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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 E.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: IA32W-G03RevE.01 11-Sep-2007 11-Mar-2011 ****************************************** %chk=H:\Lab Reports\Year 3\Computational\3rdyearlab\Mini Project\PCl3NH.chk --------------------------------------------------------------- # freq b3lyp/gen pop=nbo geom=connectivity pseudo=cards gfinput --------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,74=-5/1,2,3; 4//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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- PCl3NH frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.0003 -0.00016 0.48883 Cl -0.66314 1.76362 -0.46958 Cl 1.85906 -0.30778 -0.47049 Cl -1.19663 -1.45551 -0.46981 N 0.0009 -0.00034 1.95514 H 0.00135 -0.00073 2.94957 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000299 -0.000164 0.488825 2 17 0 -0.663143 1.763616 -0.469576 3 17 0 1.859055 -0.307777 -0.470491 4 17 0 -1.196626 -1.455512 -0.469810 5 7 0 0.000899 -0.000337 1.955139 6 1 0 0.001350 -0.000726 2.949569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.114145 0.000000 3 Cl 2.114211 3.263764 0.000000 4 Cl 2.114154 3.263034 3.264120 0.000000 5 N 1.466314 3.071111 3.070984 3.071153 0.000000 6 H 2.460744 3.904485 3.904121 3.904318 0.994430 6 6 H 0.000000 Stoichiometry Cl3HNP Framework group C1[X(Cl3HNP)] Deg. of freedom 12 Full point group C1 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 15 0 0.000299 -0.000164 0.488825 2 17 0 -0.663438 1.763505 -0.469576 3 17 0 1.859107 -0.307466 -0.470491 4 17 0 -1.196382 -1.455713 -0.469810 5 7 0 0.000899 -0.000337 1.955139 6 1 0 0.001350 -0.000726 2.949569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8118480 1.8109002 1.3568489 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input: 1 0 S 6 1.00 0.000000000000 0.7749240000D+05 0.7810001470D-03 0.1160580000D+05 0.6068001142D-02 0.2645960000D+04 0.3116000587D-01 0.7549760000D+03 0.1234310232D+00 0.2487550000D+03 0.3782090712D+00 0.9115650000D+02 0.5632621060D+00 S 3 1.00 0.000000000000 0.9115650000D+02 0.1602550115D+00 0.3622570000D+02 0.6276470449D+00 0.1521130000D+02 0.2638490189D+00 S 1 1.00 0.000000000000 0.4794170000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1807930000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3568160000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1147830000D+00 0.1000000000D+01 P 4 1.00 0.000000000000 0.3848430000D+03 0.9205998880D-02 0.9055210000D+02 0.6987399150D-01 0.2913390000D+02 0.2924699644D+00 0.1088620000D+02 0.7281029114D+00 P 2 1.00 0.000000000000 0.4352590000D+01 0.6283488727D+00 0.1777060000D+01 0.4280439133D+00 P 1 1.00 0.000000000000 0.6970050000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.2535320000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.6849300000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9130000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** =================================================================================================================================== Pseudopotential Parameters =================================================================================================================================== Center Atomic Valence Angular Power Coordinates Number Number Electrons Momentum of R Exponent Coefficient X Y Z =================================================================================================================================== 1 15 0.000565 -0.000310 0.923745 No pseudopotential on this center. 2 17 7 -1.253716 3.332541 -0.887370 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 3 17 7 3.513202 -0.581026 -0.889099 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 4 17 7 -2.260835 -2.750898 -0.887812 D and up 1 94.8130000 -10.00000000 2 165.6440000 66.27291700 2 30.8317000 -28.96859500 2 10.5841000 -12.86633700 2 3.7704000 -1.71021700 S - D 0 128.8391000 3.00000000 1 120.3786000 12.85285100 2 63.5622000 275.67239800 2 18.0695000 115.67771200 2 3.8142000 35.06060900 P - D 0 216.5263000 5.00000000 1 46.5723000 7.47948600 2 147.4685000 613.03200000 2 48.9869000 280.80068500 2 13.2096000 107.87882400 2 3.1831000 15.34395600 5 7 0.001699 -0.000637 3.694677 No pseudopotential on this center. 6 1 0.002552 -0.001372 5.573877 No pseudopotential on this center. =================================================================================================================================== There are 74 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. 74 basis functions, 122 primitive gaussians, 76 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 175.6995161717 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1603. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.85D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (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) (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= 6081005. 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) = -441.601910205 A.U. after 14 cycles Convg = 0.4065D-08 -V/T = 2.0696 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 74 NOA= 22 NOB= 22 NVA= 52 NVB= 52 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1603. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 5102689. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 16 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.61D-15 Conv= 1.00D-12. Inverted reduced A of dimension 111 with in-core refinement. Isotropic polarizability for W= 0.000000 49.65 Bohr**3. 