Entering Link 1 = C:\G03W\l1.exe PID= 596. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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. 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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\chavas_PCL3NHbe ntOPT_freq.chk ------------------------------------------------------- # freq b3lyp/gen geom=connectivity gfinput pseudo=cards ------------------------------------------------------- 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; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- PCl3NH bent frequency --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 0.0525 -0.00013 0.47079 Cl 1.84022 -0.00503 -0.57252 Cl -1.00824 -1.6246 -0.40367 Cl -0.99914 1.63002 -0.40374 N 0.3472 -0.0007 1.96128 H -0.37603 0.00022 2.66818 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 0.052496 -0.000134 0.470786 2 17 0 1.840221 -0.005029 -0.572524 3 17 0 -1.008242 -1.624601 -0.403674 4 17 0 -0.999142 1.630024 -0.403738 5 7 0 0.347195 -0.000699 1.961279 6 1 0 -0.376028 0.000218 2.668183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 Cl 2.069899 0.000000 3 Cl 2.128083 3.281046 0.000000 4 Cl 2.127945 3.280834 3.254638 0.000000 5 N 1.519348 2.940970 3.172896 3.172568 0.000000 6 H 2.238791 3.926063 3.532143 3.532879 1.011319 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 0.052496 -0.000134 0.470786 2 17 0 1.840221 -0.005030 -0.572524 3 17 0 -1.008243 -1.624601 -0.403674 4 17 0 -0.999141 1.630024 -0.403738 5 7 0 0.347195 -0.000699 1.961279 6 1 0 -0.376028 0.000218 2.668183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8318585 1.7954749 1.3440794 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 0.099203 -0.000254 0.889656 No pseudopotential on this center. 2 17 7 3.477514 -0.009506 -1.081914 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 -1.905303 -3.070050 -0.762834 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 -1.888103 3.080300 -0.762955 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 0.656103 -0.001322 3.706280 No pseudopotential on this center. 6 1 -0.710590 0.000412 5.042135 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 174.8197410054 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= 1599. 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) = -441.607621442 A.U. after 15 cycles Convg = 0.4459D-08 -V/T = 2.0695 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= 1599. 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. 18 vectors were produced by pass 5. 4 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.74D-15 Conv= 1.00D-12. Inverted reduced A of dimension 115 with in-core refinement. Isotropic polarizability for W= 0.000000 51.78 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 -- -77.24501 -14.33338 -6.72986 -4.89256 -4.89115 Alpha occ. eigenvalues -- -4.88866 -0.95619 -0.87497 -0.86373 -0.85334 Alpha occ. eigenvalues -- -0.63148 -0.53028 -0.48149 -0.48027 -0.38913 Alpha occ. eigenvalues -- -0.38420 -0.38407 -0.36559 -0.35973 -0.34678 Alpha occ. eigenvalues -- -0.33150 -0.31355 Alpha virt. eigenvalues -- -0.12534 -0.03625 -0.01317 0.02731 0.09604 Alpha virt. eigenvalues -- 0.13849 0.14678 0.21373 0.31904 0.40864 Alpha virt. eigenvalues -- 0.49962 0.52559 0.59340 0.61237 0.62141 Alpha virt. eigenvalues -- 0.63568 0.64933 0.67768 0.67967 0.70638 Alpha virt. eigenvalues -- 0.72611 0.74619 0.77160 0.78965 0.82653 Alpha virt. eigenvalues -- 0.83991 0.98538 1.03136 1.29989 1.39415 Alpha virt. eigenvalues -- 1.40558 1.42075 1.51252 1.82318 2.09028 Alpha virt. eigenvalues -- 2.18364 2.33756 2.43873 2.66766 2.92290 Alpha virt. eigenvalues -- 3.69390 3.86238 4.44663 6.58986 7.60100 Alpha virt. eigenvalues -- 7.65909 9.70876 13.65472 13.68062 13.87278 Alpha virt. eigenvalues -- 35.39119 162.78251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 13.326296 0.253243 0.200354 0.200375 0.534069 -0.044195 2 Cl 0.253243 6.924682 -0.039965 -0.040003 -0.051811 -0.000610 3 Cl 0.200354 -0.039965 7.025739 -0.043637 -0.036237 -0.002312 4 Cl 0.200375 -0.040003 -0.043637 7.025694 -0.036272 -0.002313 5 N 0.534069 -0.051811 -0.036237 -0.036272 6.756068 0.375820 6 H -0.044195 -0.000610 -0.002312 -0.002313 0.375820 0.408506 Mulliken atomic charges: 1 1 P 0.529857 2 Cl -0.045536 3 Cl -0.103942 4 Cl -0.103846 5 N -0.541637 6 H 0.265103 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.529857 2 Cl -0.045536 3 Cl -0.103942 4 Cl -0.103846 5 N -0.276534 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 P 2.158708 2 Cl -0.421623 3 Cl -0.566401 4 Cl -0.566407 5 N -0.905324 6 H 0.301047 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 P 2.158708 2 Cl -0.421623 3 Cl -0.566401 4 Cl -0.566407 5 N -0.604278 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 544.8954 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9187 Y= 0.0010 Z= 0.8827 Tot= 1.2740 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3592 YY= -57.4233 ZZ= -53.0343 XY= -0.0028 XZ= -4.3390 YZ= 0.0064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7536 YY= -1.8177 ZZ= 2.5713 XY= -0.0028 XZ= -4.3390 YZ= 0.0064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0194 YYY= -0.0037 ZZZ= 3.6153 XYY= 0.5372 XXY= 0.0032 XXZ= -3.8886 XZZ= -10.0075 YZZ= 0.0127 YYZ= -3.4952 XYZ= 0.0028 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.5061 YYYY= -438.0169 ZZZZ= -240.6189 XXXY= -0.0104 XXXZ= -10.5223 YYYX= -0.0123 YYYZ= -0.0175 ZZZX= -28.6764 ZZZY= 0.0373 XXYY= -146.6878 XXZZ= -121.2553 YYZZ= -121.9710 XXYZ= 0.0353 YYXZ= 1.5303 ZZXY= -0.0037 N-N= 1.748197410054D+02 E-N=-1.380057008508D+03 KE= 4.129127970656D+02 Exact polarizability: 53.208 0.004 53.472 3.304 -0.004 48.669 Approx polarizability: 83.522 0.007 82.844 13.019 -0.018 82.012 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 561 NPrTT= 1822 LenC2= 562 LenP2D= 1802. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Full mass-weighted force constant matrix: Low frequencies --- -8.3034 -1.6235 -0.0026 -0.0024 -0.0010 6.3492 Low frequencies --- 148.7668 172.4855 236.6775 Diagonal vibrational polarizability: 19.8675105 55.6635418 25.6069697 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 -- 148.7658 172.4855 236.6773 Red. masses -- 9.2556 27.6260 23.2854 Frc consts -- 0.1207 0.4843 0.7685 IR Inten -- 6.5534 0.7461 6.6755 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.10 0.00 0.20 0.00 -0.03 0.00 0.00 0.37 2 17 0.00 0.31 0.00 0.35 0.00 0.19 -0.38 0.00 -0.13 3 17 -0.20 -0.05 0.13 -0.34 0.38 -0.07 0.17 0.32 -0.18 4 17 0.20 -0.05 -0.13 -0.34 -0.38 -0.07 0.17 -0.32 -0.18 5 7 0.00 -0.24 0.00 0.37 0.00 -0.04 0.10 0.00 0.35 6 1 0.00 -0.85 0.00 0.35 0.00 -0.06 0.20 0.00 0.45 4 5 6 A A A Frequencies -- 268.8232 306.7301 386.5022 Red. masses -- 10.3898 6.8094 1.2171 Frc consts -- 0.4424 0.3775 0.1071 IR Inten -- 0.0053 13.8848 145.7147 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.10 0.00 -0.07 0.00 0.04 0.00 -0.01 0.00 2 17 0.00 -0.10 0.00 -0.10 0.00 0.16 0.00 -0.02 0.00 3 17 0.16 0.13 0.16 -0.02 -0.12 -0.09 0.01 0.01 -0.01 4 17 -0.16 0.13 -0.16 -0.02 0.12 -0.09 -0.01 0.01 0.01 5 7 0.00 -0.57 0.00 0.47 0.00 -0.05 0.00 0.11 0.00 6 1 0.00 -0.72 0.00 0.78 0.00 0.28 0.00 -0.99 0.00 7 8 9 A A A Frequencies -- 405.6012 475.9199 500.5076 Red. masses -- 21.6903 18.9648 5.4924 Frc consts -- 2.1024 2.5308 0.8106 IR Inten -- 39.7945 180.4722 124.7073 Atom AN X Y Z X Y Z X Y Z 1 15 0.15 0.00 0.41 0.00 0.66 0.00 0.31 0.00 -0.06 2 17 0.25 0.00 -0.25 0.00 -0.05 0.00 -0.18 0.00 0.08 3 17 -0.17 -0.22 -0.17 -0.11 -0.22 -0.09 -0.04 -0.04 -0.02 4 17 -0.17 0.23 -0.17 0.11 -0.22 0.09 -0.04 0.04 -0.02 5 7 -0.09 0.00 0.51 0.00 -0.19 0.00 -0.01 0.00 0.06 6 1 -0.25 0.01 0.37 0.00 -0.63 0.00 -0.70 0.00 -0.61 10 11 12 A A A Frequencies -- 685.8931 1253.6150 3624.1750 Red. masses -- 1.5284 6.3353 1.0797 Frc consts -- 0.4237 5.8661 8.3551 IR Inten -- 266.6162 130.7358 109.5999 Atom AN X Y Z X Y Z X Y Z 1 15 -0.08 0.00 0.00 0.02 0.00 0.27 0.00 0.00 0.00 2 17 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 4 17 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 5 7 0.13 0.00 0.08 -0.03 0.00 -0.49 0.05 0.00 -0.06 6 1 -0.70 0.00 -0.70 -0.25 0.00 -0.79 -0.69 0.00 0.72 ------------------- - 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 -- 985.196831005.160941342.73409 X 0.99997 -0.00003 -0.00791 Y 0.00003 1.00000 0.00000 Z 0.00791 0.00000 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08792 0.08617 0.06451 Rotational constants (GHZ): 1.83186 1.79547 1.34408 Zero-point vibrational energy 50636.1 (Joules/Mol) 12.10232 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 214.04 248.17 340.53 386.78 441.32 (Kelvin) 556.09 583.57 684.74 720.12 986.85 1803.67 5214.37 Zero-point correction= 0.019286 (Hartree/Particle) Thermal correction to Energy= 0.025972 Thermal correction to Enthalpy= 0.026916 Thermal correction to Gibbs Free Energy= -0.012624 Sum of electronic and zero-point Energies= -441.588335 Sum of electronic and thermal Energies= -441.581649 Sum of electronic and thermal Enthalpies= -441.580705 Sum of electronic and thermal Free Energies= -441.620245 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 16.298 21.456 83.