Entering Link 1 = C:\G03W\l1.exe PID= 1700. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 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 15-May-2009 ********************************************** %chk=C:/Ziegler/methylchloride.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB --------------------------------------- # hf geom=connectivity pop=full gfprint --------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/11=9,16=1,24=100,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------ methyliodide ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 B1 H 1 B2 2 A1 H 1 B3 3 A2 2 D1 0 H 1 B4 4 A3 3 D2 0 Variables: B1 1.76703 B2 1.09274 B3 1.09114 B4 1.09265 A1 109.06116 A2 109.88039 A3 109.88878 D1 119.56301 D2 -120.93397 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.767031 3 1 0 1.032830 0.000000 -0.356866 4 1 0 -0.516041 0.892528 -0.357329 5 1 0 -0.515078 -0.895110 -0.356863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.767031 0.000000 3 H 1.092745 2.361710 0.000000 4 H 1.091141 2.361316 1.787626 0.000000 5 H 1.092647 2.361663 1.788083 1.787638 0.000000 Stoichiometry CH3Cl Framework group C1[X(CH3Cl)] Deg. of freedom 9 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 1.114172 0.000019 0.000351 2 17 0 -0.652859 -0.000002 -0.000017 3 1 0 1.471158 -0.888082 -0.526839 4 1 0 1.471287 -0.011885 1.031329 5 1 0 1.471129 0.899884 -0.506309 --------------------------------------------------------------------- Rotational constants (GHZ): 156.8925528 13.4937511 13.4933617 Standard basis: STO-3G (5D, 7F) AO basis set: Atom C1 Shell 1 S 3 bf 1 - 1 2.105479417968 0.000036301241 0.000662500875 0.7161683735D+02 0.1543289673D+00 0.1304509632D+02 0.5353281423D+00 0.3530512160D+01 0.4446345422D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.105479417968 0.000036301241 0.000662500875 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom Cl2 Shell 3 S 3 bf 6 - 6 -1.233724810766 -0.000003583746 -0.000031549640 0.6013456136D+03 0.1543289673D+00 0.1095358542D+03 0.5353281423D+00 0.2964467686D+02 0.4446345422D+00 Atom Cl2 Shell 4 SP 3 bf 7 - 10 -1.233724810766 -0.000003583746 -0.000031549640 0.3896041889D+02 -0.9996722919D-01 0.1559162750D+00 0.9053563477D+01 0.3995128261D+00 0.6076837186D+00 0.2944499834D+01 0.7001154689D+00 0.3919573931D+00 Atom Cl2 Shell 5 SP 3 bf 11 - 14 -1.233724810766 -0.000003583746 -0.000031549640 0.2129386495D+01 -0.2196203690D+00 0.1058760429D-01 0.5940934274D+00 0.2255954336D+00 0.5951670053D+00 0.2325241410D+00 0.9003984260D+00 0.4620010120D+00 Atom H3 Shell 6 S 3 bf 15 - 15 2.780084903541 -1.678230975873 -0.995582238866 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H4 Shell 7 S 3 bf 16 - 16 2.780329630827 -0.022459562182 1.948928533113 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H5 Shell 8 S 3 bf 17 - 17 2.780030740839 1.700533654287 -0.956784955613 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 There are 17 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 17 basis functions, 51 primitive gaussians, 17 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.5835161944 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 17 RedAO= T NBF= 17 NBsUse= 17 1.00D-06 NBFU= 17 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 