Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5772. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\pah111\3rdyearcomplab\S2NP_freq_1.chk Default route: MaxDisk=10GB ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------- S2NP Freq --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -1.71487 -1.50936 -0.00472 N -1.99786 0.13589 0.00387 S -0.44869 0.75576 0.0118 P 0.38227 -1.19357 0.00292 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 16 0 -1.714873 -1.509360 -0.004715 2 7 0 -1.997863 0.135890 0.003874 3 16 0 -0.448687 0.755756 0.011799 4 15 0 0.382266 -1.193565 0.002915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 N 1.669432 0.000000 3 S 2.595043 1.668605 0.000000 4 P 2.120796 2.726255 2.119060 0.000000 Symmetry turned off by external request. Stoichiometry NPS2 Framework group C1[X(NPS2)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6302105 4.6944689 2.5599679 Standard basis: 6-31G(d,p) (6D, 7F) 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 263.4230401318 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 8.15D-03 NBF= 72 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 72 ExpMin= 9.98D-02 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4383148. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1192.42316111 A.U. after 16 cycles NFock= 16 Conv=0.19D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 72 NOA= 27 NOB= 27 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4348113. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 8.10D-15 6.67D-09 XBig12= 2.22D+02 1.19D+01. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.10D-15 6.67D-09 XBig12= 1.13D+02 3.65D+00. 12 vectors produced by pass 2 Test12= 8.10D-15 6.67D-09 XBig12= 3.10D+00 5.27D-01. 12 vectors produced by pass 3 Test12= 8.10D-15 6.67D-09 XBig12= 5.79D-02 7.58D-02. 12 vectors produced by pass 4 Test12= 8.10D-15 6.67D-09 XBig12= 2.82D-04 3.89D-03. 12 vectors produced by pass 5 Test12= 8.10D-15 6.67D-09 XBig12= 1.92D-06 4.10D-04. 9 vectors produced by pass 6 Test12= 8.10D-15 6.67D-09 XBig12= 6.13D-09 1.71D-05. 4 vectors produced by pass 7 Test12= 8.10D-15 6.67D-09 XBig12= 9.40D-12 6.89D-07. 1 vectors produced by pass 8 Test12= 8.10D-15 6.67D-09 XBig12= 1.03D-14 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 55.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.95641 -88.95632 -77.12675 -14.39407 -8.01690 Alpha occ. eigenvalues -- -8.01679 -6.59872 -5.98100 -5.98089 -5.97668 Alpha occ. eigenvalues -- -5.97658 -5.97412 -5.97399 -4.76210 -4.75887 Alpha occ. eigenvalues -- -4.75583 -0.97422 -0.75556 -0.70807 -0.51666 Alpha occ. eigenvalues -- -0.47873 -0.42022 -0.41328 -0.32657 -0.29246 Alpha occ. eigenvalues -- -0.28765 -0.24620 Alpha virt. eigenvalues -- -0.10257 -0.07912 -0.07357 0.05800 0.06037 Alpha virt. eigenvalues -- 0.23200 0.25648 0.25842 0.28914 0.30198 Alpha virt. eigenvalues -- 0.31684 0.34240 0.35186 0.35241 0.37406 Alpha virt. eigenvalues -- 0.42996 0.44559 0.49984 0.55622 0.56915 Alpha virt. eigenvalues -- 0.59611 0.63813 