Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86612/Gau-8819.inp" -scrdir="/home/scan-user-1/run/86612/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6363647.cx1b/rwf ---------------------------------------------- # nmr=giao mp2/6-311+g(2d,p) geom=connectivity ---------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1,71=2,140=1/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=4,8=1,10=90,19=100/1; 9/15=4,16=-3/6; 10/6=1000,13=1100,21=1,45=16/2; 8/6=4,8=1,10=90,19=100/11,4; 10/5=1,20=4/2; 11/12=2,14=100,16=1,28=-2/12; 6/7=2,8=2,9=2,10=2/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.33477 -1.12494 0.00005 C 0.9859 -0.70964 0.00008 C 0.9859 0.70964 0. C -0.33477 1.12494 -0.00008 N -1.11997 0. -0.00004 H -2.1286 0. -0.00008 H -0.76983 -2.11264 0.00008 H 1.84726 -1.36129 0.00016 H 1.84726 1.36129 0. H -0.76983 2.11264 -0.00015 Bq 0.03994 0.00478 0.99998 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334771 -1.124942 0.000047 2 6 0 0.985901 -0.709640 0.000082 3 6 0 0.985901 0.709640 -0.000001 4 6 0 -0.334771 1.124942 -0.000079 5 7 0 -1.119974 0.000000 -0.000041 6 1 0 -2.128597 0.000000 -0.000083 7 1 0 -0.769831 -2.112638 0.000083 8 1 0 1.847258 -1.361292 0.000156 9 1 0 1.847258 1.361292 -0.000003 10 1 0 -0.769831 2.112638 -0.000153 11 0 0 0.039942 0.004781 0.999981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384431 0.000000 3 C 2.260501 1.419280 0.000000 4 C 2.249884 2.260501 1.384431 0.000000 5 N 1.371874 2.222228 2.222228 1.371874 0.000000 6 H 2.117382 3.194321 3.194321 2.117382 1.008623 7 H 1.079269 2.247443 3.323830 3.266680 2.141457 8 H 2.194792 1.080086 2.242921 3.307962 3.264595 9 H 3.307962 2.242921 1.080086 2.194792 3.264595 10 H 3.266681 3.323830 2.247443 1.079269 2.141457 11 Bq 1.554526 1.550817 1.546489 1.547673 1.531494 6 7 8 9 10 6 H 0.000000 7 H 2.511869 0.000000 8 H 4.202444 2.722807 0.000000 9 H 4.202444 4.349407 2.722584 0.000000 10 H 2.511869 4.225276 4.349407 2.722807 0.000000 11 Bq 2.388035 2.477699 2.476327 2.471129 2.469628 11 11 Bq 0.000000 Symmetry turned off: Cannot cope with ghost atoms or with translation vectors. Stoichiometry C4H5N Framework group C1[X(C4H5N)] NUMDOF-- NAT= 10 NAtoms= 11 Deg. of freedom 0 Full point group C1 NOp 1 Rotational constants (GHZ): 9.1571479 8.9890817 4.5361683 Standard basis: 6-311+G(2d,p) (5D, 7F) Warning: center 11 has no basis functions! 165 basis functions, 250 primitive gaussians, 175 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 160.7704130656 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 165 RedAO= T EigKep= 1.95D-05 NBF= 165 NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 165 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=96622057. 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. SCF Done: E(RHF) = -208.867477311 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 165 NBasis= 165 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 165 NOA= 18 NOB= 18 NVA= 147 NVB= 147 **** Warning!!: The largest alpha MO coefficient is 0.10064415D+03 Disk-based method using ON**2 memory for 18 occupieds at a time. Permanent disk used for amplitudes= 8643159 words. Estimated scratch disk usage= 209399955 words. Actual scratch disk usage= 171093651 words. JobTyp=1 Pass 1: I= 1 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Actual scratch disk usage= 171093651 words. JobTyp=1 Pass 1: I= 1 to 18 NPSUse= 8 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3724330587D-01 E2= -0.1076184043D+00 alpha-beta T2 = 0.1979006742D+00 E2= -0.6602026153D+00 beta-beta T2 = 0.3724330587D-01 E2= -0.1076184043D+00 ANorm= 0.1128001457D+01 E2 = -0.8754394239D+00 EUMP2 = -0.20974291673462D+03 IDoAtm=11111111111 Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moments. