00 -0.115876D-01 -0.125279D-01 0.262947D-01 31 -0.563144D-02 -0.599768D-02 0.181736D-01 -0.121079D-01 -0.165444D-02 32 0.522564D-01 -0.152414D-01 -0.750936D-02 0.355336D-01 -0.340763D-02 33 -0.103355D-01 0.387516D-01 0.555952D-02 0.263465D-03 0.368629D-01 34 0.985036D-02 0.199551D-01 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-0.502178D-02 -0.123393D+00 -0.126303D+00 0.123891D-01 -0.174591D-01 30 0.441736D-01 0.174958D+00 0.800233D-02 -0.213680D+00 -0.155866D-01 31 -0.310812D-01 0.539798D-01 -0.119758D-02 0.324414D-03 0.522265D-01 32 -0.100963D-01 -0.259751D-03 0.519379D-01 -0.430379D-02 0.941559D-02 33 0.427384D-01 0.100881D-02 -0.538301D-02 0.441984D-01 -0.680463D-02 34 -0.765954D-02 0.371275D-01 -0.242123D-02 -0.593036D-02 0.394380D-01 35 -0.235698D-01 0.744678D-02 0.272570D-01 -0.182488D-01 0.145565D-01 36 0.182702D-02 0.103884D-01 -0.103938D-01 0.924997D-02 0.203067D-01 26 27 28 29 30 26 0.251140D+00 27 0.115555D+00 0.217891D+00 28 -0.124982D-01 -0.613452D-02 0.916097D+00 29 0.513257D-01 0.466611D-02 0.249668D+00 0.530640D+00 30 -0.119762D-02 0.705663D-01 -0.136526D+00 0.224263D+00 0.794881D+00 31 -0.970791D-02 -0.384307D-01 -0.535442D-01 0.983017D-02 0.197214D-01 32 0.245171D-01 -0.836956D-02 0.149908D-01 -0.900262D-01 -0.791909D-01 33 0.681201D-02 0.421213D-01 0.279781D-01 -0.739412D-01 -0.205065D+00 34 -0.317290D-02 -0.901440D-02 0.379933D-01 0.118484D-02 -0.225569D-02 35 0.249439D-01 -0.277390D-01 0.116448D-01 0.352151D-01 -0.515805D-02 36 -0.136205D-01 -0.398903D-02 0.150042D-01 0.324665D-02 0.260696D-01 31 32 33 34 35 31 0.136638D+00 32 0.813298D-03 0.129779D+00 33 -0.467452D-01 0.863138D-01 0.270490D+00 34 0.424026D-01 0.249961D-02 -0.198827D-02 0.176027D+00 35 0.236790D-01 0.423993D-01 -0.611827D-02 -0.350811D-01 0.131456D+00 36 0.330329D-01 0.107302D-01 0.261724D-01 -0.115590D+00 0.841180D-01 36 36 0.317855D+00 Leave Link 716 at Tue Sep 9 10:41:58 2014, MaxMem= 33554432 cpu: 0.0 (Enter /home/wangzhen/d/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00001 0.00004 0.00444 0.01266 0.02072 Eigenvalues --- 0.02720 0.04226 0.05396 0.06839 0.07961 Eigenvalues --- 0.08726 0.11376 0.13229 0.13667 0.14740 Eigenvalues --- 0.18011 0.21406 0.26871 0.29445 0.33050 Eigenvalues --- 0.39567 0.41649 0.41649 0.41649 0.41649 Eigenvalues --- 0.45408 0.55902 0.77787 0.86407 0.95061 Eigenvalues --- 0.95304 1.19609 1.46324 1.52257 1.79511 Eigenvalues --- 1.84777 Eigenvalue 1 is 1.13D-05 Eigenvector: Y3 Y11 Y9 Z2 Z9 1 0.40898 -0.37253 -0.35109 -0.32425 0.22481 Z11 X2 Y8 Y10 X9 1 0.21470 -0.19686 -0.19671 -0.18770 0.17756 Eigenvalue 2 is 4.03D-05 Eigenvector: Y7 Y12 Z7 Y6 Y11 1 0.43958 -0.35310 -0.26952 0.26661 -0.23660 Z12 Z3 X7 Y5 X2 1 0.21845 0.21639 -0.21229 0.19565 0.19319 Quadratic step=4.008D+01 exceeds max=3.000D-01 adjusted using Lamda=-3.819D-02. Angle between NR and scaled steps= 68.91 degrees. Angle between quadratic step and forces= 46.68 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 10.70324 0.02049 0.00000 0.01744 0.01744 10.72068 Y1 7.97683 0.00491 0.00000 -0.00434 -0.00434 7.97249 Z1 -2.33219 -0.00811 0.00000 -0.01949 -0.01949 -2.35168 X2 10.97636 -0.00944 0.00000 -0.09465 -0.09465 