0.68860 0.71745 0.76265 Alpha virt. eigenvalues -- 0.79036 0.81527 0.81827 0.85792 0.90352 Alpha virt. eigenvalues -- 0.96120 0.97341 1.01688 1.08807 1.14316 Alpha virt. eigenvalues -- 1.27979 1.82301 1.82616 1.91549 2.21246 Alpha virt. eigenvalues -- 2.38584 3.36126 3.62247 3.86225 3.94716 Condensed to atoms (all electrons): 1 2 3 4 1 S 15.470768 0.210220 -0.138833 0.186191 2 N 0.210220 7.210949 0.210609 -0.064496 3 S -0.138833 0.210609 15.469611 0.185911 4 P 0.186191 -0.064496 0.185911 14.669468 Mulliken charges: 1 1 S 0.271654 2 N -0.567281 3 S 0.272702 4 P 0.022926 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.271654 2 N -0.567281 3 S 0.272702 4 P 0.022926 APT charges: 1 1 S 0.033099 2 N -0.203968 3 S 0.034615 4 P 0.136255 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.033099 2 N -0.203968 3 S 0.034615 4 P 0.136255 Electronic spatial extent (au): = 626.3977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2991 Y= -0.7229 Z= -0.0005 Tot= 1.4867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.4898 YY= -41.2793 ZZ= -45.3025 XY= 2.6162 XZ= 0.0200 YZ= 0.0241 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7993 YY= 3.4112 ZZ= -0.6120 XY= 2.6162 XZ= 0.0200 YZ= 0.0241 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 111.3543 YYY= 65.5872 ZZZ= -0.4600 XYY= 30.5070 XXY= 21.7071 XXZ= -0.1637 XZZ= 33.2931 YZZ= 25.8379 YYZ= -0.1943 XYZ= -0.0045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -461.5821 YYYY= -355.1125 ZZZZ= -60.6699 XXXY= -49.4966 XXXZ= 0.1072 YYYX= -58.7238 YYYZ= -0.3089 ZZZX= -0.0214 ZZZY= -0.4677 XXYY= -136.9989 XXZZ= -84.8422 YYZZ= -76.7424 XXYZ= -0.1346 YYXZ= -0.0062 ZZXY= -20.3612 N-N= 2.634230401318D+02 E-N=-3.358037403910D+03 KE= 1.188351520787D+03 Exact polarizability: 69.848 -2.413 66.806 0.097 0.204 30.040 Approx polarizability: 187.654 -26.349 154.948 0.239 0.541 47.714 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8029 -0.0047 -0.0030 0.0037 15.6999 20.3651 Low frequencies --- 346.9777 456.0051 468.0623 Diagonal vibrational polarizability: 1.4353522 1.2493463 1.2316710 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 -- 346.9759 456.0049 468.0622 Red. masses -- 18.4399 30.1094 30.4514 Frc consts -- 1.3080 3.6889 3.9306 IR Inten -- 5.5101 0.0127 7.5361 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.31 -0.05 0.48 0.00 0.50 0.17 0.00 2 7 0.00 0.01 -0.87 -0.24 0.15 0.00 -0.13 -0.21 0.00 3 16 0.00 0.00 0.31 -0.42 -0.25 0.00 -0.15 0.48 0.00 4 15 0.00 0.00 -0.25 0.60 -0.30 0.00 -0.29 -0.57 0.00 4 5 6 A A A Frequencies -- 526.0408 771.5520 868.4684 Red. masses -- 30.1087 15.8476 16.7727 Frc consts -- 4.9089 5.5583 7.4535 IR Inten -- 1.4627 30.4172 6.7273 Atom AN X Y Z X Y Z X Y Z 1 16 0.50 0.30 0.00 -0.06 0.20 0.00 0.11 -0.24 0.00 2 7 -0.26 0.15 0.00 0.82 -0.47 0.00 0.46 0.80 0.01 3 16 0.01 -0.59 0.00 -0.20 -0.06 0.00 -0.27 -0.03 0.00 4 15 -0.40 0.23 0.00 -0.11 0.06 0.00 -0.05 -0.08 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 16 and mass 31.97207 Atom 4 has atomic number 15 and mass 30.97376 Molecular