Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2632. 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. 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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 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 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3BH3_Freq.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=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=1/1,2,10; 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; --------------- NPA_PH3BH3_Freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.22914 0.91566 0.83891 H -1.22887 0.2688 -1.21254 H -1.22907 -1.18444 0.37339 H 1.68327 -0.86556 -0.7931 H 1.68332 1.11961 -0.35307 H 1.68358 -0.25404 1.14607 P -0.55858 0. 0.00002 B 1.40313 0. 0. 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 1 0 -1.229143 0.915660 0.838914 2 1 0 -1.228872 0.268804 -1.212541 3 1 0 -1.229067 -1.184439 0.373385 4 1 0 1.683274 -0.865558 -0.793102 5 1 0 1.683323 1.119607 -0.353067 6 1 0 1.683577 -0.254042 1.146072 7 15 0 -0.558581 -0.000003 0.000022 8 5 0 1.403125 0.000004 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.151021 0.000000 3 H 2.151077 2.151064 0.000000 4 H 3.783964 3.153300 3.153428 0.000000 5 H 3.153549 3.153322 3.783963 2.033350 0.000000 6 H 3.153805 3.784017 3.153756 2.033310 2.033305 7 P 1.411323 1.411331 1.411326 2.530641 2.530678 8 B 2.910504 2.910313 2.910456 1.206937 1.206930 6 7 8 6 H 0.000000 7 P 2.530857 0.000000 8 B 1.206925 1.961706 0.000000 Stoichiometry BH6P Framework group C1[X(BH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.229143 -0.920766 -0.833306 2 1 0 -1.228872 -0.261393 1.214160 3 1 0 -1.229067 1.182137 -0.380612 4 1 0 1.683274 0.870385 0.787801 5 1 0 1.683323 -1.117430 0.359898 6 1 0 1.683577 0.247038 -1.147602 7 15 0 -0.558581 0.000003 -0.000022 8 5 0 1.403125 -0.000004 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2343947 10.3383554 10.3383052 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 58.7630259787 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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 on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 7.89D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. 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) = -369.793759799 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 64 NOA= 13 NOB= 13 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=3050774. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.46D-15 3.70D-09 XBig12= 4.29D+01 4.09D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.46D-15 3.70D-09 XBig12= 5.66D-01 2.63D-01. 24 vectors produced by pass 2 Test12= 2.46D-15 3.70D-09 XBig12= 2.95D-03 2.04D-02. 24 vectors produced by pass 3 Test12= 2.46D-15 3.70D-09 XBig12= 7.43D-06 9.91D-04. 24 vectors produced by pass 4 Test12= 2.46D-15 3.70D-09 XBig12= 4.41D-09 2.50D-05. 4 vectors produced by pass 5 Test12= 2.46D-15 3.70D-09 XBig12= 2.54D-12 5.47D-07. 1 vectors produced by pass 6 Test12= 2.46D-15 3.70D-09 XBig12= 7.59D-16 8.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 39.18 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. