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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 B.05, 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, 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., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 16-Jun-2004 ********************************************** %chk=C:/CACheUser/Internship/Visualization/InProgress/Ethane/ethane.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. -------------------------------------------- # nmr=giao rb3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4/7=1/1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ---------- Ethane NMR ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 H 5 B7 1 A6 2 D5 0 Variables: B1 1.09613 B2 1.09614 B3 1.09614 B4 1.53089 B5 1.09614 B6 1.09613 B7 1.09614 A1 107.55403 A2 107.55772 A3 111.32618 A4 111.32627 A5 111.32618 A6 111.32321 D1 115.58721 D2 -122.20327 D3 59.99751 D4 -180. D5 -60.00032 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.096134 3 1 0 1.045094 0.000000 -0.330601 4 1 0 -0.451353 -0.942585 -0.330669 5 6 0 -0.759984 1.206681 -0.556749 6 1 0 -0.308611 2.149266 -0.226108 7 1 0 -0.759984 1.206681 -1.652884 8 1 0 -1.805069 1.206700 -0.226120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096134 0.000000 3 H 1.096138 1.768557 0.000000 4 H 1.096143 1.768603 1.768564 0.000000 5 C 1.530890 2.183044 2.183009 2.183051 0.000000 6 H 2.183051 2.542226 2.542200 3.096911 1.096143 7 H 2.183044 3.096894 2.542207 2.542214 1.096134 8 H 2.183009 2.542195 3.096848 2.542225 1.096138 6 7 8 6 H 0.000000 7 H 1.768585 0.000000 8 H 1.768564 1.768575 0.000000 Stoichiometry C2H6 Framework group C1[X(C2H6)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765445 -0.000002 -0.000006 2 1 0 1.164078 -0.896278 -0.489179 3 1 0 1.164037 0.024460 1.020800 4 1 0 1.164089 0.871816 -0.531555 5 6 0 -0.765445 0.000004 0.000002 6 1 0 -1.164089 -0.871796 0.531582 7 1 0 -1.164078 0.896280 0.489175 8 1 0 -1.164037 -0.024493 -1.020803 --------------------------------------------------------------------- Rotational constants (GHZ): 80.1595480 19.8905777 19.8904708 Standard basis: 6-31G(d) (6D, 7F) There are 42 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 80 primitive gaussians, 42 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1069139465 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 42 NBsUse= 42 1.00D-06 NBFU= 42 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 integrals in memory in canonical form, NReq= 964125. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -79.8304176094 A.U. after 9 cycles Convg = 0.6018D-08 -V/T = 2.0108 S**2 = 0.0000 Range of M.O.s used for correlation: 1 42 NBasis= 42 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 42 NOA= 9 NOB= 9 NVA= 33 NVB= 33 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 838421. 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. 2 vectors were produced by pass 4. Inv2: IOpt= 1 Iter= 1 AM= 4.78D-16 Conv= 1.00D-12. Inverted reduced A of dimension 14 with in-core refinement. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 180.3654 Anisotropy = 12.4719 XX= 188.6800 YX= 0.0015 ZX= 0.0038 XY= -0.0023 YY= 176.1787 ZY= -0.0089 XZ= 0.0004 YZ= -0.0072 ZZ= 176.2375 Eigenvalues: 176.1776 176.2386 188.6800 2 H Isotropic = 31.2085 Anisotropy = 8.4897 XX= 32.2122 YX= -3.6908 ZX= -2.0150 XY= -2.6707 YY= 32.5131 ZY= 2.8093 XZ= -1.4599 YZ= 2.8104 ZZ= 28.9003 Eigenvalues: 27.3663 29.3909 36.8683 3 H Isotropic = 31.2111 Anisotropy = 8.4942 XX= 32.2120 YX= 0.1006 ZX= 4.2054 XY= 0.0722 YY= 27.3740 ZY= 0.1591 XZ= 3.0478 YZ= 0.1602 ZZ= 34.0474 Eigenvalues: 27.3702 29.3892 36.8739 4 H