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.944 Rotational 0.889 2.981 28.677 Vibrational 14.520 15.495 13.598 Vibration 1 0.618 1.904 2.688 Vibration 2 0.626 1.876 2.408 Vibration 3 0.656 1.785 1.828 Vibration 4 0.673 1.730 1.604 Vibration 5 0.697 1.661 1.380 Vibration 6 0.755 1.499 1.014 Vibration 7 0.771 1.458 0.942 Vibration 8 0.833 1.303 0.721 Vibration 9 0.856 1.249 0.657 Q Log10(Q) Ln(Q) Total Bot 0.640385D+06 5.806441 13.369825 Total V=0 0.475875D+15 14.677493 33.796177 Vib (Bot) 0.212946D-07 -7.671731 -17.664813 Vib (Bot) 1 0.136349D+01 0.134653 0.310049 Vib (Bot) 2 0.116741D+01 0.067224 0.154789 Vib (Bot) 3 0.829720D+00 -0.081068 -0.186667 Vib (Bot) 4 0.719347D+00 -0.143061 -0.329411 Vib (Bot) 5 0.617645D+00 -0.209261 -0.481841 Vib (Bot) 6 0.465662D+00 -0.331930 -0.764296 Vib (Bot) 7 0.437628D+00 -0.358894 -0.826385 Vib (Bot) 8 0.352645D+00 -0.452662 -1.042294 Vib (Bot) 9 0.328225D+00 -0.483828 -1.114056 Vib (V=0) 0.158242D+02 1.199321 2.761539 Vib (V=0) 1 0.195228D+01 0.290542 0.668997 Vib (V=0) 2 0.176998D+01 0.247968 0.570968 Vib (V=0) 3 0.146873D+01 0.166942 0.384397 Vib (V=0) 4 0.137605D+01 0.138634 0.319216 Vib (V=0) 5 0.129466D+01 0.112156 0.258248 Vib (V=0) 6 0.118326D+01 0.073079 0.168271 Vib (V=0) 7 0.116447D+01 0.066128 0.152265 Vib (V=0) 8 0.111185D+01 0.046046 0.106024 Vib (V=0) 9 0.109811D+01 0.040645 0.093587 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.728536D+08 7.862451 18.103963 Rotational 0.412782D+06 5.615721 12.930675 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 0.000041226 -0.000012392 -0.000034362 2 17 -0.000046909 0.000002705 0.000002622 3 17 -0.000000265 -0.000015115 0.000012717 4 17 -0.000017565 0.000037449 -0.000008064 5 7 0.000025332 -0.000021732 0.000004811 6 1 -0.000001819 0.000009085 0.000022276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046909 RMS 0.000022527 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 P 0.000041( 1) -0.000012( 7) -0.000034( 13) 2 Cl -0.000047( 2) 0.000003( 8) 0.000003( 14) 3 Cl 0.000000( 3) -0.000015( 9) 0.000013( 15) 4 Cl -0.000018( 4) 0.000037( 10) -0.000008( 16) 5 N 0.000025( 5) -0.000022( 11) 0.000005( 17) 6 H -0.000002( 6) 0.000009( 12) 0.000022( 18) ------------------------------------------------------------------------ Internal Forces: Max 0.000046909 RMS 0.000022527 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 0.24539 Y1 -0.00015 0.19045 Z1 0.04865 -0.00014 0.70343 X2 -0.10317 0.00023 0.04569 0.12234 Y2 0.00021 -0.02151 -0.00011 -0.00029 0.01874 Z2 0.04271 -0.00012 -0.04410 -0.05743 0.00016 X3 -0.04086 -0.02877 -0.01935 -0.01035 -0.01016 Y3 -0.02957 -0.06573 -0.03047 -0.00428 -0.00070 Z3 -0.01731 -0.02425 -0.04627 0.00366 0.00272 X4 -0.04055 0.02865 -0.01919 -0.01029 0.01022 Y4 0.02945 -0.06609 0.03060 0.00433 -0.00078 Z4 -0.01719 0.02437 -0.04627 0.00364 -0.00274 X5 -0.05469 0.00005 -0.01699 0.00158 0.00000 Y5 0.00006 -0.03236 0.00006 -0.00002 -0.00010 Z5 -0.07367 0.00017 -0.53409 0.00682 -0.00003 X6 -0.00612 0.00000 -0.03881 -0.00010 0.00001 Y6 -0.00001 -0.00476 0.00006 0.00002 0.00434 Z6 0.01681 -0.00003 -0.03270 -0.00237 0.00001 Z2 X3 Y3 Z3 X4 Z2 0.05797 X3 -0.00110 0.04301 Y3 -0.00064 0.03935 0.08049 Z3 0.00380 0.02081 0.02998 0.03393 X4 -0.00109 0.00408 -0.00308 0.00093 0.04260 Y4 0.00065 0.00296 -0.01641 0.00188 -0.03916 Z4 0.00381 0.00092 -0.00189 0.00579 0.02065 X5 0.01500 0.00546 -0.00208 -0.00688 0.00550 Y5 -0.00001 -0.00217 0.00220 -0.01071 0.00214 Z5 -0.02259 -0.00097 0.00158 0.00110 -0.00099 X6 0.00192 -0.00133 -0.00035 -0.00120 -0.00133 Y6 -0.00002 -0.00121 0.00014 0.00037 0.00123 Z6 0.00111 -0.00030 0.00143 0.00165 -0.00031 Y4 Z4 X5 Y5 Z5 Y4 0.08096 Z4 -0.03013 0.03395 X5 0.00205 -0.00681 0.26537 Y5 0.00218 0.01074 -0.00028 0.03298 Z5 -0.00158 0.00109 -0.19442 0.00019 0.77907 X6 0.00036 -0.00121 -0.22321 0.00026 0.26322 Y6 0.00013 -0.00036 0.00026 -0.00490 -0.00034 Z6 -0.00143 0.00164 0.21010 -0.00027 -0.22459 X6 Y6 Z6 X6 0.23209 Y6 -0.00029 0.00504 Z6 -0.22392 0.00029 0.25290 Eigenvalues --- 0.00573 0.01673 0.03474 0.03654 0.06198 Eigenvalues --- 0.06634 0.09142 0.16525 0.26140 0.33448 Eigenvalues --- 0.65523 1.38482 Angle between quadratic step and forces= 67.07 degrees. Linear search not attempted -- first point. TrRot= -0.000008 -0.000144 -0.000031 0.000007 -0.000009 0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.09920 0.00004 0.00000 -0.00002 -0.00004 0.09916 Y1 -0.00025 -0.00001 0.00000 -0.00005 -0.00019 -0.00045 Z1 0.88966 -0.00003 0.00000 -0.00003 -0.00006 0.88960 X2 3.47751 -0.00005 0.00000 -0.00030 -0.00030 3.47721 Y2 -0.00950 0.00000 0.00000 -0.00002 -0.00012 -0.00962 Z2 -1.08191 0.00000 0.00000 0.00002 0.00003 -1.08189 X3 -1.90530 0.00000 0.00000 0.00033 0.00038 -1.90493 Y3 -3.07005 -0.00002 0.00000 -0.00029 -0.00047 -3.07052 Z3 -0.76283 0.00001 0.00000 -0.00012 -0.00017 -0.76300 X4 -1.88810 -0.00002 0.00000 0.00000 -0.00005 -1.88815 Y4 3.08030 0.00004 0.00000 0.00041 0.00024 3.08054 Z4 -0.76295 -0.00001 0.00000 0.00004 -0.00001 -0.76297 X5 0.65610 0.00003 0.00000 -0.00006 -0.00010 0.65600 Y5 -0.00132 -0.00002 0.00000 -0.00054 -0.00067 -0.00199 Z5 3.70628 0.00000 0.00000 0.00000 -0.00002 3.70626 X6 -0.71059 0.00000 0.00000 0.00017 0.00011 -0.71048 Y6 0.00041 0.00001 0.00000 0.00136 0.00121 0.00162 Z6 5.04214 0.00002 0.00000 0.00028 0.00024 5.04237 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001206 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-2.881267D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|Gen|Cl3H1N1P1|PCUSER|11-Mar-2011|0||# freq b3 lyp/gen geom=connectivity gfinput pseudo=cards||PCl3NH bent frequency| |0,1|P,0.052496,-0.000134,0.470786|Cl,1.840221,-0.005029,-0.572524|Cl, -1.008242,-1.624601,-0.403674|Cl,-0.999142,1.630024,-0.403738|N,0.3471 95,-0.000699,1.961279|H,-0.376028,0.000218,2.668183||Version=IA32W-G03 RevE.01|State=1-A|HF=-441.6076214|RMSD=4.459e-009|RMSF=2.253e-005|Zero Point=0.0192863|Thermal=0.0259722|Dipole=-0.3614606,0.0003956,0.347270 9|DipoleDeriv=2.1280867,0.0002565,0.164819,0.0003034,2.209608,-0.00060 14,-0.0770506,-0.0000985,2.1384283,-0.7347147,0.0015355,0.2047571,0.00 13835,-0.2187569,-0.0004472,0.2794325,-0.0008493,-0.3113959,-0.4659075 ,-0.3433194,-0.1597371,-0.3094305,-0.7852429,-0.2607576,-0.1672452,-0. 