mass: 108.92098 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 320.54596 384.43991 704.98587 X 0.49028 0.87156 -0.00279 Y 0.87154 -0.49029 -0.00573 Z 0.00636 -0.00038 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27021 0.22530 0.12286 Rotational constants (GHZ): 5.63021 4.69447 2.55997 Zero-point vibrational energy 20558.4 (Joules/Mol) 4.91359 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 499.22 656.09 673.44 756.85 1110.09 (Kelvin) 1249.53 Zero-point correction= 0.007830 (Hartree/Particle) Thermal correction to Energy= 0.011888 Thermal correction to Enthalpy= 0.012833 Thermal correction to Gibbs Free Energy= -0.020249 Sum of electronic and zero-point Energies= -1192.415331 Sum of electronic and thermal Energies= -1192.411273 Sum of electronic and thermal Enthalpies= -1192.410328 Sum of electronic and thermal Free Energies= -1192.443410 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.460 12.647 69.626 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.973 Rotational 0.889 2.981 25.966 Vibrational 5.683 6.686 3.687 Vibration 1 0.725 1.581 1.180 Vibration 2 0.814 1.348 0.778 Vibration 3 0.825 1.321 0.743 Vibration 4 0.881 1.192 0.596 Q Log10(Q) Ln(Q) Total Bot 0.205943D+10 9.313748 21.445697 Total V=0 0.823053D+13 12.915428 29.738872 Vib (Bot) 0.436847D-03 -3.359671 -7.735928 Vib (Bot) 1 0.532776D+00 -0.273455 -0.629653 Vib (Bot) 2 0.374226D+00 -0.426866 -0.982896 Vib (Bot) 3 0.360955D+00 -0.442547 -1.019002 Vib (Bot) 4 0.305144D+00 -0.515496 -1.186973 Vib (V=0) 0.174586D+01 0.242009 0.557247 Vib (V=0) 1 0.123065D+01 0.090135 0.207543 Vib (V=0) 2 0.112454D+01 0.050973 0.117370 Vib (V=0) 3 0.111668D+01 0.047927 0.110356 Vib (V=0) 4 0.108576D+01 0.035733 0.082279 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.446810D+08 7.650123 17.615058 Rotational 0.105511D+06 5.023296 11.566566 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000502873 0.000276202 -0.000003173 2 7 -0.000210898 -0.000120295 0.000009514 3 16 0.000001953 -0.000067797 -0.000009058 4 15 -0.000293928 -0.000088109 0.000002717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502873 RMS 0.000201466 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 0.18450 Y1 0.00534 0.26417 Z1 0.00048 0.00138 0.02389 X2 -0.01596 -0.00606 0.00000 0.26676 Y2 0.08444 -0.19717 -0.00071 0.01108 0.27877 Z2 0.00052 -0.00097 -0.02937 0.00071 0.00143 X3 -0.05237 -0.00469 -0.00024 -0.18374 -0.10891 Y3 -0.03720 -0.07814 -0.00069 -0.01828 -0.03090 Z3 -0.00042 -0.00060 0.02386 -0.00054 -0.00033 X4 -0.11617 0.00542 -0.00024 -0.06706 0.01339 Y4 -0.05257 0.01114 0.00002 0.01327 -0.05070 Z4 -0.00058 0.00019 -0.01838 -0.00018 -0.00038 Z2 X3 Y3 Z3 X4 Z2 0.03646 X3 -0.00106 0.23900 Y3 -0.00008 0.03777 0.21215 Z3 -0.02972 0.00082 0.00119 0.02426 X4 -0.00017 -0.00288 0.01771 0.00015 0.18611 Y4 -0.00038 0.07583 -0.10311 -0.00027 -0.03652 Z4 0.02263 0.00048 -0.00043 -0.01839 0.00027 Y4 Z4 Y4 0.14267 Z4 0.00063 0.01415 ITU= 0 Eigenvalues --- 0.09458 0.22781 0.25138 0.30411 0.42582 Eigenvalues --- 0.53621 Angle between