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) (A) (A) (A) (A) (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) (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 -- -77.24266 -14.32839 -6.72627 -4.88819 -4.88819 Alpha occ. eigenvalues -- -4.88618 -0.94978 -0.86740 -0.85100 -0.85097 Alpha occ. eigenvalues -- -0.64988 -0.54252 -0.47796 -0.47793 -0.38216 Alpha occ. eigenvalues -- -0.37691 -0.37689 -0.35620 -0.35618 -0.34056 Alpha occ. eigenvalues -- -0.31689 -0.31688 Alpha virt. eigenvalues -- -0.12480 -0.00258 -0.00252 0.03388 0.10242 Alpha virt. eigenvalues -- 0.13883 0.13893 0.19351 0.28864 0.51138 Alpha virt. eigenvalues -- 0.51140 0.53149 0.61591 0.61594 0.63279 Alpha virt. eigenvalues -- 0.63546 0.63547 0.68411 0.68413 0.73881 Alpha virt. eigenvalues -- 0.73884 0.74158 0.75339 0.83038 0.83045 Alpha virt. eigenvalues -- 0.88824 1.00522 1.11250 1.33615 1.33617 Alpha virt. eigenvalues -- 1.43820 1.47548 1.47555 1.94243 1.94243 Alpha virt. eigenvalues -- 1.96987 2.43362 2.43362 2.55458 3.38178 Alpha virt. eigenvalues -- 3.69747 3.69748 4.49178 6.82943 7.57151 Alpha virt. eigenvalues -- 7.57181 10.10517 13.66739 13.66746 13.93362 Alpha virt. eigenvalues -- 35.46602 162.95255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.099503 0.222511 0.222545 0.222473 0.666066 -0.049571 2 Cl 0.222511 7.009725 -0.043059 -0.043121 -0.043180 -0.000823 3 Cl 0.222545 -0.043059 7.009632 -0.043022 -0.043211 -0.000824 4 Cl 0.222473 -0.043121 -0.043022 7.009743 -0.043177 -0.000823 5 N 0.666066 -0.043180 -0.043211 -0.043177 6.655412 0.369461 6 H -0.049571 -0.000823 -0.000824 -0.000823 0.369461 0.431494 Mulliken atomic charges: 1 1 P 0.616473 2 Cl -0.102053 3 Cl -0.102061 4 Cl -0.102073 5 N -0.561371 6 H 0.251086 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.616473 2 Cl -0.102053 3 Cl -0.102061 4 Cl -0.102073 5 N -0.310285 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 P 2.274691 2 Cl -0.529223 3 Cl -0.529199 4 Cl -0.529214 5 N -1.038523 6 H 0.351467 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 P 2.274691 2 Cl -0.529223 3 Cl -0.529199 4 Cl -0.529214 5 N -0.687056 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 543.4099 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= -0.0011 Z= 1.9394 Tot= 1.9394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0476 YY= -57.0462 ZZ= -48.8818 XY= 0.0000 XZ= 0.0035 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7224 YY= -2.7210 ZZ= 5.4434 XY= 0.0000 XZ= 0.0035 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6125 YYY= -0.3231 ZZZ= 20.9595 XYY= 0.6061 XXY= 0.3265 XXZ= -3.0750 XZZ= 0.0115 YZZ= -0.0082 YYZ= -3.0735 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -437.7749 YYYY= -437.4922 ZZZZ= -183.1077 XXXY= 0.0052 XXXZ= -3.1639 YYYX= -0.0053 YYYZ= -1.6945 ZZZX= 0.0463 ZZZY= -0.0300 XXYY= -145.8737 XXZZ= -121.4409 YYZZ= -121.3961 XXYZ= 1.6941 YYXZ= 3.1601 ZZXY= -0.0001 N-N= 1.756995161717D+02 E-N=-1.381915983970D+03 KE= 4.128824162668D+02 Exact polarizability: 51.203 0.000 51.174 0.003 -0.001 46.570 Approx polarizability: 77.345 0.000 77.290 0.007 0.001 74.654 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: PCl3NH frequency Storage needed: 16886 in NPA, 22188 in NBO ( 6291313 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.08768 2 P 1 S Cor( 2S) 1.99873 -7.73819 3 P 1 S Val( 3S) 1.06233 -0.47822 4 P 1 S Ryd( 4S) 0.00334 0.67068 5 P 1 S Ryd( 5S) 0.00004 13.03193 6 P 1 S Ryd( 6S) 0.00000 156.26280 7 P 1 px Cor( 2p) 1.99995 -4.88236 8 P 1 px Val( 3p) 0.80672 -0.20884 9 P 1 px Ryd( 4p) 0.00714 0.30979 10 P 1 px Ryd( 5p) 0.00238 1.49639 11 P 1 px Ryd( 6p) 0.00001 13.46703 12 P 1 py Cor( 2p) 1.99995 -4.88236 13 P 1 py Val( 3p) 0.80676 -0.20886 14 P 1 py Ryd( 4p) 0.00714 0.30975 15 P 1 py Ryd( 5p) 0.00237 1.49633 16 P 1 py Ryd( 6p) 0.00001 13.46700 17 P 1 pz Cor( 2p) 1.99947 -4.87283 18 P 1 pz Val( 3p) 0.69010 -0.12324 19 P 1 pz Ryd( 4p) 0.00777 0.37649 20 P 1 pz Ryd( 5p) 0.00162 1.83086 21 P 1 pz Ryd( 6p) 0.00006 13.50145 22 P 1 dxy Ryd( 3d) 0.01232 0.59432 23 P 1 dxz Ryd( 3d) 0.03249 0.63341 24 P 1 dyz Ryd( 3d) 0.03247 0.63337 25 P 1 dx2y2 Ryd( 3d) 0.01231 0.59427 26 P 1 dz2 Ryd( 3d) 0.01238 1.04709 27 Cl 2 S Val( 3S) 1.92760 -0.78308 28 Cl 2 S Ryd( 4S) 0.00019 7.85468 29 Cl 2 px Val( 3p) 1.89572 -0.35448 30 Cl 2 px Ryd( 4p) 0.00019 0.77255 31 Cl 2 py Val( 3p) 1.56431 -0.35075 32 Cl 2 py Ryd( 4p) 0.00048 0.92504 33 Cl 2 pz Val( 3p) 1.85588 -0.35209 34 Cl 2 pz Ryd( 4p) 0.00020 0.79959 35 Cl 3 S Val( 3S) 1.92761 -0.78310 36 Cl 3 S Ryd( 4S) 0.00019 7.85437 37 Cl 3 px Val( 3p) 1.52144 -0.35029 38 Cl 3 px Ryd( 4p) 0.00052 0.94483 39 Cl 3 py Val( 3p) 1.93872 -0.35499 40 Cl 3 py Ryd( 4p) 0.00016 0.75266 41 Cl 3 pz Val( 3p) 1.85574 -0.35210 42 Cl 3 pz Ryd( 4p) 0.00020 0.79965 43 Cl 4 S Val( 3S) 1.92760 -0.78309 44 Cl 4 S Ryd( 4S) 0.00019 7.85458 45 Cl 4 px Val( 3p) 1.77256 -0.35310 46 Cl 4 px Ryd( 4p) 0.00030 0.82915 47 Cl 4 py Val( 3p) 1.68750 -0.35215 48 Cl 4 py Ryd( 4p) 0.00038 0.86839 49 Cl 4 pz Val( 3p) 1.85585 -0.35209 50 Cl 4 pz Ryd( 4p) 0.00020 0.79957 51 N 5 S Cor( 1S) 1.99914 -14.17373 52 N 5 S Val( 2S) 1.39550 -0.65853 53 N 5 S Ryd( 3S) 0.00106 1.14294 54 N 5 S Ryd( 4S) 0.00000 35.20854 55 N 5 px Val( 2p) 1.65438 -0.27408 56 N 5 px Ryd( 3p) 0.00190 0.68057 57 N 5 px Ryd( 4p) 0.00003 3.68576 58 N 5 py Val( 2p) 1.65426 -0.27408 59 N 5 py Ryd( 3p) 0.00190 0.68052 60 N 5 py Ryd( 4p) 0.00003 3.68574 61 N 5 pz Val( 2p) 1.50282 -0.38212 62 N 5 pz Ryd( 3p) 0.00170 1.01660 63 N 5 pz Ryd( 4p) 0.00033 4.32063 64 N 5 dxy Ryd( 3d) 0.00001 1.93893 65 N 5 dxz Ryd( 3d) 0.00042 2.26803 66 N 5 dyz Ryd( 3d) 0.00042 2.26802 67 N 5 dx2y2 Ryd( 3d) 0.00001 1.93893 68 N 5 dz2 Ryd( 3d) 0.00082 3.24550 69 H 6 S Val( 1S) 0.55048 0.10799 70 H 6 S Ryd( 3S) 0.00152 2.00729 71 H 6 S Ryd( 2S) 0.00031 0.38727 72 H 6 px Ryd( 2p) 0.00044 1.54351 73 H 6 py Ryd( 2p) 0.00043 1.54350 74 H 6 pz Ryd( 2p) 0.00052 2.70349 [ 30 electrons found in the effective core potential] WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 WARNING: Population inversion found on atom H 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 1.50215 9.99809 3.36590 0.13385 13.49785 Cl 2 -0.24457 10.00000 7.24351 0.00107 17.24457 Cl 3 -0.24458 10.00000 7.24351 0.00107 17.24458 Cl 4 -0.24458 10.00000 7.24351 0.00107 17.24458 N 5 -1.21473 1.99914 6.20695 0.00863 8.21473 H 6 0.44631 0.00000 0.55048 0.00321 0.55369 ======================================================================= * Total * 0.00000 41.99724 31.85386 0.14890 74.00000 Natural Population -------------------------------------------------------- Effective Core 30.00000 Core 11.99724 ( 99.9770% of 12) Valence 31.85386 ( 99.5433% of 32) Natural Minimal Basis 73.85110 ( 99.7988% of 74) Natural Rydberg Basis 0.14890 ( 0.2012% of 74) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.06)3p( 2.30)3d( 0.10)4p( 0.02)5p( 0.01) Cl 2 [core]3S( 1.93)3p( 5.32) Cl 3 [core]3S( 1.93)3p( 5.32) Cl 4 [core]3S( 1.93)3p( 5.32) N 5 [core]2S( 1.40)2p( 4.81)3p( 0.01) H 6 1S( 0.55) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 72.84436 1.15564 6 7 0 9 3 5 0.12 2(2) 1.90 72.84436 1.15564 6 7 0 9 3 5 0.12 3(1) 1.80 72.84436 1.15564 6 7 0 9 3 5 0.12 4(2) 1.80 72.84436 1.15564 6 7 0 9 3 5 0.12 5(1) 1.70 72.84436 1.15564 6 7 0 9 0 5 