Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66687/Gau-23332.inp -scrdir=/home/scan-user-1/run/66687/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 23333. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974994.cx1b/rwf ----------------------------------------- # 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=-5/1,2,3; 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 2.05748 1.27258 -0.00001 H -0.08025 2.64452 -0.00001 H -2.1308 1.14555 0.00001 H -2.25025 -1.3918 0.00002 H 0.07347 -2.41798 -0.00002 H 2.3304 -1.25289 0.00004 N 0.04277 -1.40875 -0.00001 N -1.24151 0.66738 0.00001 N 1.19877 0.74144 0. B -1.23403 -0.76328 0. B 1.27802 -0.68699 0.00001 B -0.04404 1.45018 -0.00001 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 2.057484 1.272578 -0.000006 2 1 0 -0.080247 2.644518 -0.000011 3 1 0 -2.130799 1.145548 0.000013 4 1 0 -2.250250 -1.391801 0.000017 5 1 0 0.073473 -2.417979 -0.000022 6 1 0 2.330402 -1.252887 0.000038 7 7 0 0.042771 -1.408750 -0.000014 8 7 0 -1.241509 0.667379 0.000010 9 7 0 1.198767 0.741439 0.000000 10 5 0 -1.234031 -0.763284 0.000000 11 5 0 1.278020 -0.686990 0.000013 12 5 0 -0.044042 1.450183 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540101 0.000000 3 H 4.190209 2.540015 0.000000 4 H 5.065125 4.582661 2.540159 0.000000 5 H 4.190049 5.064830 4.190172 2.540222 0.000000 6 H 2.540169 4.582684 5.065057 4.582758 2.539915 7 N 3.353892 4.055134 3.353930 2.293084 1.009696 8 N 3.354045 2.292947 1.009694 2.292985 3.353895 9 N 1.009705 2.292943 3.354000 4.055420 3.353835 10 B 3.870246 3.597823 2.108988 1.194879 2.108929 11 B 2.108903 3.597754 3.870173 3.597978 2.108852 12 B 2.109018 1.194884 2.108876 3.597809 3.869947 6 7 8 9 10 6 H 0.000000 7 N 2.292935 0.000000 8 N 4.055363 2.441247 0.000000 9 N 2.293019 2.441237 2.441400 0.000000 10 B 3.597901 1.430682 1.430683 2.860541 0.000000 11 B 1.194884 1.430656 2.860479 1.430626 2.513209 12 B 3.597857 2.860251 1.430632 1.430696 2.513068 11 12 11 B 0.000000 12 B 2.513037 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 2.055708 1.275444 -0.000006 2 1 0 -0.083933 2.644404 -0.000011 3 1 0 -2.132394 1.142577 0.000013 4 1 0 -2.248308 -1.394936 0.000017 5 1 0 0.076843 -2.417874 -0.000022 6 1 0 2.332146 -1.249638 0.000038 7 7 0 0.044734 -1.408689 -0.000014 8 7 0 -1.242438 0.665648 0.000010 9 7 0 1.197732 0.743109 0.000000 10 5 0 -1.232966 -0.765003 0.000000 11 5 0 1.278976 -0.685208 0.000013 12 5 0 -0.046063 1.450120 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688995 5.2681285 2.6342570 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7453149109 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) 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) (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 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684597799 A.U. after 12 cycles Convg = 0.2928D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 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=27181057. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.42D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.89D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.29D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.97D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.37D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.36D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.32D-14 3.77D-08. Inverted reduced A of dimension 206 with in-core refinement. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) (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 -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55133 Alpha occ. eigenvalues -- -0.52456 -0.52454 -0.43402 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31996 -0.31994 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02421 0.02423 0.08954 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12497 0.16904 0.19644 0.19645 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28702 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42107 0.45495 0.45496 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50083 0.55302 0.55306 0.63677 0.67011 Alpha virt. eigenvalues -- 0.76389 0.76395 0.79018 0.79020 0.83804 Alpha virt. eigenvalues -- 0.83805 0.87428 0.88028 0.88501 0.88913 Alpha virt. eigenvalues -- 0.88914 1.02090 1.07219 1.07222 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12902 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31034 1.42167 Alpha virt. eigenvalues -- 1.42176 1.49853 1.66269 1.74472 1.74473 Alpha virt. eigenvalues -- 1.80266 1.80269 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93280 1.93286 1.98914 2.14869 2.14875 Alpha virt. eigenvalues -- 2.29923 2.32519 2.33075 2.33076 2.34735 Alpha virt. eigenvalues -- 2.34736 2.35663 2.37693 2.37695 2.44116 Alpha virt. eigenvalues -- 2.47246 2.49614 2.49622 2.59840 2.59841 Alpha virt. eigenvalues -- 2.71124 2.71126 2.73532 2.90058 2.90061 Alpha