6.01D+02 ExpMxC= 6.01D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 433314. SCF Done: E(RHF) = -493.722175393 A.U. after 4 cycles Convg = 0.7849D-04 -V/T = 2.0172 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -103.68866 -11.12516 -10.37209 -7.81631 -7.81062 Alpha occ. eigenvalues -- -7.81062 -1.07109 -0.86633 -0.59406 -0.59357 Alpha occ. eigenvalues -- -0.49271 -0.38186 -0.38180 Alpha virt. eigenvalues -- 0.38420 0.65620 0.65758 0.68184 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -103.68866 -11.12516 -10.37209 -7.81631 -7.81062 1 1 C 1S -0.00005 0.99213 0.00172 0.00138 0.00000 2 2S 0.00036 0.03634 -0.00742 -0.01086 0.00000 3 2PX -0.00035 0.00030 0.00673 0.00898 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00018 5 2PZ 0.00000 0.00001 0.00000 0.00000 -0.00309 6 2 Cl 1S 0.99450 0.00014 -0.37707 0.00451 0.00000 7 2S 0.01574 -0.00048 1.05357 -0.01281 0.00000 8 2PX 0.00011 0.00046 0.01010 0.98850 -0.00028 9 2PY 0.00000 0.00000 0.00000 0.00001 -0.05880 10 2PZ 0.00000 0.00000 0.00000 0.00028 0.98838 11 3S -0.00180 -0.00437 0.04436 0.00570 0.00000 12 3PX -0.00023 -0.00438 0.00553 0.04678 -0.00001 13 3PY 0.00000 0.00000 0.00000 0.00000 -0.00234 14 3PZ 0.00000 0.00000 0.00000 0.00001 0.03932 15 3 H 1S 0.00000 -0.00677 -0.00019 0.00009 -0.00002 16 4 H 1S 0.00000 -0.00679 -0.00019 0.00009 0.00005 17 5 H 1S 0.00000 -0.00677 -0.00019 0.00009 -0.00003 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -7.81062 -1.07109 -0.86633 -0.59406 -0.59357 1 1 C 1S 0.00000 -0.14491 0.16891 0.00011 0.00001 2 2S 0.00000 0.39940 -0.52476 -0.00061 -0.00005 3 2PX 0.00000 -0.07114 -0.14646 0.00043 0.00002 4 2PY -0.00309 0.00000 -0.00001 -0.02614 0.56668 5 2PZ -0.00018 0.00011 -0.00042 0.56672 0.02614 6 2 Cl 1S 0.00000 0.06575 0.05493 0.00005 0.00000 7 2S 0.00000 -0.21897 -0.17867 -0.00016 -0.00001 8 2PX -0.00003 -0.04603 0.02299 0.00025 0.00002 9 2PY 0.98838 0.00000 0.00000 0.00340 -0.07388 10 2PZ 0.05880 -0.00001 0.00002 -0.07366 -0.00341 11 3S 0.00000 0.71358 0.66923 0.00074 0.00005 12 3PX 0.00000 0.13370 -0.06303 -0.00083 -0.00006 13 3PY 0.03932 0.00000 0.00000 -0.01186 0.25792 14 3PZ 0.00234 0.00003 -0.00005 0.25708 0.01190 15 3 H 1S -0.00004 0.08596 -0.18246 -0.20525 -0.38536 16 4 H 1S 0.00000 0.08621 -0.18317 0.43609 0.01509 17 5 H 1S 0.00004 0.08598 -0.18250 -0.23141 0.37021 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.49271 -0.38186 -0.38180 0.38420 0.65620 1 1 C 1S -0.01530 -0.00001 0.00000 0.12103 0.00044 2 2S 0.08519 0.00013 0.00001 -0.64184 -0.00276 3 2PX -0.48440 0.00021 0.00001 0.90445 -0.00111 4 2PY 0.00001 0.00695 -0.16390 0.00001 1.09756 5 2PZ 0.00056 -0.16337 -0.00697 -0.00030 0.04933 6 2 Cl 1S -0.02107 0.00000 0.00000 0.02386 0.00000 7 2S 0.06473 0.00000 0.00000 -0.06670 0.00000 8 2PX -0.20208 0.00015 0.00001 -0.21474 -0.00002 9 2PY -0.00001 0.01135 -0.26686 0.00000 0.02578 10 2PZ -0.00024 -0.26692 -0.01135 -0.00007 0.00116 11 3S -0.31511 0.00002 0.00000 0.45192 0.00000 12 3PX 0.70065 -0.00056 -0.00004 0.91100 0.00009 13 3PY 0.00002 -0.04235 0.99555 0.00001 -0.11156 14 3PZ 0.00086 0.99577 0.04234 0.00029 -0.00502 15 3 H 1S -0.12329 0.09800 0.18267 0.05991 0.88272 16 4 H 1S -0.12283 -0.20662 -0.00642 0.06037 -0.03184 17 5 H 1S -0.12328 0.10911 -0.17621 0.05992 -0.84626 16 17 (A)--V (A)--V EIGENVALUES -- 0.65758 0.68184 1 1 C 1S 0.00595 -0.21388 2 2S -0.03716 1.37434 3 2PX -0.01453 0.55066 4 2PY -0.04943 0.00092 5 2PZ 1.09831 0.03089 6 2 Cl 1S 0.00001 -0.00014 7 2S -0.00005 0.00108 8 2PX -0.00031 0.00848 9 2PY -0.00116 0.00002 10 2PZ 0.02577 0.00072 11 3S 0.00007 0.00372 12 3PX 0.00132 -0.03575 13 3PY 0.00502 -0.00009 14 3PZ -0.11152 -0.00311 15 3 H 1S 0.49111 -0.73542 16 4 H 1S -0.97837 -0.77981 17 5 H 1S 0.54906 -0.73750 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.06818 2 2S -0.22357 0.88729 3 2PX -0.01339 0.01408 0.52256 4 2PY 0.00000 0.00000 0.00000 0.69746 5 2PZ -0.00005 -0.00012 -0.00001 0.00001 0.69720 6 2 Cl 1S -0.00096 -0.00249 -0.01072 0.00000 0.00000 7 2S 0.00374 0.00825 0.03472 0.00000 -0.00001 8 2PX 0.03095 -0.11691 0.21349 0.00000 -0.00002 9 2PY 0.00000 0.00000 0.00000 -0.00241 0.00000 10 2PZ 0.00001 -0.00006 0.00006 0.00000 -0.00242 11 3S 0.02042 -0.18715 0.00843 0.00000 0.00008 12 3PX -0.09003 0.29091 -0.67844 -0.00001 0.00010 13 3PY 0.00000 0.00000 -0.00001 -0.03423 0.00000 14 3PZ -0.00001 0.00017 -0.00018 0.00000 -0.03419 15 3 H 1S -0.09627 0.23898 0.16050 -0.48453 -0.28732 16 4 H 1S -0.09647 0.23909 0.16067 -0.00646 0.56270 17 5 H 1S -0.09628 0.23900 0.16051 0.49097 -0.27610 6 7 8 9 10 6 2 Cl 1S 2.27805 7 2S -0.81450 2.38898 8 2PX 0.00650 -0.01826 2.04145 9 2PY 0.00000 0.00000 0.00000 2.11433 10 2PZ 0.00000 -0.00001 -0.00002 0.00000 2.11433 11 3S 0.14367 -0.49918 0.10459 0.00000 0.00003 12 3PX -0.02308 0.06513 -0.20580 0.00000 0.00009 13 3PY 0.00000 0.00000 0.00000 -0.49250 0.00000 14 3PZ -0.00001 0.00002 0.00009 0.00000 -0.49250 15 3 H 1S -0.00342 0.01126 0.03361 -0.03980 -0.02360 16 4 H 1S -0.00341 0.01125 0.03360 -0.00053 0.04625 17 5 H 1S -0.00342 0.01126 0.03361 0.04033 -0.02268 11 12 13 14 15 11 3S 2.11679 12 3PX -0.33406 1.02998 13 3PY 0.00000 -0.00001 2.12227 14 3PZ -0.00012 -0.00034 0.00000 2.12227 15 3 H 1S -0.04412 -0.12645 0.16150 0.09575 0.57905 16 4 H 1S -0.04404 -0.12640 0.00216 -0.18764 -0.12144 17 5 H 1S -0.04413 -0.12645 -0.16365 0.09201 -0.12146 16 17 16 4 H 1S 0.57850 17 5 H 1S -0.12143 0.57901 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.06818 2 2S -0.05553 0.88729 3 2PX 0.00000 0.00000 0.52256 4 2PY 0.00000 0.00000 0.00000 0.69746 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.69720 6 2 Cl 1S 0.00000 -0.00001 0.00006 0.00000 0.00000 7 2S 0.00000 0.00018 -0.00135 0.00000 0.00000 8 2PX 0.00000 -0.00139 -0.00395 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 10 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 11 3S 0.00036 -0.04370 -0.00235 0.00000 0.00000 12 3PX -0.00272 0.08436 0.20750 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 -0.00412 0.00000 14 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00411 15 3 H 1S -0.00596 0.11690 0.02445 0.18364 0.06464 16 4 H 1S -0.00599 0.11718 0.02455 0.00003 0.24823 17 5 H 1S -0.00596 0.11692 0.02445 0.18857 0.05971 6 7 8 9 10 6 2 Cl 1S 2.27805 7 2S -0.28003 2.38898 8 2PX 0.00000 0.00000 2.04145 9 2PY 0.00000 0.00000 0.00000 2.11433 10 2PZ 0.00000 0.00000 0.00000 0.00000 2.11433 11 3S 0.00191 -0.10906 0.00000 0.00000 0.00000 12 3PX 0.00000 0.00000 -0.04787 