0.12 6(2) 1.70 72.84436 1.15564 6 7 0 9 0 5 0.12 7(1) 1.60 72.83771 1.16229 6 5 0 11 0 3 0.60 8(2) 1.60 72.83771 1.16229 6 5 0 11 0 3 0.60 9(1) 1.50 72.17214 1.82786 6 4 0 12 0 5 1.60 10(2) 1.50 72.15335 1.84665 6 4 0 12 0 5 0.79 11(3) 1.50 72.17214 1.82786 6 4 0 12 0 5 1.60 12(4) 1.50 72.15335 1.84665 6 4 0 12 0 5 0.79 13(5) 1.50 72.17214 1.82786 6 4 0 12 0 5 1.60 14(6) 1.50 72.15335 1.84665 6 4 0 12 0 5 0.79 15(7) 1.50 72.17214 1.82786 6 4 0 12 0 5 1.60 16(8) 1.50 72.15335 1.84665 6 4 0 12 0 5 0.79 17(9) 1.50 72.17214 1.82786 6 4 0 12 0 5 1.60 18(1) 1.90 72.84436 1.15564 6 7 0 9 3 5 0.12 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 -------------------------------------------------------- Effective Core 30.00000 Core 11.99726 ( 99.977% of 12) Valence Lewis 30.84710 ( 96.397% of 32) ================== ============================ Total Lewis 72.84436 ( 98.438% of 74) ----------------------------------------------------- Valence non-Lewis 1.09321 ( 1.477% of 74) Rydberg non-Lewis 0.06243 ( 0.084% of 74) ================== ============================ Total non-Lewis 1.15564 ( 1.562% of 74) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.78216) BD ( 1) P 1 -Cl 2 ( 27.09%) 0.5205* P 1 s( 20.95%)p 2.06( 43.18%)d 1.71( 35.87%) 0.0000 -0.0004 0.4575 -0.0158 0.0004 0.0000 0.0000 -0.1818 -0.0547 0.0470 0.0004 0.0000 0.4833 0.1455 -0.1249 -0.0012 -0.0002 -0.3504 -0.0131 0.0127 -0.0010 -0.1581 0.1930 -0.5132 -0.1802 -0.0249 ( 72.91%) 0.8539*Cl 2 s( 9.83%)p 9.17( 90.17%) 0.3135 0.0016 0.3022 0.0061 -0.8026 -0.0161 0.4072 0.0078 2. (1.78211) BD ( 1) P 1 -Cl 3 ( 27.09%) 0.5204* P 1 s( 20.95%)p 2.06( 43.17%)d 1.71( 35.88%) 0.0000 -0.0004 0.4574 -0.0159 0.0004 0.0000 0.0000 0.5092 0.1534 -0.1317 -0.0012 0.0000 -0.0842 -0.0254 0.0218 0.0002 -0.0002 -0.3507 -0.0132 0.0127 -0.0010 -0.0770 -0.5412 0.0896 0.2265 -0.0244 ( 72.91%) 0.8539*Cl 3 s( 9.83%)p 9.18( 90.17%) 0.3135 0.0016 -0.8460 -0.0170 0.1398 0.0028 0.4075 0.0078 3. (1.78213) BD ( 1) P 1 -Cl 4 ( 27.09%) 0.5205* P 1 s( 20.95%)p 2.06( 43.17%)d 1.71( 35.88%) 0.0000 -0.0004 0.4574 -0.0158 0.0004 0.0000 0.0000 -0.3278 -0.0987 0.0847 0.0008 0.0000 -0.3989 -0.1201 0.1031 0.0010 -0.0002 -0.3505 -0.0132 0.0127 -0.0010 0.2351 0.3481 0.4238 -0.0463 -0.0248 ( 72.91%) 0.8539*Cl 4 s( 9.83%)p 9.18( 90.17%) 0.3135 0.0016 0.5448 0.0109 0.6624 0.0133 0.4073 0.0078 4. (1.91471) BD ( 1) P 1 - N 5 ( 15.50%) 0.3937* P 1 s( 0.00%)p 1.00( 63.88%)d 0.57( 36.12%) 0.0000 0.0000 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7730 -0.1421 0.1450 0.0016 0.0000 -0.0002 0.0000 0.0000 0.0000 0.1593 0.0000 0.5732 0.0853 0.0001 ( 84.50%) 0.9193* N 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0081 -0.0025 0.0006 0.0000 0.0000 0.0008 0.0000 -0.0160 0.0005 0.0000 5. (1.91473) BD ( 2) P 1 - N 5 ( 15.49%) 0.3936* P 1 s( 0.00%)p 1.00( 63.87%)d 0.57( 36.13%) 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.7730 -0.1422 0.1450 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0851 0.5734 0.0000 -0.1588 -0.0003 ( 84.51%) 0.9193* N 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0081 -0.0025 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0004 -0.0160 0.0000 -0.0008 0.0000 6. (1.98857) BD ( 3) P 1 - N 5 ( 28.24%) 0.5314* P 1 s( 37.37%)p 1.65( 61.76%)d 0.02( 0.88%) 0.0000 0.0001 0.6085 0.0580 -0.0009 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0001 0.0001 0.0000 0.0000 0.7842 0.0423 0.0266 -0.0063 0.0001 0.0000 0.0003 0.0000 0.0937 ( 71.76%) 0.8471* N 5 s( 53.09%)p 0.88( 46.87%)d 0.00( 0.03%) -0.0001 0.7286 -0.0073 0.0002 -0.0004 0.0000 0.0000 0.0006 0.0000 0.0000 -0.6843 -0.0198 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0181 7. (1.99055) BD ( 1) N 5 - H 6 ( 72.61%) 0.8521* N 5 s( 46.80%)p 1.14( 53.18%)d 0.00( 0.03%) -0.0005 0.6840 0.0120 -0.0003 0.0003 0.0000 0.0000 -0.0003 0.0000 0.0000 0.7290 -0.0165 0.0004 0.0000 0.0000 0.0000 0.0000 0.0159 ( 27.39%) 0.5234* H 6 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0053 0.0001 0.0000 0.0000 -0.0270 8. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99875) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99995) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99995) CR ( 4) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99947) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99915) CR ( 1) N 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99100) LP ( 1)Cl 2 s( 89.81%)p 0.11( 10.19%) 0.9477 -0.0010 -0.0899 0.0001 0.2394 -0.0003 -0.1910 0.0003 15. (1.95587) LP ( 2)Cl 2 s( 0.36%)p99.99( 99.64%) 0.0597 -0.0005 -0.1541 0.0011 0.4185 -0.0029 0.8931 -0.0028 16. (1.95052) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0004 0.0000 -0.9364 0.0054 -0.3509 0.0020 0.0029 0.0000 17. (1.99100) LP ( 1)Cl 3 s( 89.81%)p 0.11( 10.19%) 0.9477 -0.0010 0.2521 -0.0003 -0.0417 0.0000 -0.1912 0.0002 18. (1.95588) LP ( 2)Cl 3 s( 0.36%)p99.99( 99.64%) 0.0598 -0.0005 0.4401 -0.0031 -0.0740 0.0005 0.8929 -0.0028 19. (1.95050) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0001 0.0000 0.1636 -0.0009 0.9865 -0.0057 0.0011 0.0000 20. (1.99100) LP ( 1)Cl 4 s( 89.81%)p 0.11( 10.19%) 0.9477 -0.0010 -0.1622 0.0002 -0.1976 0.0002 -0.1911 0.0003 21. (1.95587) LP ( 2)Cl 4 s( 0.36%)p99.99( 99.64%) 0.0597 -0.0005 -0.2798 0.0020 -0.3474 0.0024 0.8930 -0.0028 22. (1.95050) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0005 0.0000 -0.7737 0.0045 0.6336 -0.0037 0.0040 0.0000 23. (0.02080) RY*( 1) P 1 s( 7.27%)p 5.61( 40.77%)d 7.14( 51.96%) 0.0000 0.0000 -0.0300 0.2668 0.0252 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1202 0.6128 0.1289 -0.0329 0.0000 0.0003 -0.0001 -0.0003 0.7208 24. (0.01130) RY*( 2) P 1 s( 0.00%)p 1.00( 28.31%)d 2.53( 71.69%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0413 0.4476 0.0822 0.0045 0.0000 0.0246 -0.2670 -0.0491 -0.0027 0.0000 0.0000 0.0000 0.0001 0.0000 0.0340 0.3466 -0.2072 0.7434 -0.0001 25. (0.01130) RY*( 3) P 1 s( 0.00%)p 1.00( 28.30%)d 2.53( 71.