10.88171 Y2 5.93452 -0.00874 0.00000 -0.03704 -0.03704 5.89748 Z2 -2.34731 0.00283 0.00000 0.00902 0.00902 -2.33829 X3 9.67853 -0.00932 0.00000 -0.04211 -0.04211 9.63643 Y3 8.54351 -0.00151 0.00000 -0.01820 -0.01820 8.52531 Z3 -4.02918 -0.00388 0.00000 -0.01322 -0.01322 -4.04240 X4 13.29159 -0.00213 0.00000 0.02430 0.02430 13.31588 Y4 9.14575 -0.01122 0.00000 -0.00303 -0.00303 9.14272 Z4 -2.50120 -0.00249 0.00000 0.02345 0.02345 -2.47775 X5 14.90692 -0.01902 0.00000 -0.05270 -0.05270 14.85422 Y5 8.65740 -0.02727 0.00000 -0.01270 -0.01270 8.64470 Z5 -4.51452 -0.03524 0.00000 -0.09760 -0.09760 -4.61211 X6 17.02075 0.00932 0.00000 -0.00944 -0.00944 17.01131 Y6 9.94530 -0.02592 0.00000 -0.01181 -0.01181 9.93349 Z6 -4.14363 -0.05357 0.00000 -0.08481 -0.08481 -4.22844 X7 18.55732 0.00647 0.00000 0.03110 0.03110 18.58842 Y7 9.84207 0.00677 0.00000 0.05813 0.05813 9.90020 Z7 -5.48629 0.00454 0.00000 -0.04172 -0.04172 -5.52801 X8 16.83763 0.07351 0.00000 0.07915 0.07915 16.91678 Y8 11.23570 0.03250 0.00000 0.01565 0.01565 11.25135 Z8 -1.99855 0.00066 0.00000 0.02421 0.02421 -1.97434 X9 18.16710 0.01102 0.00000 0.11072 0.11072 18.27782 Y9 12.36132 0.01006 0.00000 0.01995 0.01995 12.38127 Z9 -1.27690 0.00882 0.00000 0.03110 0.03110 -1.24580 X10 14.65947 -0.07482 0.00000 -0.02410 -0.02410 14.63538 Y10 10.68929 0.03345 0.00000 0.04769 0.04769 10.73698 Z10 -0.96108 0.10988 0.00000 0.13303 0.13303 -0.82805 X11 14.26710 0.00595 0.00000 -0.00714 -0.00714 14.25997 Y11 11.60706 -0.01879 0.00000 -0.06169 -0.06169 11.54536 Z11 0.97759 -0.02446 0.00000 0.06208 0.06208 1.03967 X12 9.61231 -0.00627 0.00000 -0.01986 -0.01986 9.59245 Y12 8.50763 -0.00100 0.00000 -0.00749 -0.00749 8.50014 Z12 -0.66758 0.00531 0.00000 -0.01662 -0.01662 -0.68420 Item Value Threshold Converged? Maximum Force 0.109880 0.000450 NO RMS Force 0.030557 0.000300 NO Maximum Displacement 0.133030 0.001800 NO RMS Displacement 0.050063 0.001200 NO Predicted change in Energy=-2.061477D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Sep 9 10:41:58 2014, MaxMem= 33554432 cpu: 0.0 (Enter /home/wangzhen/d/g09/l9999.exe) Test job not archived. 1\1\GINC-LOCALHOST\Force\RBLYP\6-31G\C4H6N2\WANGZHEN\09-Sep-2014\0\\#P BLYP/6-31G SCF=(Conver=8) NoSymm Force Guess=Read Charge Prop=(Field, Read)\\Gaussian run using SANDER external interface.\\0,1\C,5.66390978 22,4.2211574142,-1.2341408983\H,5.808441835,3.1404117105,-1.2421449884 \H,5.1216584037,4.5210309915,-2.1321495025\C,7.0336041257,4.8397232263 ,-1.3235787552\N,7.888402001,4.5812967348,-2.3889786051\C,9.0069913125 ,5.2628267153,-2.1927140303\H,9.8201122211,5.2081988944,-2.9032209479\ N,8.9100917958,5.9456751684,-1.0575859111\H,9.613615488,6.5413274791,- 0.6757053\C,7.7574590433,5.6565287069,-0.5085799062\H,7.5498262414,6.1 421905218,0.517317355\H,5.0866142501,4.5020436055,-0.3532704106\\Versi on=EM64L-G09RevB.01\HF=-265.8839109\RMSD=1.511e-09\RMSF=3.056e-02\Dipo le=0.7439313,0.5264027,0.5612516\Quadrupole=15.6967966,-0.1361562,-15. 5606404,18.8870144,6.612516,3.9878501\PG=C01 [X(C4H6N2)]\\@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 2.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Sep 9 10:41:58 2014.