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.13837 -6.68880 -6.61157 -4.77353 -4.77353 Alpha occ. eigenvalues -- -4.76983 -0.70348 -0.49827 -0.43942 -0.43941 Alpha occ. eigenvalues -- -0.31649 -0.29960 -0.29960 Alpha virt. eigenvalues -- 0.02230 0.02232 0.05749 0.07249 0.17873 Alpha virt. eigenvalues -- 0.17873 0.18949 0.26025 0.26025 0.28988 Alpha virt. eigenvalues -- 0.40972 0.44685 0.44686 0.46748 0.62482 Alpha virt. eigenvalues -- 0.62484 0.65222 0.65222 0.77720 0.90094 Alpha virt. eigenvalues -- 0.91667 0.91667 0.94773 1.05491 1.10642 Alpha virt. eigenvalues -- 1.10643 1.31601 1.31604 1.73623 1.73625 Alpha virt. eigenvalues -- 1.79704 1.91604 1.99764 1.99765 2.05753 Alpha virt. eigenvalues -- 2.15675 2.15676 2.23360 2.34560 2.34561 Alpha virt. eigenvalues -- 2.40176 2.55632 2.63868 2.63870 2.77884 Alpha virt. eigenvalues -- 2.77887 3.02627 3.23359 3.23361 3.52949 Alpha virt. eigenvalues -- 3.65424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.714540 -0.025756 -0.025754 0.001619 -0.001637 -0.001636 2 H -0.025756 0.714510 -0.025753 -0.001638 -0.001638 0.001618 3 H -0.025754 -0.025753 0.714533 -0.001638 0.001619 -0.001636 4 H 0.001619 -0.001638 -0.001638 0.725938 -0.014525 -0.014526 5 H -0.001637 -0.001638 0.001619 -0.014525 0.725939 -0.014527 6 H -0.001636 0.001618 -0.001636 -0.014526 -0.014527 0.725905 7 P 0.335190 0.335215 0.335195 -0.032645 -0.032652 -0.032649 8 B -0.011847 -0.011854 -0.011849 0.405535 0.405542 0.405561 7 8 1 H 0.335190 -0.011847 2 H 0.335215 -0.011854 3 H 0.335195 -0.011849 4 H -0.032645 0.405535 5 H -0.032652 0.405542 6 H -0.032649 0.405561 7 P 13.564145 0.272696 8 B 0.272696 3.643229 Mulliken charges: 1 1 H 0.015282 2 H 0.015296 3 H 0.015283 4 H -0.068122 5 H -0.068121 6 H -0.068110 7 P 0.255505 8 B -0.097013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 P 0.301365 8 B -0.301365 APT charges: 1 1 H -0.135925 2 H -0.135897 3 H -0.135927 4 H -0.180267 5 H -0.180285 6 H -0.180235 7 P 0.763582 8 B 0.184955 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 P 0.355832 8 B -0.355832 Electronic spatial extent (au): = 183.7755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0701 Y= 0.0000 Z= 0.0000 Tot= 4.0701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.7103 YY= -23.0147 ZZ= -23.0148 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4637 YY= 1.2319 ZZ= 1.2318 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.5190 YYY= 0.2823 ZZZ= 0.3819 XYY= -6.3256 XXY= 0.0000 XXZ= -0.0002 XZZ= -6.3256 YZZ= -0.2822 YYZ= -0.3823 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -205.4866 YYYY= -52.1330 ZZZZ= -52.1317 XXXY= 0.0002 XXXZ= 0.0009 YYYX= -0.2754 YYYZ= 0.0000 ZZZX= -0.3732 ZZZY= -0.0003 XXYY= -43.0549 XXZZ= -43.0551 YYZZ= -17.3777 XXYZ= 0.0001 YYXZ= 0.3730 ZZXY= 0.2756 N-N= 5.876302597868D+01 E-N=-9.928520592049D+02 KE= 3.682434540746D+02 Exact polarizability: 48.687 0.000 34.432 0.000 0.000 34.430 Approx polarizability: 66.295 0.000 49.737 0.001 0.000 49.734 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 --- -15.5797 -0.0033 -0.0020 -0.0010 5.0951 8.2108 Low frequencies --- 246.3995 385.3693 385.5773 Diagonal vibrational polarizability: 5.9302467 1.0844253 1.0848842 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 -- 246.3958 385.3690 385.5771 Red. masses -- 1.0078 1.0457 1.0457 Frc consts -- 0.0360 0.0915 0.0916 IR Inten -- 0.0000 0.3050 0.3036 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.27 -0.29 -0.31 0.25 -0.06 -0.44 0.05 0.25 2 1 0.00 -0.39 -0.08 -0.23 0.25 -0.05 0.49 0.06 0.24 3 1 0.00 0.12 0.38 0.54 0.24 -0.06 -0.05 0.06 0.25 4 1 0.00 0.28 -0.31 -0.26 0.14 -0.06 -0.37 0.01 0.13 5 1 0.00 0.13 0.40 0.45 0.11 -0.02 -0.04 0.04 0.16 6 1 0.00 -0.41 -0.09 -0.19 0.16 -0.02 0.41 0.05 0.12 7 15 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.01 -0.03 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 4 5 6 A A A Frequencies -- 495.9936 850.8815 851.1148 Red. masses -- 5.0099 1.3093 1.3091 Frc consts -- 0.7262 0.5585 0.5587 IR Inten -- 0.4852 3.0768 3.0797 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.02 -0.02 0.26 -0.20 0.06 0.22 0.07 -0.21 2 1 0.26 0.00 0.03 0.06 -0.26 -0.03 -0.33 -0.02 -0.15 3 1 0.26 0.03 -0.01 -0.32 -0.15 -0.04 0.11 -0.03 -0.26 4 1 -0.40 -0.02 -0.02 -0.47 0.12 -0.10 -0.40 -0.11 0.15 5 1 -0.40 0.02 -0.01 0.58 0.05 0.07 -0.20 0.06 0.22 6 1 -0.40 0.00 0.02 -0.11 0.24 0.05 0.61 0.04 0.04 7 15 0.20 0.00 0.00 0.00 0.06 0.00 0.00 0.00 0.06 8 5 -0.53 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 -0.14 7 8 9 A A A Frequencies -- 1043.2745 1113.3663 1140.3900 Red. masses -- 1.1212 1.1361 1.0157 Frc consts -- 0.7190 0.8297 0.7782 IR Inten -- 217.5537 6.0021 5.5238 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 -0.17 -0.15 -0.31 0.13 0.12 0.34 -0.08 -0.19 2 1 0.40 -0.05 0.22 -0.31 0.04 -0.17 -0.13 0.60 0.06 3 1 0.40 0.21 -0.07 -0.32 -0.17 0.06 -0.20 0.05 0.53 4 1 0.34 -0.07 -0.06 0.43 -0.10 -0.08 -0.19 0.02 0.05 5 1 0.34 0.08 -0.03 0.43 0.12 -0.04 0.11 -0.03 -0.19 6 1 0.33 -0.02 0.09 0.43 -0.03 0.13 0.07 -0.22 -0.03 7 15 -0.05 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 -0.01 8 5 -0.06 0.00 0.00 -0.10 0.00 0.00 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 1140.5466 1165.0592 1165.1641 Red. masses -- 1.0156 1.0560 1.0558 Frc consts -- 0.7784 0.8445 0.8445 IR Inten -- 5.4768 7.9112 7.8511 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 -0.45 0.46 0.09 -0.10 0.03 -0.03 -0.17 0.21 2 1 -0.31 -0.21 -0.22 -0.07 0.19 0.00 -0.06 -0.19 -0.08 3 1 0.27 0.26 0.33 -0.02 0.08 0.27 0.09 0.07 0.04 4 1 -0.02 0.17 -0.18 0.27 -0.22 0.07 -0.09 -0.41 0.51 5 1 -0.15 -0.08 -0.13 -0.06 0.18 0.65 0.27 0.16 0.11 6 1 0.18 0.08 0.06 -0.21 0.48 0.01 -0.19 -0.48 -0.19 7 15 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 8 5 0.00 0.00 0.01 0.00 -0.03 -0.05 0.00 0.05 -0.03 13 14 15 A A A Frequencies -- 2473.5666 2482.0057 2483.8274 Red. masses -- 1.0263 1.0212 1.0443 Frc consts -- 3.6996 3.7067 3.7959 IR Inten -- 68.5247 15.4217 25.4223 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 -0.40 -0.36 0.10 0.13 0.12 0.36 0.50 0.45 2 1 -0.24 -0.10 0.47 0.06 0.02 -0.10 -0.23 -0.10 0.43 3 1 -0.24 0.46 -0.15 0.05 -0.09 0.03 -0.18 0.32 -0.11 4 1 -0.03 -0.10 -0.09 -0.13 -0.41 -0.37 -0.04 -0.07 -0.06 5 1 -0.03 0.14 -0.04 -0.13 0.51 -0.16 0.03 -0.08 0.03 6 1 -0.03 -0.03 0.14 -0.13 -0.11 0.53 0.03 0.03 -0.10 7 15 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 8 5 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.01 0.01 16 17 18 A A A Frequencies -- 2484.7174 2562.2839 2562.4516 Red. masses -- 1.0446 1.1149 1.1148 Frc consts -- 3.7996 4.3124 4.3130 IR Inten -- 25.3936 130.2157 130.2842 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.03 0.04 -0.06 -0.07 -0.07 0.04 0.05 0.05 2 1 0.31 0.12 -0.56 0.07 0.02 -0.11 0.03 0.01 -0.05 3 1 -0.34 0.62 -0.20 -0.01 0.01 0.00 -0.07 0.12 -0.04 4 1 0.00 0.00 -0.01 -0.17 -0.48 -0.42 0.11 0.31 0.30 5 1 0.04 -0.12 0.04 -0.01 0.06 0.00 -0.20 0.73 -0.24 6 1 -0.04 -0.02 0.10 0.18 0.15 -0.68 0.09 0.06 -0.33 7 15 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 8 5 0.00 0.01 -0.01 0.00 0.02 0.10 0.00 -0.10 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 15 and mass 30.97376 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 48.03002 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 31.53246 174.56753 174.56838 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.74681 0.49616 0.49616 Rotational constants (GHZ): 57.23439 10.33836 10.33831 Zero-point vibrational energy 149724.5 (Joules/Mol) 35.78502 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 354.51 554.46 554.76 713.62 1224.23 (Kelvin) 1224.56 1501.04 1601.88 1640.76 1640.99 1676.26 1676.41 3558.91 3571.05 3573.67 3574.95 3686.55 3686.79 Zero-point correction= 0.057027 (Hartree/Particle) Thermal correction to Energy= 0.061492 Thermal correction