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0246 -0.2670 -0.0490 -0.0027 0.0000 0.0413 -0.4475 -0.0823 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.7432 -0.2068 -0.3473 -0.0343 0.0000 26. (0.00283) RY*( 4) P 1 s( 0.00%)p 1.00( 72.57%)d 0.38( 27.43%) 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0006 -0.0326 -0.0187 -0.0026 0.0000 0.0141 0.7363 0.4225 0.0585 0.0000 0.0000 0.0000 0.0000 0.0000 0.4410 0.0046 -0.1051 0.2622 0.0000 27. (0.00283) RY*( 5) P 1 s( 0.00%)p 1.00( 72.57%)d 0.38( 27.43%) 0.0000 0.0000 0.0000 0.0005 0.0001 0.0000 0.0000 -0.0141 -0.7363 -0.4225 -0.0585 0.0000 -0.0006 -0.0326 -0.0187 -0.0026 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.2622 0.1046 0.0047 0.4411 0.0004 28. (0.00169) RY*( 6) P 1 s( 15.88%)p 3.87( 61.50%)d 1.42( 22.62%) 0.0000 0.0000 0.0024 0.3975 0.0284 -0.0013 0.0000 0.0000 0.0005 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0389 -0.6559 -0.4227 -0.0682 0.0002 0.0001 -0.0001 -0.0004 0.4756 29. (0.00068) RY*( 7) P 1 s( 76.49%)p 0.05( 4.15%)d 0.25( 19.37%) 0.0000 0.0000 -0.0079 0.8617 -0.1491 -0.0017 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0168 0.1087 0.1510 -0.0809 -0.0001 -0.0004 0.0001 -0.0002 -0.4401 30. (0.00004) RY*( 8) P 1 s( 0.32%)p99.99( 96.37%)d10.23( 3.31%) 31. (0.00000) RY*( 9) P 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 32. (0.00001) RY*(10) P 1 s( 98.70%)p 0.00( 0.16%)d 0.01( 1.14%) 33. (0.00001) RY*(11) P 1 s( 0.00%)p 1.00( 89.04%)d 0.12( 10.96%) 34. (0.00000) RY*(12) P 1 s( 1.12%)p87.77( 98.33%)d 0.49( 0.55%) 35. (0.00000) RY*(13) P 1 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 36. (0.00001) RY*(14) P 1 s( 0.00%)p 1.00( 89.04%)d 0.12( 10.96%) 37. (0.00000) RY*(15) P 1 s(100.00%)p 0.00( 0.00%) 38. (0.00047) RY*( 1)Cl 2 s( 32.71%)p 2.06( 67.29%) 0.0053 0.5719 0.0037 -0.2859 -0.0099 0.7599 0.0078 -0.1160 39. (0.00010) RY*( 2)Cl 2 s( 2.09%)p46.74( 97.91%) 40. (0.00008) RY*( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 41. (0.00002) RY*( 4)Cl 2 s( 65.20%)p 0.53( 34.80%) 42. (0.00047) RY*( 1)Cl 3 s( 32.72%)p 2.06( 67.28%) 0.0053 0.5720 -0.0105 0.8009 0.0017 -0.1325 0.0078 -0.1166 43. (0.00010) RY*( 2)Cl 3 s( 2.11%)p46.36( 97.89%) 44. (0.00008) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 45. (0.00002) RY*( 4)Cl 3 s( 65.17%)p 0.53( 34.83%) 46. (0.00047) RY*( 1)Cl 4 s( 32.72%)p 2.06( 67.28%) 0.0053 0.5720 0.0068 -0.5154 0.0082 -0.6273 0.0078 -0.1160 47. (0.00010) RY*( 2)Cl 4 s( 2.10%)p46.67( 97.90%) 48. (0.00008) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 49. (0.00002) RY*( 4)Cl 4 s( 65.18%)p 0.53( 34.82%) 50. (0.00208) RY*( 1) N 5 s( 0.00%)p 1.00( 96.03%)d 0.04( 3.97%) 0.0000 0.0000 0.0003 0.0000 -0.0112 -0.9780 -0.0618 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0007 -0.1992 0.0000 -0.0014 0.0001 51. (0.00208) RY*( 2) N 5 s( 0.00%)p 1.00( 96.03%)d 0.04( 3.97%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0112 0.9779 0.0618 0.0000 0.0000 0.0000 -0.0013 0.0000 0.1992 -0.0007 0.0000 52. (0.00116) RY*( 3) N 5 s( 9.97%)p 8.97( 89.41%)d 0.06( 0.62%) 0.0000 0.0212 0.3146 0.0169 0.0000 0.0005 -0.0002 0.0000 0.0000 0.0001 -0.0040 0.8501 -0.4139 0.0000 0.0000 0.0000 0.0000 -0.0789 53. (0.00075) RY*( 4) N 5 s( 80.57%)p 0.12( 9.82%)d 0.12( 9.60%) 0.0000 -0.0136 0.8975 0.0025 0.0000 0.0001 0.0001 0.0000 0.0001 0.0000 -0.0129 -0.1774 0.2580 0.0000 0.0003 -0.0001 0.0000 0.3099 54. (0.00001) RY*( 5) N 5 s( 0.00%)p 1.00(100.00%) 55. (0.00001) RY*( 6) N 5 s( 0.00%)p 1.00(100.00%) 56. (0.00001) RY*( 7) N 5 s( 2.59%)p37.53( 97.36%)d 0.02( 0.05%) 57. (0.00000) RY*( 8) N 5 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 58. (0.00001) RY*( 9) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 59. (0.00000) RY*(10) N 5 s( 0.00%)p 1.00( 3.99%)d24.05( 96.01%) 60. (0.00000) RY*(11) N 5 s( 0.00%)p 1.00( 3.99%)d24.04( 96.01%) 61. (0.00001) RY*(12) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 62. (0.00001) RY*(13) N 5 s( 7.00%)p 0.48( 3.33%)d12.80( 89.67%) 63. (0.00158) RY*( 1) H 6 s( 96.90%)p 0.03( 3.10%) -0.0004 0.9844 -0.0002 0.0001 -0.0002 0.1760 64. (0.00044) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 -1.0000 0.0000 0.0005 65. (0.00043) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0006 0.0000 1.0000 0.0002 66. (0.00031) RY*( 4) H 6 s( 99.99%)p 0.00( 0.01%) -0.0004 0.0020 0.9999 0.0004 -0.0006 -0.0099 67. (0.00004) RY*( 5) H 6 s( 3.18%)p30.46( 96.82%) 68. (0.17403) BD*( 1) P 1 -Cl 2 ( 72.91%) 0.8539* P 1 s( 20.95%)p 2.06( 43.18%)d 1.71( 35.87%) 0.0000 -0.0004 0.4575 -0.0158 0.0004 0.0000 0.0000 -0.1818 -0.0547 0.0470 0.0004 0.0000 0.4833 0.1455 -0.1249 -0.0012 -0.0002 -0.3504 -0.0131 0.0127 -0.0010 -0.1581 0.1930 -0.5132 -0.1802 -0.0249 ( 27.09%) -0.5205*Cl 2 s( 9.83%)p 9.17( 90.17%) 0.3135 0.0016 0.3022 0.0061 -0.8026 -0.0161 0.4072 0.0078 69. (0.17404) BD*( 1) P 1 -Cl 3 ( 72.91%) 0.8539* P 1 s( 20.95%)p 2.06( 43.17%)d 1.71( 35.88%) 0.0000 -0.0004 0.4574 -0.0159 0.0004 0.0000 0.0000 0.5092 0.1534 -0.1317 -0.0012 0.0000 -0.0842 -0.0254 0.0218 0.0002 -0.0002 -0.3507 -0.0132 0.0127 -0.0010 -0.0770 -0.5412 0.0896 0.2265 -0.0244 ( 27.09%) -0.5204*Cl 3 s( 9.83%)p 9.18( 90.17%) 0.3135 0.0016 -0.8460 -0.0170 0.1398 0.0028 0.4075 0.0078 70. (0.17403) BD*( 1) P 1 -Cl 4 ( 72.91%) 0.8539* P 1 s( 20.95%)p 2.06( 43.17%)d 1.71( 35.88%) 0.0000 -0.0004 0.4574 -0.0158 0.0004 0.0000 0.0000 -0.3278 -0.0987 0.0847 0.0008 0.0000 -0.3989 -0.1201 0.1031 0.0010 -0.0002 -0.3505 -0.0132 0.0127 -0.0010 0.2351 0.3481 0.4238 -0.0463 -0.0248 ( 27.09%) -0.5205*Cl 4 s( 9.83%)p 9.18( 90.17%) 0.3135 0.0016 0.5448 0.0109 0.6624 0.0133 0.4073 0.0078 71. (0.23570) BD*( 1) P 1 - N 5 ( 84.50%) 0.9193* P 1 s( 0.00%)p 1.00( 63.88%)d 0.57( 36.12%) 0.0000 0.0000 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7730 -0.1421 0.1450 0.0016 0.0000 -0.0002 0.0000 0.0000 0.0000 0.1593 0.0000 0.5732 0.0853 0.0001 ( 15.50%) -0.3937* N 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0081 -0.0025 0.0006 0.0000 0.0000 0.0008 0.0000 -0.0160 0.0005 0.0000 72. (0.23572) BD*( 2) P 1 - N 5 ( 84.51%) 0.9193* P 1 s( 0.00%)p 1.00( 63.87%)d 0.57( 36.13%) 0.0000 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.7730 -0.1422 0.1450 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0851 0.5734 0.0000 -0.1588 -0.0003 ( 15.49%) -0.3936* N 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0081 -0.0025 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0004 -0.0160 0.0000 -0.0008 0.0000 73. (0.09194) BD*( 3) P 1 - N 5 ( 71.76%) 0.8471* P 1 s( 37.37%)p 1.65( 61.76%)d 0.02( 0.88%) 0.0000 0.0001 0.6085 0.0580 -0.0009 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0003 -0.0001 0.0001 0.0000 0.0000 0.7842 0.0423 0.0266 -0.0063 0.0001 0.0000 0.0003 0.0000 0.0937 ( 28.24%) -0.5314* N 5 s( 53.09%)p 0.88( 46.87%)d 0.00( 0.03%) -0.0001 0.7286 -0.0073 0.0002 -0.0004 0.0000 0.0000 0.0006 0.0000 0.0000 -0.6843 -0.0198 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0181 