3130518,-0.4480526,-0.4624138,0.3414518,-0.1581739,0.3077163,-0.788834 9,0.2616727,-0.1656314,0.3140908,-0.4479712,-0.6596184,-0.0001514,-0.0 981319,-0.0002943,-0.7291477,0.0002195,0.0606031,0.0000047,-1.3272064, 0.1945677,0.000227,0.0464668,0.0003215,0.3123744,-0.0000859,0.0698917, -0.0000959,0.3961978|Polar=53.2079704,0.0039444,53.4715106,3.3039302,- 0.0044893,48.6688535|PG=C01 [X(Cl3H1N1P1)]|NImag=0||0.24538964,-0.0001 4890,0.19044610,0.04864599,-0.00014379,0.70343365,-0.10317150,0.000225 26,0.04568865,0.12233844,0.00021443,-0.02151482,-0.00011428,-0.0002850 2,0.01874242,0.04270744,-0.00012407,-0.04410269,-0.05743284,0.00015560 ,0.05796733,-0.04085751,-0.02877141,-0.01935439,-0.01035344,-0.0101588 8,-0.00109939,0.04300535,-0.02956655,-0.06572959,-0.03046810,-0.004277 29,-0.00069674,-0.00064440,0.03934885,0.08049195,-0.01731022,-0.024246 73,-0.04626865,0.00365635,0.00271653,0.00380125,0.02080870,0.02998414, 0.03392756,-0.04054825,0.02864714,-0.01918607,-0.01029317,0.01022363,- 0.00109131,0.00408122,-0.00308299,0.00092924,0.04259587,0.02945391,-0. 06608712,0.03060041,0.00433330,-0.00077590,0.00065030,0.00295961,-0.01 640864,0.00188308,-0.03915589,0.08095668,-0.01719078,0.02436867,-0.046 27407,0.00363833,-0.00273777,0.00380710,0.00092132,-0.00188713,0.00579 017,0.02065498,-0.03012666,0.03394529,-0.05469488,0.00004595,-0.016985 51,0.00157786,-0.00000442,0.01499859,0.00545788,-0.00207691,-0.0068812 0,0.00549553,0.00205261,-0.00681248,0.26536999,0.00005817,-0.03235622, 0.00006491,-0.00001887,-0.00009665,-0.00001409,-0.00216850,0.00219853, -0.01070862,0.00214153,0.00218130,0.01073984,-0.00027667,0.03297759,-0 .07366583,0.00017358,-0.53408843,0.00682167,-0.00002888,-0.02258569,-0 .00097162,0.00158498,0.00110458,-0.00099218,-0.00158055,0.00109492,-0. 19441569,0.00019074,0.77906853,-0.00611750,0.00000196,-0.03880868,-0.0 0009820,0.00001027,0.00191750,-0.00133350,-0.00034511,-0.00120287,-0.0 0133120,0.00035647,-0.00121136,-0.22320637,0.00026434,0.26322365,0.232 08677,-0.00001106,-0.00475834,0.00006084,0.00002261,0.00434170,-0.0000 2333,-0.00120965,0.00014451,0.00037161,0.00122659,0.00013368,-0.000356 95,0.00025944,-0.00490455,-0.00033987,-0.00028793,0.00504301,0.0168134 0,-0.00002765,-0.03269981,-0.00237216,0.00000880,0.00111270,-0.0003046 1,0.00143049,0.00164509,-0.00031466,-0.00142658,0.00163659,0.21009629, -0.00027278,-0.22459390,-0.22391825,0.00028772,0.25289934||-0.00004123 ,0.00001239,0.00003436,0.00004691,-0.00000270,-0.00000262,0.00000026,0 .00001511,-0.00001272,0.00001756,-0.00003745,0.00000806,-0.00002533,0. 00002173,-0.00000481,0.00000182,-0.00000908,-0.00002228|||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE 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 18:01:05 2011.