to Enthalpy= 0.062436 Thermal correction to Gibbs Free Energy= 0.031951 Sum of electronic and zero-point Energies= -369.736733 Sum of electronic and thermal Energies= -369.732268 Sum of electronic and thermal Enthalpies= -369.731324 Sum of electronic and thermal Free Energies= -369.761809 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.587 14.695 64.161 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.532 Rotational 0.889 2.981 21.490 Vibrational 36.809 8.733 5.138 Vibration 1 0.661 1.769 1.756 Vibration 2 0.754 1.501 1.018 Vibration 3 0.754 1.501 1.017 Vibration 4 0.852 1.259 0.668 Q Log10(Q) Ln(Q) Total Bot 0.201175D-14 -14.696426 -33.839771 Total V=0 0.342093D+12 11.534144 26.558348 Vib (Bot) 0.138567D-25 -25.858340 -59.541028 Vib (Bot) 1 0.793451D+00 -0.100480 -0.231363 Vib (Bot) 2 0.467406D+00 -0.330305 -0.760556 Vib (Bot) 3 0.467085D+00 -0.330604 -0.761244 Vib (Bot) 4 0.332538D+00 -0.478159 -1.101002 Vib (V=0) 0.235630D+01 0.372230 0.857091 Vib (V=0) 1 0.143785D+01 0.157714 0.363150 Vib (V=0) 2 0.118445D+01 0.073516 0.169277 Vib (V=0) 3 0.118423D+01 0.073435 0.169091 Vib (V=0) 4 0.110048D+01 0.041584 0.095750 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.130835D+08 7.116724 16.386863 Rotational 0.110966D+05 4.045190 9.314394 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000039830 0.000020190 0.000026021 2 1 0.000035800 0.000009089 -0.000034855 3 1 0.000037751 -0.000031043 0.000012987 4 1 0.000042124 0.000001894 -0.000000252 5 1 0.000034510 -0.000002891 -0.000003746 6 1 0.000033284 -0.000006172 0.000000041 7 15 -0.000054852 0.000005271 -0.000000481 8 5 -0.000168446 0.000003661 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168446 RMS 0.000042509 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. ITU= 0 Eigenvalues --- 0.00232 0.00690 0.00691 0.02978 0.04711 Eigenvalues --- 0.04713 0.06395 0.06397 0.07286 0.07291 Eigenvalues --- 0.08397 0.14256 0.27709 0.40173 0.40215 Eigenvalues --- 0.40608 0.50801 0.50813 Angle between quadratic step and forces= 40.26 degrees. Linear search not attempted -- first point. TrRot= -0.000240 -0.000004 -0.000048 0.000000 -0.000006 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.32274 0.00004 0.00000 0.00134 0.00109 -2.32166 Y1 1.73035 0.00002 0.00000 0.00040 0.00040 1.73074 Z1 1.58532 0.00003 0.00000 0.00060 0.00054 1.58585 X2 -2.32223 0.00004 0.00000 0.00068 0.00045 -2.32178 Y2 0.50797 0.00001 0.00000 0.00021 0.00021 0.50817 Z2 -2.29137 -0.00003 0.00000 -0.00053 -0.00059 -2.29197 X3 -2.32260 0.00004 0.00000 0.00105 0.00080 -2.32180 Y3 -2.23827 -0.00003 0.00000 -0.00055 -0.00055 -2.23882 Z3 0.70560 0.00001 0.00000 0.00030 0.00024 0.70584 X4 3.18093 0.00004 0.00000 0.00050 0.00027 3.18120 Y4 -1.63567 0.00000 0.00000 0.00018 0.00017 -1.63549 Z4 -1.49875 0.00000 0.00000 0.00028 0.00025 -1.49849 X5 3.18102 0.00003 0.00000 0.00006 -0.00018 3.18084 Y5 2.11575 0.00000 0.00000 -0.00024 -0.00025 2.11551 Z5 -0.66720 0.00000 0.00000 0.00002 -0.00001 -0.66721 X6 3.18150 0.00003 0.00000 -0.00032 -0.00057 3.18092 Y6 -0.48007 -0.00001 0.00000 0.00004 0.00004 -0.48003 Z6 2.16576 0.00000 0.00000 -0.00016 -0.00019 2.16557 X7 -1.05557 -0.00005 0.00000 -0.00013 -0.00037 -1.05594 Y7 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 Z7 0.00004 0.00000 0.00000 -0.00011 -0.00016 -0.00012 X8 2.65152 -0.00017 0.00000 -0.00124 -0.00148 2.65004 Y8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Z8 0.00001 0.00000 0.00000 -0.00004 -0.00007 -0.00007 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001483 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-2.058738D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 10:42:56 2013.