74. (0.00775) BD*( 1) N 5 - H 6 ( 27.39%) 0.5234* N 5 s( 46.80%)p 1.14( 53.18%)d 0.00( 0.03%) 0.0005 -0.6840 -0.0120 0.0003 -0.0003 0.0000 0.0000 0.0003 0.0000 0.0000 -0.7290 0.0165 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0159 ( 72.61%) -0.8521* H 6 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0053 -0.0001 0.0000 0.0000 0.0270 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) P 1 -Cl 2 117.0 110.6 123.2 110.6 6.3 64.6 290.6 1.6 2. BD ( 1) P 1 -Cl 3 117.0 350.6 123.3 350.6 6.3 64.6 170.6 1.6 3. BD ( 1) P 1 -Cl 4 117.0 230.6 123.3 230.6 6.3 64.6 50.6 1.6 4. BD ( 1) P 1 - N 5 0.0 0.0 90.0 270.0 90.0 90.0 270.0 90.0 5. BD ( 2) P 1 - N 5 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 15. LP ( 2)Cl 2 -- -- 26.4 110.2 -- -- -- -- 16. LP ( 3)Cl 2 -- -- 89.8 200.5 -- -- -- -- 18. LP ( 2)Cl 3 -- -- 26.5 350.5 -- -- -- -- 19. LP ( 3)Cl 3 -- -- 89.9 80.6 -- -- -- -- 21. LP ( 2)Cl 4 -- -- 26.4 231.2 -- -- -- -- 22. LP ( 3)Cl 4 -- -- 89.8 140.7 -- -- -- -- 68. BD*( 1) P 1 -Cl 2 117.0 110.6 123.2 110.6 6.3 64.6 290.6 1.6 69. BD*( 1) P 1 -Cl 3 117.0 350.6 123.3 350.6 6.3 64.6 170.6 1.6 70. BD*( 1) P 1 -Cl 4 117.0 230.6 123.3 230.6 6.3 64.6 50.6 1.6 71. BD*( 1) P 1 - N 5 0.0 0.0 90.0 270.0 90.0 90.0 270.0 90.0 72. BD*( 2) P 1 - N 5 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 -Cl 2 / 24. RY*( 2) P 1 0.58 1.02 0.023 1. BD ( 1) P 1 -Cl 2 / 26. RY*( 4) P 1 0.83 1.60 0.034 1. BD ( 1) P 1 -Cl 2 / 38. RY*( 1)Cl 2 0.70 5.06 0.056 1. BD ( 1) P 1 -Cl 2 / 68. BD*( 1) P 1 -Cl 2 6.78 0.69 0.062 1. BD ( 1) P 1 -Cl 2 / 69. BD*( 1) P 1 -Cl 3 30.31 0.69 0.130 1. BD ( 1) P 1 -Cl 2 / 70. BD*( 1) P 1 -Cl 4 30.32 0.69 0.130 1. BD ( 1) P 1 -Cl 2 / 71. BD*( 1) P 1 - N 5 87.02 0.71 0.222 1. BD ( 1) P 1 -Cl 2 / 72. BD*( 2) P 1 - N 5 12.30 0.71 0.084 1. BD ( 1) P 1 -Cl 2 / 73. BD*( 3) P 1 - N 5 1.29 0.87 0.031 1. BD ( 1) P 1 -Cl 2 / 74. BD*( 1) N 5 - H 6 0.62 0.96 0.023 2. BD ( 1) P 1 -Cl 3 / 24. RY*( 2) P 1 0.83 1.02 0.027 2. BD ( 1) P 1 -Cl 3 / 27. RY*( 5) P 1 0.88 1.60 0.035 2. BD ( 1) P 1 -Cl 3 / 42. RY*( 1)Cl 3 0.70 5.06 0.056 2. BD ( 1) P 1 -Cl 3 / 68. BD*( 1) P 1 -Cl 2 30.31 0.69 0.130 2. BD ( 1) P 1 -Cl 3 / 69. BD*( 1) P 1 -Cl 3 6.79 0.69 0.062 2. BD ( 1) P 1 -Cl 3 / 70. BD*( 1) P 1 -Cl 4 30.30 0.69 0.130 2. BD ( 1) P 1 -Cl 3 / 71. BD*( 1) P 1 - N 5 2.66 0.71 0.039 2. BD ( 1) P 1 -Cl 3 / 72. BD*( 2) P 1 - N 5 96.74 0.71 0.234 2. BD ( 1) P 1 -Cl 3 / 73. BD*( 3) P 1 - N 5 1.28 0.87 0.031 2. BD ( 1) P 1 -Cl 3 / 74. BD*( 1) N 5 - H 6 0.62 0.96 0.023 3. BD ( 1) P 1 -Cl 4 / 25. RY*( 3) P 1 0.93 1.02 0.029 3. BD ( 1) P 1 -Cl 4 / 26. RY*( 4) P 1 0.51 1.60 0.027 3. BD ( 1) P 1 -Cl 4 / 46. RY*( 1)Cl 4 0.70 5.06 0.056 3. BD ( 1) P 1 -Cl 4 / 68. BD*( 1) P 1 -Cl 2 30.32 0.69 0.130 3. BD ( 1) P 1 -Cl 4 / 69. BD*( 1) P 1 -Cl 3 30.30 0.69 0.130 3. BD ( 1) P 1 -Cl 4 / 70. BD*( 1) P 1 -Cl 4 6.79 0.69 0.062 3. BD ( 1) P 1 -Cl 4 / 71. BD*( 1) P 1 - N 5 59.37 0.71 0.184 3. BD ( 1) P 1 -Cl 4 / 72. BD*( 2) P 1 - N 5 40.02 0.71 0.151 3. BD ( 1) P 1 -Cl 4 / 73. BD*( 3) P 1 - N 5 1.27 0.87 0.031 3. BD ( 1) P 1 -Cl 4 / 74. BD*( 1) N 5 - H 6 0.62 0.96 0.023 4. BD ( 1) P 1 - N 5 / 26. RY*( 4) P 1 1.56 1.40 0.043 4. BD ( 1) P 1 - N 5 / 68. BD*( 1) P 1 -Cl 2 26.53 0.50 0.105 4. BD ( 1) P 1 - N 5 / 69. BD*( 1) P 1 -Cl 3 0.81 0.50 0.018 4. BD ( 1) P 1 - N 5 / 70. BD*( 1) P 1 -Cl 4 18.10 0.50 0.086 4. BD ( 1) P 1 - N 5 / 71. BD*( 1) P 1 - N 5 2.20 0.51 0.031 5. BD ( 2) P 1 - N 5 / 27. RY*( 5) P 1 1.56 1.40 0.043 5. BD ( 2) P 1 - N 5 / 68. BD*( 1) P 1 -Cl 2 3.75 0.50 0.039 5. BD ( 2) P 1 - N 5 / 69. BD*( 1) P 1 -Cl 3 29.48 0.50 0.110 5. BD ( 2) P 1 - N 5 / 70. BD*( 1) P 1 -Cl 4 12.20 0.50 0.071 5. BD ( 2) P 1 - N 5 / 72. BD*( 2) P 1 - N 5 2.20 0.51 0.031 6. BD ( 3) P 1 - N 5 / 23. RY*( 1) P 1 0.51 1.77 0.027 6. BD ( 3) P 1 - N 5 / 63. RY*( 1) H 6 2.41 3.06 0.077 6. BD ( 3) P 1 - N 5 / 68. BD*( 1) P 1 -Cl 2 2.32 1.15 0.048 6. BD ( 3) P 1 - N 5 / 69. BD*( 1) P 1 -Cl 3 2.31 1.15 0.048 6. BD ( 3) P 1 - N 5 / 70. BD*( 1) P 1 -Cl 4 2.30 1.15 0.048 6. BD ( 3) P 1 - N 5 / 74. BD*( 1) N 5 - H 6 2.18 1.42 0.050 7. BD ( 1) N 5 - H 6 / 28. RY*( 6) P 1 0.69 2.07 0.034 7. BD ( 1) N 5 - H 6 / 29. RY*( 7) P 1 0.95 2.19 0.041 7. BD ( 1) N 5 - H 6 / 68. BD*( 1) P 1 -Cl 2 0.85 0.92 0.026 7. BD ( 1) N 5 - H 6 / 69. BD*( 1) P 1 -Cl 3 0.85 0.92 0.026 7. BD ( 1) N 5 - H 6 / 70. BD*( 1) P 1 -Cl 4 0.85 0.92 0.026 7. BD ( 1) N 5 - H 6 / 73. BD*( 3) P 1 - N 5 2.39 1.11 0.047 8. CR ( 1) P 1 / 68. BD*( 1) P 1 -Cl 2 0.62 76.25 0.204 8. CR ( 1) P 1 / 69. BD*( 1) P 1 -Cl 3 0.62 76.25 0.204 8. CR ( 1) P 1 / 70. BD*( 1) P 1 -Cl 4 0.62 76.25 0.204 8. CR ( 1) P 1 / 74. BD*( 1) N 5 - H 6 0.89 76.52 0.234 9. CR ( 2) P 1 / 68. BD*( 1) P 1 -Cl 2 4.62 7.90 0.179 9. CR ( 2) P 1 / 69. BD*( 1) P 1 -Cl 3 4.63 7.90 0.179 9. CR ( 2) P 1 / 70. BD*( 1) P 1 -Cl 4 4.62 7.90 0.179 9. CR ( 2) P 1 / 74. BD*( 1) N 5 - H 6 6.73 8.17 0.210 10. CR ( 3) P 1 / 72. BD*( 2) P 1 - N 5 0.60 5.07 0.053 11. CR ( 4) P 1 / 71. BD*( 1) P 1 - N 5 0.60 5.07 0.053 12. CR ( 5) P 1 / 73. BD*( 3) P 1 - N 5 1.18 5.22 0.072 12. CR ( 5) P 1 / 74. BD*( 1) N 5 - H 6 0.62 5.31 0.051 13. CR ( 1) N 5 / 23. RY*( 1) P 1 3.91 14.96 0.217 13. CR ( 1) N 5 / 28. RY*( 6) P 1 0.61 15.49 0.087 13. CR ( 1) N 5 / 29. RY*( 7) P 1 0.75 15.61 0.096 13. CR ( 1) N 5 / 63. RY*( 1) H 6 1.27 16.25 0.128 13. CR ( 1) N 5 / 73. BD*( 3) P 1 - N 5 0.72 14.53 0.093 14. LP ( 1)Cl 2 / 26. RY*( 4) P 1 1.57 1.81 0.048 14. LP ( 1)Cl 2 / 28. RY*( 6) P 1 0.62 2.05 0.032 14. LP ( 1)Cl 2 / 71. BD*( 1) P 1 - N 5 4.31 0.92 0.060 14. LP ( 1)Cl 2 / 72. BD*( 2) P 1 - N 5 0.61 0.92 0.022 15. LP ( 2)Cl 2 / 69. BD*( 1) P 1 -Cl 3 0.73 0.52 0.018 15. LP ( 2)Cl 2 / 70. BD*( 1) P 1 -Cl 4 0.75 0.52 0.018 15. LP ( 2)Cl 2 / 71. BD*( 1) P 1 - N 5 1.33 0.54 0.025 15. LP ( 2)Cl 2 / 73. BD*( 3) P 1 - N 5 5.56 0.71 0.057 16. LP ( 3)Cl 2 / 24. RY*( 2) P 1 0.98 0.86 0.026 16. LP ( 3)Cl 2 / 25. RY*( 3) P 1 1.55 0.86 0.033 16. LP ( 3)Cl 2 / 69. BD*( 1) P 1 -Cl 3 1.64 0.52 0.027 16. LP ( 3)Cl 2 / 70. BD*( 1) P 1 -Cl 4 1.63 0.52 0.027 16. LP ( 3)Cl 2 / 72. BD*( 2) P 1 - N 5 3.39 0.54 0.040 17. LP ( 1)Cl 3 / 27. RY*( 5) P 1 1.66 1.81 0.049 17. LP ( 1)Cl 3 / 28. RY*( 6) P 1 0.62 2.05 0.032 17. LP ( 1)Cl 3 / 72. BD*( 2) P 1 - N 5 4.79 0.92 0.063 18. LP ( 2)Cl 3 / 68. BD*( 1) P 1 -Cl 2 0.74 0.52 0.018 18. LP ( 2)Cl 3 / 70. BD*( 1) P 1 -Cl 4 0.74 0.52 0.018 18. LP ( 2)Cl 3 / 72. BD*( 2) P 1 - N 5 1.47 0.54 0.026 18. LP ( 2)Cl 3 / 73. BD*( 3) P 1 - N 5 5.55 0.71 