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=96510725. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 36. 36 vectors produced by pass 0 Test12= 7.35D-15 2.78D-09 XBig12= 9.08D+00 7.96D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.35D-15 2.78D-09 XBig12= 2.14D-01 1.35D-01. 36 vectors produced by pass 2 Test12= 7.35D-15 2.78D-09 XBig12= 2.03D-03 1.38D-02. 36 vectors produced by pass 3 Test12= 7.35D-15 2.78D-09 XBig12= 1.43D-05 1.19D-03. 36 vectors produced by pass 4 Test12= 7.35D-15 2.78D-09 XBig12= 8.05D-08 7.07D-05. 36 vectors produced by pass 5 Test12= 7.35D-15 2.78D-09 XBig12= 4.87D-10 5.88D-06. 36 vectors produced by pass 6 Test12= 7.35D-15 2.78D-09 XBig12= 2.40D-12 3.65D-07. 19 vectors produced by pass 7 Test12= 7.35D-15 2.78D-09 XBig12= 1.05D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 271 with 36 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 67.7266 Anisotropy = 130.2456 XX= 69.4519 YX= 10.7068 ZX= -0.0041 XY= 0.7686 YY= -20.8291 ZY= 0.0092 XZ= -0.0045 YZ= 0.0095 ZZ= 154.5570 Eigenvalues: -21.1923 69.8151 154.5570 2 C Isotropic = 79.1520 Anisotropy = 145.8580 XX= 38.9708 YX= 36.4145 ZX= -0.0080 XY= 44.1383 YY= 22.0945 ZY= 0.0108 XZ= -0.0078 YZ= 0.0104 ZZ= 176.3907 Eigenvalues: -10.6182 71.6835 176.3907 3 C Isotropic = 79.1520 Anisotropy = 145.8580 XX= 38.9708 YX= -36.4145 ZX= -0.0035 XY= -44.1383 YY= 22.0945 ZY= 0.0072 XZ= -0.0026 YZ= 0.0072 ZZ= 176.3907 Eigenvalues: -10.6182 71.6835 176.3907 4 C Isotropic = 67.7266 Anisotropy = 130.2456 XX= 69.4519 YX= -10.7068 ZX= -0.0028 XY= -0.7686 YY= -20.8291 ZY= 0.0102 XZ= -0.0046 YZ= 0.0104 ZZ= 154.5570 Eigenvalues: -21.1923 69.8151 154.5570 5 N Isotropic = 106.7177 Anisotropy = 142.7496 XX= 6.8212 YX= 0.0000 ZX= -0.0075 XY= 0.0000 YY= 111.4478 ZY= 0.0051 XZ= -0.0080 YZ= 0.0054 ZZ= 201.8841 Eigenvalues: 6.8212 111.4478 201.8841 6 H Isotropic = 24.3285 Anisotropy = 9.0778 XX= 30.3803 YX= 0.0000 ZX= 0.0005 XY= 0.0000 YY= 24.6698 ZY= -0.0004 XZ= 0.0005 YZ= -0.0004 ZZ= 17.9353 Eigenvalues: 17.9353 24.6698 30.3803 7 H Isotropic = 24.9878 Anisotropy = 2.7841 XX= 26.4944 YX= 0.7935 ZX= 0.0002 XY= -0.4345 YY= 26.7516 ZY= -0.0003 XZ= 0.0002 YZ= -0.0003 ZZ= 21.7172 Eigenvalues: 21.7172 26.4022 26.8438 8 H Isotropic = 25.5264 Anisotropy = 2.6613 XX= 27.2985 YX= 0.0743 ZX= 0.0002 XY= -0.1591 YY= 26.4318 ZY= -0.0002 XZ= 0.0002 YZ= -0.0002 ZZ= 22.8487 Eigenvalues: 22.8487 26.4297 27.3006 9 H Isotropic = 25.5264 Anisotropy = 2.6613 XX= 27.2985 YX= -0.0743 ZX= 0.0002 XY= 0.1591 YY= 26.4318 ZY= -0.0002 XZ= 0.0002 YZ= -0.0002 ZZ= 22.8487 Eigenvalues: 22.8487 26.4297 27.3006 10 H Isotropic = 24.9878 Anisotropy = 2.7841 XX= 26.4944 YX= -0.7935 ZX= 0.0002 XY= 0.4345 YY= 26.7516 ZY= -0.0003 XZ= 0.0001 YZ= -0.0003 ZZ= 21.7172 Eigenvalues: 21.7172 26.4022 26.8438 11 Bq Isotropic = 10.3888 Anisotropy = 34.1269 XX= -2.4876 YX= 0.0156 ZX= 0.5896 XY= 0.0266 YY= 0.5162 ZY= -0.0259 XZ= -1.1589 YZ= 0.0206 ZZ= 33.1378 Eigenvalues: -2.4900 0.5164 33.1401 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 1703936000. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 14002632 In DefCFB: NBatch= 1 ICI= 18 ICA=147 LFMax= 49 Large arrays: LIAPS= 305613000 LIARS= 324135000 words. Semi-Direct transformation. ModeAB= 2 MOrb= 18 LenV= 1703179602 LASXX= 37454004 LTotXX= 37454004 LenRXX= 37454004 LTotAB= 38126349 MaxLAS= 45738000 LenRXY= 45738000 NonZer= 74908008 LenScr= 113141760 LnRSAI= 0 LnScr1= 0 LExtra= 0 Total= 196333764 MaxDsk= -1 SrtSym= F ITran= 4 JobTyp=0 Pass 1: I= 1 to 18. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3724330587D-01 E2= -0.1076184043D+00 alpha-beta T2 = 0.1979006742D+00 E2= -0.6602026153D+00 beta-beta T2 = 0.3724330587D-01 E2= -0.1076184043D+00 ANorm= 0.1595234958D+01 E2 = -0.8754394239D+00 EUMP2 = -0.20974291673461D+03 IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=3.89D-03 Max=5.28D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.06D-03 Max=1.30D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.58D-04 Max=1.07D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.23D-04 Max=2.21D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.46D-05 Max=5.44D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.45D-05 Max=2.67D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.07D-06 Max=3.90D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.13D-06 Max=1.18D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.32D-07 Max=2.72D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.06D-08 Max=2.77D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.54D-09 Max=5.26D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.96D-10 Max=9.44D-09 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.37D-10 Max=1.47D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=1.87D-11 Max=1.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. R2 and R3 integrals will be kept in memory, NReq= 239901200. DD1Dir will call FoFMem 1 times, MxPair= 342 NAB= 171 NAA= 0 NBB= 0. Calculating GIAO nuclear magnetic shielding tensors. MP2 GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 81.2981 Anisotropy = 106.3191 XX= 79.9652 YX= -0.1619 ZX= -0.0030 XY= -6.5387 YY= 11.7515 ZY= 0.0071 XZ= -0.0035 YZ= 0.0072 ZZ= 152.1774 Eigenvalues: 11.5873 80.1294 152.1774 2 C Isotropic = 87.2135 Anisotropy = 132.5017 XX= 39.9245 YX= 33.5615 ZX= -0.0078 XY= 36.6656 YY= 46.1680 ZY= 0.0091 XZ= -0.0074 YZ= 0.0089 ZZ= 175.5479 Eigenvalues: 7.7942 78.2983 175.5479 3 C Isotropic = 87.2135 Anisotropy = 132.5017 XX= 39.9245 YX= -33.5615 ZX= -0.0036 XY= -36.6656 YY= 46.1680 ZY= 0.0060 XZ= -0.0030 YZ= 0.0057 ZZ= 175.5479 Eigenvalues: 7.7942 78.2983 175.5479 4 C Isotropic = 81.2981 Anisotropy = 106.3191 XX= 79.9652 YX= 0.1619 ZX= -0.0029 XY= 6.5387 YY= 11.7515 ZY= 0.0084 XZ= -0.0044 YZ= 0.0087 ZZ= 152.1774 Eigenvalues: 11.5873 80.1294 152.1774 5 N Isotropic = 113.0563 Anisotropy = 130.2690 XX= 16.5466 YX= 0.0000 ZX= -0.0071 XY= 0.0000 YY= 122.7201 ZY= 0.0044 XZ= -0.0072 YZ= 0.0047 ZZ= 199.9023 Eigenvalues: 16.5466 122.7201 199.9023 6 H Isotropic = 23.6072 Anisotropy = 8.6891 