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 -0.11455 0.00000 14 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11455 15 3 H 1S 0.00000 0.00005 0.00008 0.00004 0.00001 16 4 H 1S 0.00000 0.00005 0.00008 0.00000 0.00005 17 5 H 1S 0.00000 0.00005 0.00008 0.00004 0.00001 11 12 13 14 15 11 3S 2.11679 12 3PX 0.00000 1.02998 13 3PY 0.00000 0.00000 2.12227 14 3PZ 0.00000 0.00000 0.00000 2.12227 15 3 H 1S -0.00329 -0.01143 -0.00610 -0.00215 0.57905 16 4 H 1S -0.00329 -0.01143 0.00000 -0.00824 -0.02031 17 5 H 1S -0.00329 -0.01143 -0.00627 -0.00198 -0.02030 16 17 16 4 H 1S 0.57850 17 5 H 1S -0.02031 0.57901 Gross orbital populations: 1 1 1 C 1S 1.99238 2 2S 1.22223 3 2PX 0.79591 4 2PY 1.06557 5 2PZ 1.06565 6 2 Cl 1S 1.99997 7 2S 1.99888 8 2PX 1.98847 9 2PY 1.99985 10 2PZ 1.99985 11 3S 1.95407 12 3PX 1.23697 13 3PY 1.99123 14 3PZ 1.99124 15 3 H 1S 0.89932 16 4 H 1S 0.89909 17 5 H 1S 0.89931 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.761639 0.228730 0.383676 0.384000 0.383697 2 Cl 0.228730 17.000170 -0.022788 -0.022784 -0.022790 3 H 0.383676 -0.022788 0.579053 -0.020314 -0.020302 4 H 0.384000 -0.022784 -0.020314 0.578495 -0.020312 5 H 0.383697 -0.022790 -0.020302 -0.020312 0.579015 Mulliken atomic charges: 1 1 C -0.141742 2 Cl -0.160538 3 H 0.100675 4 H 0.100914 5 H 0.100691 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.160538 2 Cl -0.160538 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 127.5447 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2386 Y= 0.0000 Z= -0.0002 Tot= 2.2386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6511 YY= -18.3910 ZZ= -18.3910 XY= -0.0001 XZ= -0.0006 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4933 YY= -0.2466 ZZ= -0.2466 XY= -0.0001 XZ= -0.0006 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.2678 YYY= 0.0217 ZZZ= 0.6291 XYY= 0.0106 XXY= -0.0002 XXZ= -0.0017 XZZ= 0.0108 YZZ= -0.0218 YYZ= -0.6328 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.2023 YYYY= -21.8006 ZZZZ= -21.7978 XXXY= -0.0003 XXXZ= -0.0012 YYYX= 0.0345 YYYZ= 0.0000 ZZZX= 1.0017 ZZZY= 0.0000 XXYY= -20.9486 XXZZ= -20.9472 YYZZ= -7.2647 XXYZ= -0.0001 YYXZ= -1.0072 ZZXY= -0.0347 N-N= 5.158351619436D+01 E-N=-1.269956167705D+03 KE= 4.853545158171D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -103.68866 131.98192 2 (A)--O -11.12516 15.63693 3 (A)--O -10.37209 25.65661 4 (A)--O -7.81631 19.18483 5 (A)--O -7.81062 19.23512 6 (A)--O -7.81062 19.23512 7 (A)--O -1.07109 1.73811 8 (A)--O -0.86633 1.69581 9 (A)--O -0.59406 1.03460 10 (A)--O -0.59357 1.03488 11 (A)--O -0.49271 1.79399 12 (A)--O -0.38186 2.22490 13 (A)--O -0.38180 2.22443 14 (A)--V 0.38420 3.00817 15 (A)--V 0.65620 2.13920 16 (A)--V 0.65758 2.14162 17 (A)--V 0.68184 2.50860 Total kinetic energy from orbitals= 4.853545158171D+02 1|1|UNPC-UNK|SP|RHF|STO-3G|C1H3Cl1|PCUSER|15-May-2009|0||# HF GEOM=CON NECTIVITY POP=FULL GFPRINT||methyliodide||0,1|C|Cl,1,1.76703081|H,1,1. 09274481,2,109.061163|H,1,1.091141,3,109.88038974,2,119.56300864,0|H,1 ,1.09264732,4,109.88878338,3,-120.9339703,0||Version=x86-Win32-G03RevB .05|State=1-A|HF=-493.7221754|RMSD=7.849e-005|Dipole=0.0001379,-0.0002 032,-0.8807518|PG=C01 [X(C1H3Cl1)]||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri May 15 15:00:35 2009.