0.057 19. LP ( 3)Cl 3 / 25. RY*( 3) P 1 2.20 0.86 0.039 19. LP ( 3)Cl 3 / 68. BD*( 1) P 1 -Cl 2 1.64 0.52 0.027 19. LP ( 3)Cl 3 / 70. BD*( 1) P 1 -Cl 4 1.64 0.52 0.027 19. LP ( 3)Cl 3 / 71. BD*( 1) P 1 - N 5 3.76 0.54 0.042 20. LP ( 1)Cl 4 / 26. RY*( 4) P 1 0.96 1.81 0.037 20. LP ( 1)Cl 4 / 27. RY*( 5) P 1 0.78 1.81 0.034 20. LP ( 1)Cl 4 / 28. RY*( 6) P 1 0.62 2.05 0.032 20. LP ( 1)Cl 4 / 71. BD*( 1) P 1 - N 5 2.94 0.92 0.049 20. LP ( 1)Cl 4 / 72. BD*( 2) P 1 - N 5 1.98 0.92 0.040 21. LP ( 2)Cl 4 / 68. BD*( 1) P 1 -Cl 2 0.75 0.52 0.018 21. LP ( 2)Cl 4 / 69. BD*( 1) P 1 -Cl 3 0.73 0.52 0.018 21. LP ( 2)Cl 4 / 71. BD*( 1) P 1 - N 5 0.92 0.54 0.021 21. LP ( 2)Cl 4 / 72. BD*( 2) P 1 - N 5 0.60 0.54 0.017 21. LP ( 2)Cl 4 / 73. BD*( 3) P 1 - N 5 5.55 0.71 0.057 22. LP ( 3)Cl 4 / 24. RY*( 2) P 1 2.48 0.86 0.042 22. LP ( 3)Cl 4 / 68. BD*( 1) P 1 -Cl 2 1.63 0.52 0.027 22. LP ( 3)Cl 4 / 69. BD*( 1) P 1 -Cl 3 1.65 0.52 0.027 22. LP ( 3)Cl 4 / 71. BD*( 1) P 1 - N 5 1.54 0.54 0.027 22. LP ( 3)Cl 4 / 72. BD*( 2) P 1 - N 5 2.32 0.54 0.033 68. BD*( 1) P 1 -Cl 2 / 26. RY*( 4) P 1 3.73 0.91 0.175 68. BD*( 1) P 1 -Cl 2 / 38. RY*( 1)Cl 2 1.87 4.37 0.273 68. BD*( 1) P 1 -Cl 2 / 41. RY*( 4)Cl 2 1.13 4.11 0.207 68. BD*( 1) P 1 -Cl 2 / 71. BD*( 1) P 1 - N 5 518.08 0.02 0.192 68. BD*( 1) P 1 -Cl 2 / 72. BD*( 2) P 1 - N 5 73.01 0.02 0.072 68. BD*( 1) P 1 -Cl 2 / 73. BD*( 3) P 1 - N 5 2.11 0.19 0.048 69. BD*( 1) P 1 -Cl 3 / 27. RY*( 5) P 1 3.95 0.91 0.180 69. BD*( 1) P 1 -Cl 3 / 42. RY*( 1)Cl 3 1.87 4.37 0.273 69. BD*( 1) P 1 -Cl 3 / 45. RY*( 4)Cl 3 1.13 4.11 0.206 69. BD*( 1) P 1 -Cl 3 / 71. BD*( 1) P 1 - N 5 15.81 0.02 0.034 69. BD*( 1) P 1 -Cl 3 / 72. BD*( 2) P 1 - N 5 573.91 0.02 0.203 69. BD*( 1) P 1 -Cl 3 / 73. BD*( 3) P 1 - N 5 2.10 0.19 0.048 70. BD*( 1) P 1 -Cl 4 / 26. RY*( 4) P 1 2.28 0.91 0.137 70. BD*( 1) P 1 -Cl 4 / 27. RY*( 5) P 1 1.85 0.91 0.123 70. BD*( 1) P 1 -Cl 4 / 46. RY*( 1)Cl 4 1.87 4.37 0.273 70. BD*( 1) P 1 -Cl 4 / 49. RY*( 4)Cl 4 1.13 4.11 0.207 70. BD*( 1) P 1 -Cl 4 / 71. BD*( 1) P 1 - N 5 354.18 0.02 0.159 70. BD*( 1) P 1 -Cl 4 / 72. BD*( 2) P 1 - N 5 237.99 0.02 0.130 70. BD*( 1) P 1 -Cl 4 / 73. BD*( 3) P 1 - N 5 2.09 0.19 0.048 71. BD*( 1) P 1 - N 5 / 24. RY*( 2) P 1 1.73 0.32 0.060 71. BD*( 1) P 1 - N 5 / 25. RY*( 3) P 1 4.87 0.32 0.100 71. BD*( 1) P 1 - N 5 / 26. RY*( 4) P 1 0.97 0.89 0.076 71. BD*( 1) P 1 - N 5 / 51. RY*( 2) N 5 0.51 0.54 0.043 71. BD*( 1) P 1 - N 5 / 60. RY*( 11) N 5 0.73 2.04 0.100 72. BD*( 2) P 1 - N 5 / 24. RY*( 2) P 1 4.87 0.32 0.100 72. BD*( 2) P 1 - N 5 / 25. RY*( 3) P 1 1.73 0.32 0.060 72. BD*( 2) P 1 - N 5 / 27. RY*( 5) P 1 0.97 0.89 0.076 72. BD*( 2) P 1 - N 5 / 50. RY*( 1) N 5 0.51 0.54 0.043 72. BD*( 2) P 1 - N 5 / 59. RY*( 10) N 5 0.73 2.04 0.100 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HNPCl3) 1. BD ( 1) P 1 -Cl 2 1.78216 -0.52365 71(g),70(g),69(g),72(g) 68(g),73(g),26(g),38(g) 74(v),24(g) 2. BD ( 1) P 1 -Cl 3 1.78211 -0.52361 72(g),68(g),70(g),69(g) 71(g),73(g),27(g),24(g) 42(g),74(v) 3. BD ( 1) P 1 -Cl 4 1.78213 -0.52363 71(g),72(g),68(g),69(g) 70(g),73(g),25(g),46(g) 74(v),26(g) 4. BD ( 1) P 1 - N 5 1.91471 -0.33077 68(g),70(g),71(g),26(g) 69(g) 5. BD ( 2) P 1 - N 5 1.91473 -0.33077 69(g),70(g),68(g),72(g) 27(g) 6. BD ( 3) P 1 - N 5 1.98857 -0.98604 68(g),69(g),70(g),63(v) 74(g),23(g) 7. BD ( 1) N 5 - H 6 1.99055 -0.75810 73(g),29(v),68(v),70(v) 69(v),28(v) 8. CR ( 1) P 1 2.00000 -76.08769 74(v),69(g),68(g),70(g) 9. CR ( 2) P 1 1.99875 -7.73892 74(v),69(g),70(g),68(g) 10. CR ( 3) P 1 1.99995 -4.88235 72(g) 11. CR ( 4) P 1 1.99995 -4.88235 71(g) 12. CR ( 5) P 1 1.99947 -4.87277 73(g),74(v) 13. CR ( 1) N 5 1.99915 -14.17467 23(v),63(v),73(g),29(v) 28(v) 14. LP ( 1)Cl 2 1.99100 -0.73661 71(v),26(v),72(v),28(v) 15. LP ( 2)Cl 2 1.95587 -0.35488 73(v),71(v),70(v),69(v) 16. LP ( 3)Cl 2 1.95052 -0.35510 72(v),69(v),70(v),25(v) 24(v),71(v) 17. LP ( 1)Cl 3 1.99100 -0.73663 72(v),27(v),28(v) 18. LP ( 2)Cl 3 1.95588 -0.35490 73(v),72(v),68(v),70(v) 19. LP ( 3)Cl 3 1.95050 -0.35513 71(v),25(v),70(v),68(v) 20. LP ( 1)Cl 4 1.99100 -0.73662 71(v),72(v),26(v),27(v) 28(v) 21. LP ( 2)Cl 4 1.95587 -0.35489 73(v),71(v),68(v),69(v) 72(v) 22. LP ( 3)Cl 4 1.95050 -0.35511 72(v),24(v),69(v),68(v) 71(v) 23. RY*( 1) P 1 0.02080 0.78835 24. RY*( 2) P 1 0.01130 0.50038 25. RY*( 3) P 1 0.01130 0.50042 26. RY*( 4) P 1 0.00283 1.07392 27. RY*( 5) P 1 0.00283 1.07415 28. RY*( 6) P 1 0.00169 1.31310 29. RY*( 7) P 1 0.00068 1.43052 30. RY*( 8) P 1 0.00004 1.45881 31. RY*( 9) P 1 0.00000 13.32725 32. RY*( 10) P 1 0.00001 12.41209 33. RY*( 11) P 1 0.00001 0.97329 34. RY*( 12) P 1 0.00000 13.00116 35. RY*( 13) P 1 0.00000 13.32765 36. RY*( 14) P 1 0.00001 0.97278 37. RY*( 15) P 1 0.00000 156.23643 38. RY*( 1)Cl 2 0.00047 4.53459 39. RY*( 2)Cl 2 0.00010 0.79175 40. RY*( 3)Cl 2 0.00008 0.74740 41. RY*( 4)Cl 2 0.00002 4.27633 42. RY*( 1)Cl 3 0.00047 4.53533 43. RY*( 2)Cl 3 0.00010 0.79233 44. RY*( 3)Cl 3 0.00008 0.74726 45. RY*( 4)Cl 3 0.00002 4.27479 46. RY*( 1)Cl 4 0.00047 4.53516 47. RY*( 2)Cl 4 0.00010 0.79178 48. RY*( 3)Cl 4 0.00008 0.74736 49. RY*( 4)Cl 4 0.00002 4.27560 50. RY*( 1) N 5 0.00208 0.72100 51. RY*( 2) N 5 0.00208 0.72099 52. RY*( 3) N 5 0.00116 1.42963 53. RY*( 4) N 5 0.00075 1.55344 54. RY*( 5) N 5 0.00001 3.68954 55. RY*( 6) N 5 0.00001 3.68955 56. RY*( 7) N 5 0.00001 3.73015 57. RY*( 8) N 5 0.00000 35.23981 58. RY*( 9) N 5 0.00001 1.93892 59. RY*( 10) N 5 0.00000 2.22350 60. RY*( 11) N 5 0.00000 2.22345 61. RY*( 12) N 5 0.00001 1.93891 62. RY*( 13) N 5 0.00001 2.97918 63. RY*( 1) H 6 0.00158 2.07041 64. RY*( 2) H 6 0.00044 1.54351 65. RY*( 3) H 6 0.00043 1.54350 66. RY*( 4) H 6 0.00031 0.38666 67. RY*( 5) H 6 0.00004 2.63235 68. BD*( 1) P 1 -Cl 2 0.17403 0.16463 69(g),70(g),71(g),72(g) 26(g),38(g),73(g),41(g) 69. BD*( 1) P 1 -Cl 3 0.17404 0.16461 68(g),70(g),72(g),71(g) 27(g),42(g),73(g),45(g) 70. BD*( 1) P 1 -Cl 4 0.17403 0.16466 68(g),69(g),71(g),72(g) 26(g),46(g),27(g),73(g) 49(g) 71. BD*( 1) P 1 - N 5 0.23570 0.18297 68(g),70(g),69(g),25(g) 24(g),26(g),60(g),51(g) 72. BD*( 2) P 1 - N 5 0.23572 0.18302 69(g),70(g),68(g),24(g) 25(g),27(g),59(g),50(g) 73. BD*( 3) P 1 - N 5 0.09194 0.35035 74. BD*( 1) N 5 - H 6 0.00775 0.43587 ------------------------------- Total Lewis 72.84436 ( 98.4383%) Valence non-Lewis 1.09321 ( 1.4773%) Rydberg non-Lewis 0.06243 ( 0.0844%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1804. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Full mass-weighted force constant matrix: Low frequencies --- -356.6109 -356.3474 -13.0139 -10.7365 -0.0012 -0.0010 Low frequencies --- 0.0015 4.9390 169.0818 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 44.6831025 44.7119805 12.5466469 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 -- -356.6108 -356.3474 169.0817 Red. masses -- 1.4653 1.4668 19.7541 Frc consts -- 0.1098 0.1097 0.3327 IR Inten -- 94.6495 94.6389 1.7829 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.16 -0.02 0.00 2 17 0.00 0.01 -0.01 0.01 -0.02 0.02 0.41 0.22 0.04 3 17 -0.02 0.00 0.02 0.00 0.00 0.00 -0.24 0.18 -0.17 4 17 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.12 -0.36 0.13 5 7 0.18 0.00 0.00 0.00 0.18 0.00 -0.32 -0.05 0.00 6 1 -0.98 0.02 0.00 -0.02 -0.98 0.00 -0.61 -0.09 0.00 4 5 6 A A A Frequencies -- 169.3545 238.1066 309.1543 Red. masses -- 19.6300 26.2169 3.3921 Frc consts -- 0.3317 0.8757 0.1910 IR Inten -- 1.7937 4.5133 7.8089 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.16 0.00 0.00 0.00 -0.38 0.02 0.03 0.00 2 17 0.19 -0.21 -0.18 -0.14 0.37 0.17 -0.06 0.05 -0.06 3 17 0.15 0.42 0.05 0.39 -0.06 0.17 0.04 -0.05 -0.05 4 17 -0.38 0.07 0.12 -0.25 -0.31 0.17 0.07 0.08 0.11 5 7 0.04 -0.32 0.00 0.00 0.00 -0.38 -0.15 -0.22 0.00 6 1 0.08 -0.61 0.00 -0.01 0.00 -0.39 -0.53 -0.77 0.00 7 8 9 A A A Frequencies -- 309.2983 401.2618 491.2632 Red. masses -- 3.3950 21.1140 21.5360 Frc consts -- 0.1914 2.0030 3.0623 IR Inten -- 7.8244 39.7492 186.3269 Atom AN X Y Z X Y Z X Y Z 1 15 0.03 -0.02 0.00 0.00 0.00 0.44 0.49 0.50 0.00 2 17 0.01 -0.09 0.09 -0.10 0.25 -0.20 0.00 -0.13 0.05 3 17 0.10 0.00 -0.10 0.27 -0.04 -0.20 -0.17 -0.01 0.06 4 17 -0.03 0.04 0.01 -0.17 -0.21 -0.20 -0.19 -0.22 -0.11 5 7 -0.22 0.15 0.00 0.00 0.00 0.48 -0.16 -0.17 0.00 6 1 -0.77 0.53 0.00 0.00 0.00 0.49 -0.38 -0.40 0.00 10 11 12 A A A Frequencies -- 491.3046 1447.7470 3863.8876 Red. masses -- 21.5200 8.6952 1.0955 Frc consts -- 3.0605 10.7378 9.6360 IR Inten -- 186.3093 233.6046 422.4019 Atom AN X Y Z X Y Z X Y Z 1 15 0.50 -0.49 0.00 0.00 0.00 0.31 0.00 0.00 0.00 2 17 -0.11 0.24 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 3 17 -0.23 0.07 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 17 -0.02 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.17 0.16 0.00 0.00 0.00 -0.61 0.00 0.00 0.08 6 1 -0.40 0.38 0.00 0.00 0.00 -0.73 0.00 0.00 -1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 150.89122 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 996.07759 996.598951330.09739 X 1.00000 -0.00001 0.00005 Y 0.00001 1.00000 -0.00003 Z -0.00005 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08695 0.08691 0.06512 Rotational constants (GHZ): 1.81185 1.81090 1.35685 2 imaginary frequencies ignored. Zero-point vibrational energy 47195.4 (Joules/Mol) 11.27998 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 243.27 243.66 342.58 444.80 445.01 (Kelvin) 577.33 706.82 706.88 2082.98 5559.27 Zero-point correction= 0.017976 (Hartree/Particle) Thermal correction to Energy= 0.024126 Thermal correction to Enthalpy= 0.025070 Thermal correction to Gibbs Free Energy= -0.013599 Sum of electronic and zero-point Energies= -441.583934 Sum of electronic and thermal Energies= -441.577784 Sum of electronic and thermal Enthalpies= -441.576840 Sum of electronic and thermal Free Energies= -441.615509 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 15.139 18.913 81.386 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.944 Rotational 0.889 2.981 28.670 Vibrational 13.362 12.951 11.772 Vibration 1 0.625 1.881 2.446 Vibration 2 0.625 1.880 2.443 Vibration 3 0.656 1.782 1.817 Vibration 4 0.699 1.656 1.367 Vibration 5 0.699 1.656 1.366 Vibration 6 0.767 1.467 0.958 Vibration 7 0.847 1.269 0.680 Vibration 8 0.847 1.269 0.680 Q Log10(Q) Ln(Q) Total Bot 0.179897D+07 6.255023 14.402722 Total V=0 0.333653D+15 14.523295 33.441122 Vib (Bot) 0.600312D-07 -7.221623 -16.628402 Vib (Bot) 1 0.119224D+01 0.076364 0.175836 Vib (Bot) 2 0.119022D+01 0.075626 0.174135 Vib (Bot) 3 0.824208D+00 -0.083963 -0.193332 Vib (Bot) 4 0.611946D+00 -0.213287 -0.491112 Vib (Bot) 5 0.611610D+00 -0.213526 -0.491661 Vib (Bot) 6 0.443779D+00 -0.352833 -0.812428 Vib (Bot) 7 0.337137D+00 -0.472193 -1.087265 Vib (Bot) 8 0.337097D+00 -0.472246 -1.087386 Vib (V=0) 0.111339D+02 1.046649 2.409998 Vib (V=0) 1 0.179284D+01 0.253542 0.583802 Vib (V=0) 2 0.179097D+01 0.253089 0.582760 Vib (V=0) 3 0.146401D+01 0.165545 0.381181 Vib (V=0) 4 0.129024D+01 0.110670 0.254827 Vib (V=0) 5 0.128998D+01 0.110583 0.254626 Vib (V=0) 6 0.116854D+01 0.067642 0.155751 Vib (V=0) 7 0.110304D+01 0.042593 0.098073 Vib (V=0) 8 0.110302D+01 0.042584 0.098053 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.728536D+08 7.862451 18.103963 Rotational 0.411334D+06 5.614195 12.927161 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000006808 0.000015290 -0.000782303 2 17 0.000015492 0.000015133 0.000126850 3 17 -0.000016891 0.000008745 0.000129806 4 17 0.000020583 -0.000014613 0.000126466 5 7 -0.000025432 -0.000022223 0.000252775 6 1 -0.000000560 -0.000002333 0.000146406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782303 RMS 0.000204009 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 P 0.000007( 1) 0.000015( 7) -0.000782( 13) 2 Cl 0.000015( 2) 0.000015( 8) 0.000127( 14) 3 Cl -0.000017( 3) 0.000009( 9) 0.000130( 15) 4 Cl 0.000021( 4) -0.000015( 10) 0.000126( 16) 5 N -0.000025( 5) -0.000022( 11) 0.000253( 17) 6 H -0.000001( 6) -0.000002( 12) 0.000146( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000782303 RMS 0.000204009 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 -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.20142 Y1 -0.00003 0.20144 Z1 0.00042 -0.00015 0.92319 X2 -0.02977 0.02190 -0.01276 0.02921 Y2 0.02191 -0.07981 0.03380 -0.02903 0.09561 Z2 -0.01184 0.03135 -0.04493 0.01444 -0.03831 X3 -0.08621 0.01070 0.03562 -0.00773 0.00609 Y3 0.01074 -0.02338 -0.00587 0.01239 -0.00419 Z3 0.03303 -0.00542 -0.04503 -0.00215 0.00116 X4 -0.04833 -0.03260 -0.02296 0.00295 0.00012 Y4 -0.03264 -0.06121 -0.02788 -0.00619 -0.01492 Z4 -0.02132 -0.02588 -0.04493 0.00086 0.00231 X5 -0.02910 0.00003 -0.00032 0.00441 -0.00068 Y5 0.00002 -0.02904 0.00014 -0.00067 0.00602 Z5 -0.00030 0.00011 -0.79283 -0.00109 0.00290 X6 -0.00800 0.00000 0.00001 0.00093 0.00160 Y6 0.00000 -0.00800 -0.00003 0.00160 -0.00272 Z6 0.00001 0.00000 0.00453 0.00070 -0.00186 Z2 X3 Y3 Z3 