quadratic step and forces= 10.77 degrees. Linear search not attempted -- first point. TrRot= 0.000098 -0.000001 0.000000 -0.000008 -0.000006 -0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.24064 0.00050 0.00000 0.00168 0.00173 -3.23891 Y1 -2.85228 0.00028 0.00000 0.00091 0.00096 -2.85132 Z1 -0.00891 0.00000 0.00000 -0.00006 -0.00008 -0.00899 X2 -3.77541 -0.00021 0.00000 -0.00089 -0.00078 -3.77620 Y2 0.25679 -0.00012 0.00000 -0.00028 -0.00022 0.25658 Z2 0.00732 0.00001 0.00000 0.00012 0.00010 0.00742 X3 -0.84790 0.00000 0.00000 -0.00004 0.00008 -0.84782 Y3 1.42817 -0.00007 0.00000 -0.00009 -0.00007 1.42810 Z3 0.02230 -0.00001 0.00000 -0.00007 -0.00007 0.02223 X4 0.72238 -0.00029 0.00000 -0.00109 -0.00103 0.72135 Y4 -2.25551 -0.00009 0.00000 -0.00066 -0.00067 -2.25618 Z4 0.00551 0.00000 0.00000 0.00005 0.00005 0.00556 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.001733 0.001800 YES RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-8.446228D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP50|Freq|RB3LYP|6-31G(d,p)|N1P1S2|PAH111| 14-Oct-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||S2NP Freq||0,1|S,-1.714873,-1.50936,-0.004715|N,-1.997863,0.13589,0.003874| S,-0.448687,0.755756,0.011799|P,0.382266,-1.193565,0.002915||Version=E M64W-G09RevD.01|HF=-1192.4231611|RMSD=1.910e-009|RMSF=2.015e-004|ZeroP oint=0.0078303|Thermal=0.0118884|Dipole=0.5110971,-0.2844085,-0.000178 2|DipoleDeriv=0.1029827,-0.2043012,-0.001256,-0.3264535,-0.138302,-0.0 024735,-0.0019479,-0.0021268,0.1346157,-0.4028062,0.3853481,0.0018788, 0.3851801,0.0703568,0.0030743,0.0018413,0.0030766,-0.2794553,0.1659701 ,-0.2879044,-0.0015705,-0.1658214,-0.1973132,-0.0023545,-0.0008458,-0. 0027197,0.1351877,0.1338534,0.1068576,0.0009477,0.1070949,0.2652584,0. 0017537,0.0009523,0.00177,0.0096519|Polar=69.8480602,-2.4128063,66.805 5916,0.097034,0.2040008,30.0404714|PG=C01 [X(N1P1S2)]|NImag=0||0.18450 069,0.00533515,0.26417236,0.00048373,0.00138122,0.02388976,-0.01596447 ,-0.00606417,0.00000110,0.26676419,0.08443600,-0.19717120,-0.00071410, 0.01108009,0.27877220,0.00051655,-0.00097131,-0.02936956,0.00071496,0. 00142947,0.03646134,-0.05236927,-0.00469049,-0.00024204,-0.18374356,-0 .10890593,-0.00105700,0.23899775,-0.03719918,-0.07813658,-0.00068834,- 0.01828111,-0.03090407,-0.00007566,0.03776606,0.21215308,-0.00042477,- 0.00059629,0.02386256,-0.00053880,-0.00033304,-0.02972390,0.00081721,0 .00119492,0.02425595,-0.11616695,0.00541951,-0.00024279,-0.06705616,0. 01338984,-0.00017451,-0.00288492,0.01771423,0.00014636,0.18610803,-0.0 5257197,0.01113541,0.00002122,0.01326520,-0.05069693,-0.00038250,0.075 83037,-0.10311244,-0.00026559,-0.03652359,0.14267396,-0.00057550,0.000 18638,-0.01838276,-0.00017727,-0.00038234,0.02263212,0.00048183,-0.000 43092,-0.01839461,0.00027094,0.00062687,0.01414525||-0.00050287,-0.000 27620,0.00000317,0.00021090,0.00012030,-0.00000951,-0.00000195,0.00006 780,0.00000906,0.00029393,0.00008811,-0.00000272|||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 17:26:03 2013.