XX= 29.3999 YX= 0.0000 ZX= 0.0005 XY= 0.0000 YY= 23.7976 ZY= -0.0004 XZ= 0.0005 YZ= -0.0004 ZZ= 17.6240 Eigenvalues: 17.6240 23.7976 29.3999 7 H Isotropic = 24.9042 Anisotropy = 3.5847 XX= 25.9702 YX= 0.6593 ZX= 0.0001 XY= -0.0495 YY= 27.2238 ZY= -0.0003 XZ= 0.0001 YZ= -0.0003 ZZ= 21.5186 Eigenvalues: 21.5186 25.9000 27.2940 8 H Isotropic = 25.2122 Anisotropy = 2.5874 XX= 26.6230 YX= 0.0053 ZX= 0.0002 XY= -0.7846 YY= 26.4537 ZY= -0.0003 XZ= 0.0002 YZ= -0.0002 ZZ= 22.5599 Eigenvalues: 22.5599 26.1396 26.9371 9 H Isotropic = 25.2122 Anisotropy = 2.5874 XX= 26.6230 YX= -0.0053 ZX= 0.0002 XY= 0.7846 YY= 26.4537 ZY= -0.0002 XZ= 0.0001 YZ= -0.0002 ZZ= 22.5599 Eigenvalues: 22.5599 26.1396 26.9371 10 H Isotropic = 24.9042 Anisotropy = 3.5847 XX= 25.9702 YX= -0.6593 ZX= 0.0002 XY= 0.0495 YY= 27.2238 ZY= -0.0003 XZ= 0.0001 YZ= -0.0003 ZZ= 21.5186 Eigenvalues: 21.5186 25.9000 27.2940 11 Bq Isotropic = 10.4881 Anisotropy = 34.7132 XX= -2.0136 YX= 0.0074 ZX= 0.5444 XY= 0.0174 YY= -0.1498 ZY= -0.0278 XZ= -1.1340 YZ= 0.0237 ZZ= 33.6278 Eigenvalues: -2.0162 -0.1497 33.6303 Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.60765 -11.25414 -11.25410 -11.21148 -11.21042 Alpha occ. eigenvalues -- -1.29170 -1.04198 -0.97660 -0.79387 -0.76774 Alpha occ. eigenvalues -- -0.73650 -0.59290 -0.58465 -0.56526 -0.54707 Alpha occ. eigenvalues -- -0.53063 -0.34599 -0.29534 Alpha virt. eigenvalues -- 0.06130 0.07869 0.08583 0.09929 0.11097 Alpha virt. eigenvalues -- 0.11124 0.14563 0.14640 0.14746 0.15482 Alpha virt. eigenvalues -- 0.16212 0.16903 0.19942 0.20895 0.21909 Alpha virt. eigenvalues -- 0.22717 0.23376 0.27382 0.28001 0.28291 Alpha virt. eigenvalues -- 0.30387 0.31212 0.32379 0.33578 0.34561 Alpha virt. eigenvalues -- 0.35588 0.39034 0.40874 0.42326 0.51105 Alpha virt. eigenvalues -- 0.56830 0.58535 0.61745 0.66985 0.67247 Alpha virt. eigenvalues -- 0.69461 0.72668 0.73248 0.75419 0.75741 Alpha virt. eigenvalues -- 0.75770 0.77778 0.82394 0.82993 0.86894 Alpha virt. eigenvalues -- 0.91783 0.92021 0.93318 0.93892 0.94727 Alpha virt. eigenvalues -- 0.95202 0.97313 0.99023 1.02718 1.03664 Alpha virt. eigenvalues -- 1.04009 1.07838 1.12253 1.13449 1.18570 Alpha virt. eigenvalues -- 1.24310 1.24524 1.32784 1.34287 1.41461 Alpha virt. eigenvalues -- 1.44939 1.47081 1.51881 1.52019 1.53846 Alpha virt. eigenvalues -- 1.60867 1.61886 1.62617 1.66254 1.68942 Alpha virt. eigenvalues -- 1.69803 1.75673 1.80544 1.83590 1.90618 Alpha virt. eigenvalues -- 1.92533 2.03726 2.05132 2.13927 2.14263 Alpha virt. eigenvalues -- 2.36738 2.40771 2.42383 2.48317 2.61948 Alpha virt. eigenvalues -- 2.72972 2.74798 2.83188 2.94153 2.96752 Alpha virt. eigenvalues -- 2.98669 3.02203 3.06968 3.11844 3.13700 Alpha virt. eigenvalues -- 3.14757 3.20545 3.25312 3.38442 3.39798 Alpha virt. eigenvalues -- 3.44333 3.50008 3.51576 3.52587 3.58854 Alpha virt. eigenvalues -- 3.58904 3.61313 3.74686 3.76587 3.80814 Alpha virt. eigenvalues -- 3.84162 3.94282 3.96315 3.96849 3.96909 Alpha virt. eigenvalues -- 3.99222 4.02030 4.02768 4.08360 4.08655 Alpha virt. eigenvalues -- 4.09932 4.12288 4.30460 4.30765 4.37458 Alpha virt. eigenvalues -- 4.40055 4.41335 4.88572 5.00074 5.27850 Alpha virt. eigenvalues -- 5.41930 5.44998 5.45286 5.75023 5.84967 Alpha virt. eigenvalues -- 5.99763 6.04914 24.89917 25.16717 25.25144 Alpha virt. eigenvalues -- 25.26680 37.02619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.973298 0.644231 -0.068024 -0.160038 0.327624 -0.040470 2 C 0.644231 4.723407 0.525526 -0.068024 -0.097889 0.007777 3 C -0.068024 0.525526 4.723407 0.644231 -0.097889 0.007777 4 C -0.160038 -0.068024 0.644231 4.973298 0.327624 -0.040470 5 N 0.327624 -0.097889 -0.097889 0.327624 6.500184 0.416607 6 H -0.040470 0.007777 0.007777 -0.040470 0.416607 0.392101 7 H 0.412509 -0.011695 0.000413 0.008938 -0.037749 -0.002662 8 H -0.048830 0.437899 -0.037181 0.007905 0.008900 -0.000191 9 H 0.007905 -0.037181 0.437899 -0.048830 0.008900 -0.000191 10 H 0.008938 0.000413 -0.011695 0.412509 -0.037749 -0.002662 11 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 1 C 0.412509 -0.048830 0.007905 0.008938 0.000000 2 C -0.011695 0.437899 -0.037181 0.000413 0.000000 3 C 0.000413 -0.037181 0.437899 -0.011695 0.000000 4 C 0.008938 0.007905 -0.048830 0.412509 0.000000 5 N -0.037749 0.008900 0.008900 -0.037749 0.000000 6 H -0.002662 -0.000191 -0.000191 -0.002662 0.000000 7 H 0.517271 -0.001972 -0.000102 -0.000115 0.000000 8 H -0.001972 0.541299 -0.002260 -0.000102 0.000000 9 H -0.000102 -0.002260 0.541299 -0.001972 0.000000 10 H -0.000115 -0.000102 -0.001972 0.517271 0.000000 11 Bq 0.000000 0.000000 0.000000 0.000000 0.000000 Mulliken charges: 1 1 C -0.057145 2 C -0.124463 3 C -0.124463 4 C -0.057145 5 N -0.318563 6 H 0.262384 7 H 0.115165 8 H 0.094533 9 H 0.094533 10 H 0.115165 11 Bq 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058020 2 C -0.029930 3 C -0.029930 4 C 0.058020 5 N -0.056179 11 Bq 0.000000 Electronic spatial extent (au): = 307.3100 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9013 Y= 0.0000 Z= -0.0001 Tot= 1.9013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6546 YY= -26.8848 ZZ= -35.2634 XY= 0.0000 XZ= 0.0005 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9463 YY= 1.7161 ZZ= -6.6624 XY= 0.0000 XZ= 0.0005 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.3863 YYY= 0.0000 ZZZ= -0.0003 XYY= -3.3624 XXY= 0.0000 XXZ= -0.0003 XZZ= -2.5062 YZZ= 0.0000 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.7485 YYYY= -177.5211 ZZZZ= -45.0498 XXXY= 0.0000 XXXZ= -0.0008 YYYX= 0.0000 YYYZ= 0.0020 ZZZX= -0.0034 ZZZY= 0.0055 XXYY= -55.7396 XXZZ= -43.3601 YYZZ= -47.3254 XXYZ= 0.0007 YYXZ= -0.0003 ZZXY= 0.0000 N-N= 1.607704130656D+02 E-N=-8.086145918255D+02 KE= 2.085548578208D+02 1\1\GINC-CX1-29-10-4\SP\RMP2-Full\6-311+G(2d,p)\C4H5N1\SCAN-USER-1\27- Jan-2014\0\\# nmr=giao mp2/6-311+g(2d,p) geom=connectivity\\Title Card Required\\0,1\C,0,-0.334771,-1.124942,0.000047\C,0,0.985901,-0.70964, 0.000082\C,0,0.985901,0.70964,-0.000001\C,0,-0.334771,1.124942,-0.0000 79\N,0,-1.119974,0.,-0.000041\H,0,-2.128597,0.,-0.000083\H,0,-0.769831 ,-2.112638,0.000083\H,0,1.847258,-1.361292,0.000156\H,0,1.847258,1.361 292,-0.000003\H,0,-0.769831,2.112638,-0.000153\Bq,0,0.03994233,0.00478 065,0.9999809\\Version=ES64L-G09RevD.01\HF=-208.8674773\MP2=-209.74291 67\RMSD=1.530e-09\PG=C01 [X(C4H5N1)]\\@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 30 minutes 23.7 seconds. File lengths (MBytes): RWF= 5054 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 15:05:16 2014.