X4 Z2 0.04034 X3 0.00156 0.10396 Y3 -0.00187 -0.01415 0.02084 Z3 0.00486 -0.04037 0.00663 0.04039 X4 0.00007 -0.01303 -0.00942 -0.00244 0.05386 Y4 -0.00246 -0.00308 0.00110 -0.00040 0.04325 Z4 0.00491 0.00209 0.00128 0.00495 0.02599 X5 -0.00221 0.00620 -0.00034 0.00625 0.00498 Y5 0.00592 -0.00034 0.00422 -0.00103 0.00103 Z5 -0.00711 0.00305 -0.00050 -0.00709 -0.00192 X6 -0.00202 -0.00320 0.00078 0.00567 -0.00042 Y6 0.00538 0.00078 0.00140 -0.00094 -0.00238 Z6 0.00193 -0.00195 0.00032 0.00193 0.00126 Y4 Z4 X5 Y5 Z5 Y4 0.07097 Z4 0.03159 0.04040 X5 0.00103 -0.00397 0.00071 Y5 0.00542 -0.00486 -0.00003 0.00060 Z5 -0.00237 -0.00726 0.00050 -0.00038 1.34999 X6 -0.00238 -0.00365 0.01280 0.00000 -0.00025 Y6 -0.00136 -0.00444 0.00000 0.01279 0.00024 Z6 0.00153 0.00193 -0.00025 0.00020 -0.53570 X6 Y6 Z6 X6 -0.00212 Y6 0.00000 -0.00211 Z6 0.00024 -0.00020 0.52538 Eigenvalues --- -0.01309 -0.01307 0.02732 0.02739 0.05678 Eigenvalues --- 0.05940 0.05957 0.15349 0.27880 0.27883 Eigenvalues --- 0.62188 2.07885 Eigenvalue 1 out of range, new value = 0.013094 Eigenvector: 1 X1 -0.00982 Y1 -0.02407 Z1 0.00012 X2 -0.01446 Y2 -0.05383 Z2 0.03520 X3 -0.02122 Y3 -0.04365 Z3 0.01056 X4 -0.02652 Y4 -0.05439 Z4 -0.04610 X5 0.19769 Y5 0.48276 Z5 0.00018 X6 -0.32046 Y6 -0.78224 Z6 -0.00006 Eigenvalue 2 out of range, new value = 0.013070 Eigenvector: 1 X1 0.02380 Y1 -0.00974 Z1 -0.00015 X2 0.04719 Y2 -0.02704 Z2 0.03235 X3 0.05777 Y3 -0.02025 Z3 -0.04603 X4 0.04637 Y4 -0.01470 Z4 0.01408 X5 -0.48204 Y5 0.19744 Z5 0.00008 X6 0.78278 Y6 -0.32065 Z6 -0.00069 Angle between quadratic step and forces= 64.67 degrees. Linear search not attempted -- first point. TrRot= -0.000024 -0.000040 -0.000037 0.000000 -0.000027 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00057 0.00001 0.00000 0.00002 -0.00002 0.00054 Y1 -0.00031 0.00002 0.00000 0.00017 0.00013 -0.00018 Z1 0.92375 -0.00078 0.00000 -0.00184 -0.00188 0.92187 X2 -1.25316 0.00002 0.00000 0.00020 0.00020 -1.25296 Y2 3.33275 0.00002 0.00000 0.00132 0.00128 3.33403 Z2 -0.88737 0.00013 0.00000 0.00140 0.00133 -0.88604 X3 3.51310 -0.00002 0.00000 0.00069 0.00069 3.51379 Y3 -0.58161 0.00001 0.00000 0.00000 -0.00004 -0.58165 Z3 -0.88910 0.00013 0.00000 0.00098 0.00104 -0.88806 X4 -2.26130 0.00002 0.00000 -0.00021 -0.00021 -2.26151 Y4 -2.75052 -0.00001 0.00000 -0.00110 -0.00114 -2.75166 Z4 -0.88781 0.00013 0.00000 0.00197 0.00188 -0.88594 X5 0.00170 -0.00003 0.00000 -0.00093 -0.00105 0.00065 Y5 -0.00064 -0.00002 0.00000 -0.00066 -0.00070 -0.00134 Z5 3.69468 0.00025 0.00000 -0.00128 -0.00132 3.69336 X6 0.00255 0.00000 0.00000 0.00057 0.00040 0.00295 Y6 -0.00137 0.00000 0.00000 0.00052 0.00047 -0.00090 Z6 5.57388 0.00015 0.00000 -0.00102 -0.00105 5.57283 Item Value Threshold Converged? Maximum Force 0.000782 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.001877 0.001800 NO RMS Displacement 0.001007 0.001200 YES Predicted change in Energy=-8.183852D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|Gen|Cl3H1N1P1|PCUSER|11-Mar-2011|0||# freq b3 lyp/gen pop=nbo geom=connectivity pseudo=cards gfinput||PCl3NH frequen cy||0,1|P,0.000299,-0.000164,0.488825|Cl,-0.663143,1.763616,-0.469576| Cl,1.859055,-0.307777,-0.470491|Cl,-1.196626,-1.455512,-0.46981|N,0.00 0899,-0.000337,1.955139|H,0.00135,-0.000726,2.949569||Version=IA32W-G0 3RevE.01|State=1-A|HF=-441.6019102|RMSD=4.065e-009|RMSF=2.040e-004|Zer oPoint=0.0179758|Thermal=0.0241259|Dipole=0.0005546,-0.0004391,0.76303 39|DipoleDeriv=2.1951562,0.0000112,0.0002781,0.0000963,2.1947035,-0.00 0172,0.0002542,-0.0002456,2.4342139,-0.3498376,0.2129516,-0.0887493,0. 2126252,-0.8358231,0.2357382,-0.117988,0.3138786,-0.4020077,-0.8982286 ,0.104149,0.2489653,0.103973,-0.2869397,-0.0411627,0.3310133,-0.054841 8,-0.4024275,-0.5303614,-0.3171131,-0.1601923,-0.3166997,-0.6552738,-0 .1945777,-0.2129488,-0.2590154,-0.4020076,-0.6757554,-0.0000175,-0.000 4035,-0.0000122,-0.6756929,0.0002408,-0.0004528,0.0002728,-1.7641202,0 .2590268,0.0000188,0.0001017,0.0000174,0.259026,-0.0000666,0.000122,-0 .0000487,0.5363491|Polar=51.2034109,-0.0000272,51.1736311,0.002564,-0. 0009697,46.5704407|PG=C01 [X(Cl3H1N1P1)]|NImag=2||0.20141984,-0.000026 12,0.20144342,0.00042114,-0.00015258,0.92318897,-0.02977387,0.02190411 ,-0.01276387,0.02920704,0.02190679,-0.07980571,0.03379634,-0.02903302, 0.09561013,-0.01183651,0.03134675,-0.04493185,0.01444390,-0.03830587,0 .04033811,-0.08621477,0.01069624,0.03561880,-0.00772718,0.00608625,0.0 0156079,0.10396253,0.01074118,-0.02337949,-0.00586693,0.01238830,-0.00 418540,-0.00187351,-0.01415417,0.02084037,0.03303020,-0.00542051,-0.04 503415,-0.00214649,0.00115879,0.00486165,-0.04036802,0.00663192,0.0403 8725,-0.04833131,-0.03260047,-0.02296391,0.00295030,0.00012407,0.00006 839,-0.01302817,-0.00941913,-0.00243882,0.05385649,-0.03263887,-0.0612 1426,-0.02788198,-0.00618847,-0.01491709,-0.00246444,-0.00307593,0.001 09869,-0.00040445,0.04325048,0.07097306,-0.02132261,-0.02588191,-0.044 93055,0.00085874,0.00230771,0.00491191,0.00209236,0.00128332,0.0049498 7,0.02599488,0.03158953,0.04039563,-0.02910059,0.00002593,-0.00032267, 0.00440982,-0.00068490,-0.00221455,0.00620296,-0.00033943,0.00625471,0 .00497545,0.00103480,-0.00397281,0.00071034,0.00001662,-0.02904429,0.0 0013688,-0.00067336,0.00601854,0.00591898,-0.00033686,0.00422089,-0.00 102598,0.00103005,0.00542257,-0.00485617,-0.00003361,0.00059512,-0.000 29750,0.00010743,-0.79282527,-0.00108945,0.00289862,-0.00711224,0.0030 4880,-0.00049862,-0.00709197,-0.00191808,-0.00236705,-0.00725562,0.000 50354,-0.00037777,1.34998836,-0.00799929,0.00000032,0.00001050,0.00093 389,0.00160081,-0.00202203,-0.00319536,0.00078325,0.00566842,-0.000422 76,-0.00238201,-0.00365056,0.01280202,-0.00000284,-0.00024730,-0.00211 850,0.00000041,-0.00799968,-0.00003173,0.00160244,-0.00272047,0.005378 08,0.00078447,0.00140495,-0.00093976,-0.00238499,-0.00136298,-0.004442 50,-0.00000280,0.01278717,0.00023740,0.00000048,-0.00210899,0.00000528 ,0.00000081,0.00453286,0.00069717,-0.00185559,0.00193242,-0.00195274,0 .00032382,0.00192735,0.00125753,0.00152840,0.00192876,-0.00024822,0.00 020406,-0.53570325,0.00024097,-0.00020149,0.52538186||-0.00000681,-0.0 0001529,0.00078230,-0.00001549,-0.00001513,-0.00012685,0.00001689,-0.0 0000875,-0.00012981,-0.00002058,0.00001461,-0.00012647,0.00002543,0.00 002222,-0.00025277,0.00000056,0.00000233,-0.00014641|||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 11 15:37:39 2011.