Isotropic = 31.2088 Anisotropy = 8.4911 XX= 32.2120 YX= 3.5904 ZX= -2.1898 XY= 2.5985 YY= 32.2364 ZY= -2.9689 XZ= -1.5877 YZ= -2.9708 ZZ= 29.1781 Eigenvalues: 27.3668 29.3901 36.8695 5 C Isotropic = 180.3654 Anisotropy = 12.4719 XX= 188.6800 YX= 0.0009 ZX= 0.0048 XY= -0.0028 YY= 176.1788 ZY= -0.0087 XZ= 0.0015 YZ= -0.0074 ZZ= 176.2374 Eigenvalues: 176.1777 176.2385 188.6800 6 H Isotropic = 31.2088 Anisotropy = 8.4910 XX= 32.2119 YX= 3.5903 ZX= -2.1899 XY= 2.5985 YY= 32.2363 ZY= -2.9690 XZ= -1.5878 YZ= -2.9709 ZZ= 29.1783 Eigenvalues: 27.3669 29.3901 36.8695 7 H Isotropic = 31.2085 Anisotropy = 8.4897 XX= 32.2122 YX= -3.6908 ZX= -2.0151 XY= -2.6707 YY= 32.5132 ZY= 2.8093 XZ= -1.4599 YZ= 2.8103 ZZ= 28.9003 Eigenvalues: 27.3663 29.3909 36.8683 8 H Isotropic = 31.2111 Anisotropy = 8.4943 XX= 32.2120 YX= 0.1007 ZX= 4.2054 XY= 0.0723 YY= 27.3740 ZY= 0.1593 XZ= 3.0478 YZ= 0.1605 ZZ= 34.0473 Eigenvalues: 27.3701 29.3892 36.8740 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17237 -10.17216 -0.74737 -0.61193 -0.43011 Alpha occ. eigenvalues -- -0.43011 -0.36266 -0.34013 -0.34012 Alpha virt. eigenvalues -- 0.10475 0.15609 0.16375 0.16375 0.19018 Alpha virt. eigenvalues -- 0.19019 0.24236 0.51319 0.54380 0.54380 Alpha virt. eigenvalues -- 0.63667 0.63669 0.66832 0.88306 0.88307 Alpha virt. eigenvalues -- 0.90636 0.91971 0.91972 0.97933 1.06600 Alpha virt. eigenvalues -- 1.43935 1.52612 1.52614 1.93218 1.98123 Alpha virt. eigenvalues -- 1.98128 2.27068 2.27071 2.33261 2.33265 Alpha virt. eigenvalues -- 2.58712 4.14487 4.36592 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.012159 0.382774 0.382771 0.382773 0.376059 -0.034568 2 H 0.382774 0.574808 -0.032343 -0.032337 -0.034569 -0.003625 3 H 0.382771 -0.032343 0.574826 -0.032342 -0.034574 -0.003626 4 H 0.382773 -0.032337 -0.032342 0.574809 -0.034568 0.004641 5 C 0.376059 -0.034569 -0.034574 -0.034568 5.012159 0.382773 6 H -0.034568 -0.003625 -0.003626 0.004641 0.382773 0.574812 7 H -0.034569 0.004641 -0.003626 -0.003625 0.382774 -0.032339 8 H -0.034574 -0.003626 0.004641 -0.003626 0.382772 -0.032342 7 8 1 C -0.034569 -0.034574 2 H 0.004641 -0.003626 3 H -0.003626 0.004641 4 H -0.003625 -0.003626 5 C 0.382774 0.382772 6 H -0.032339 -0.032342 7 H 0.574808 -0.032341 8 H -0.032341 0.574823 Mulliken atomic charges: 1 1 C -0.432825 2 H 0.144277 3 H 0.144273 4 H 0.144275 5 C -0.432825 6 H 0.144275 7 H 0.144277 8 H 0.144273 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 109.6851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2349 YY= -14.7126 ZZ= -14.7129 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3481 YY= 0.1742 ZZ= 0.1739 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0001 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.7395 YYYY= -28.6611 ZZZZ= -28.6610 XXXY= 0.0000 XXXZ= -0.0004 YYYX= -0.0862 YYYZ= 0.0000 ZZZX= 1.1957 ZZZY= 0.0000 XXYY= -19.1602 XXZZ= -19.1606 YYZZ= -9.5537 XXYZ= 0.0000 YYXZ= -1.1959 ZZXY= 0.0861 N-N= 4.210691394645D+01 E-N=-2.680197780961D+02 KE= 7.897476603630D+01 1|1|UNPC-UNK|SP|RB3LYP|6-31G(d)|C2H6|PCUSER|16-Jun-2004|0||# NMR=GIAO RB3LYP/6-31G(D) GEOM=CONNECTIVITY||Ethane NMR||0,1|C|H,1,1.09613428|H, 1,1.09613796,2,107.55402672|H,1,1.09614256,2,107.55772175,3,115.587210 34,0|C,1,1.53089019,2,111.32617756,3,-122.20327368,0|H,5,1.09614258,1, 111.32627362,2,59.99750574,0|H,5,1.09613428,1,111.32617616,2,-180.,0|H ,5,1.09613797,1,111.3232054,2,-60.00032284,0||Version=x86-Win32-G03Rev B.05|State=1-A|HF=-79.8304176|RMSD=6.018e-009|Dipole=0.0000035,0.00000 22,0.|PG=C01 [X(C2H6)]||@ HE WHO LAUGHS LAST PROBABLY DIDN'T GET THE JOKE. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Jun 16 10:46:37 2004.