virt. eigenvalues -- 2.90136 3.11337 3.14828 3.14831 3.15246 Alpha virt. eigenvalues -- 3.44224 3.44227 3.56577 3.62911 3.62914 Alpha virt. eigenvalues -- 4.02035 4.16619 4.16624 4.31309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455268 -0.003446 -0.000107 0.000008 -0.000108 -0.003445 2 H -0.003446 0.779587 -0.003446 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003446 0.455293 -0.003443 -0.000108 0.000008 4 H 0.000008 -0.000098 -0.003443 0.779555 -0.003445 -0.000098 5 H -0.000108 0.000008 -0.000108 -0.003445 0.455300 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779584 7 N 0.002243 -0.000062 0.002242 -0.037318 0.356193 -0.037331 8 N 0.002242 -0.037335 0.356197 -0.037332 0.002242 -0.000062 9 N 0.356206 -0.037336 0.002241 -0.000062 0.002242 -0.037322 10 B 0.000831 0.002907 -0.030036 0.383123 -0.030043 0.002908 11 B -0.030045 0.002908 0.000832 0.002907 -0.030047 0.383118 12 B -0.030036 0.383129 -0.030052 0.002907 0.000833 0.002906 7 8 9 10 11 12 1 H 0.002243 0.002242 0.356206 0.000831 -0.030045 -0.030036 2 H -0.000062 -0.037335 -0.037336 0.002907 0.002908 0.383129 3 H 0.002242 0.356197 0.002241 -0.030036 0.000832 -0.030052 4 H -0.037318 -0.037332 -0.000062 0.383123 0.002907 0.002907 5 H 0.356193 0.002242 0.002242 -0.030043 -0.030047 0.000833 6 H -0.037331 -0.000062 -0.037322 0.002908 0.383118 0.002906 7 N 6.334984 -0.026633 -0.026659 0.460201 0.460188 -0.017047 8 N -0.026633 6.335000 -0.026635 0.460145 -0.017041 0.460208 9 N -0.026659 -0.026635 6.335005 -0.017026 0.460193 0.460186 10 B 0.460201 0.460145 -0.017026 3.477632 -0.009031 -0.009021 11 B 0.460188 -0.017041 0.460193 -0.009031 3.477683 -0.009014 12 B -0.017047 0.460208 0.460186 -0.009021 -0.009014 3.477727 Mulliken atomic charges: 1 1 H 0.250388 2 H -0.086718 3 H 0.250379 4 H -0.086704 5 H 0.250379 6 H -0.086723 7 N -0.471002 8 N -0.470997 9 N -0.471034 10 B 0.307410 11 B 0.307349 12 B 0.307272 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220623 8 N -0.220617 9 N -0.220646 10 B 0.220706 11 B 0.220626 12 B 0.220554 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.188895 2 H -0.206369 3 H 0.188868 4 H -0.206390 5 H 0.188903 6 H -0.206392 7 N -0.820533 8 N -0.820561 9 N -0.820273 10 B 0.838020 11 B 0.837850 12 B 0.837982 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.631631 8 N -0.631694 9 N -0.631378 10 B 0.631631 11 B 0.631458 12 B 0.631613 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 476.2528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2420 YY= -33.2441 ZZ= -36.8213 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1938 YY= 1.1917 ZZ= -2.3855 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3678 YYY= -14.3249 ZZZ= 0.0000 XYY= 1.3678 XXY= 14.3262 XXZ= -0.0001 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8716 YYYY= -303.8526 ZZZZ= -36.6051 XXXY= 0.0031 XXXZ= -0.0005 YYYX= -0.0015 YYYZ= 0.0008 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2848 XXZZ= -61.7557 YYZZ= -61.7509 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 0.0001 N-N= 1.977453149109D+02 E-N=-9.594932691789D+02 KE= 2.403800917978D+02 Exact polarizability: 62.444 0.001 62.439 0.000 0.000 27.639 Approx polarizability: 84.827 0.000 84.819 0.000 0.000 40.289 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 --- -11.4295 -0.0009 -0.0006 -0.0006 9.1752 10.7940 Low frequencies --- 288.5045 290.3946 404.0141 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 -- 288.5044 290.3945 404.0137 Red. masses -- 2.9264 2.9236 1.9244 Frc consts -- 0.1435 0.1453 0.1851 IR Inten -- 0.0000 0.0000 23.6771 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 0.16 2 1 0.00 0.00 -0.07 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 0.25 0.00 0.00 -0.11 0.00 0.00 0.16 4 1 0.00 0.00 -0.56 0.00 0.00 -0.41 0.00 0.00 0.53 5 1 0.00 0.00 -0.03 0.00 0.00 0.27 0.00 0.00 0.16 6 1 0.00 0.00 0.63 0.00 0.00 -0.29 0.00 0.00 0.53 7 7 0.00 0.00 -0.02 0.00 0.00 0.24 0.00 0.00 -0.13 8 7 0.00 0.00 0.22 0.00 0.00 -0.10 0.00 0.00 -0.13 9 7 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 -0.13 10 5 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.10 11 5 0.00 0.00 0.21 0.00 0.00 -0.09 0.00 0.00 0.10 12 5 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.10 4 5 6 A A A Frequencies -- 525.1021 525.1845 708.6673 Red. masses -- 6.4522 6.4496 1.1571 Frc consts -- 1.0482 1.0481 0.3424 IR Inten -- 0.6355 0.6399 0.0006 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.05 0.00 0.23 0.24 0.00 0.00 0.00 0.70 2 1 0.22 -0.18 0.00 -0.13 -0.31 0.00 0.00 0.00 0.00 3 1 -0.31 0.18 0.00 0.10 0.15 0.00 0.00 0.00 -0.68 4 1 0.26 -0.10 0.00 -0.21 -0.27 0.00 0.00 0.00 -0.12 5 1 -0.16 0.19 0.00 0.09 0.31 0.00 0.00 0.00 -0.01 6 1 0.31 -0.18 0.00 -0.13 -0.22 0.00 0.00 0.00 0.11 7 7 0.15 0.20 0.00 -0.11 0.31 0.00 0.00 0.00 0.00 8 7 -0.33 0.17 0.00 -0.07 -0.17 0.00 0.00 0.00 0.06 9 7 -0.06 -0.23 0.00 0.32 0.10 0.00 0.00 0.00 -0.07 10 5 0.08 0.19 0.00 -0.30 -0.12 0.00 0.00 0.00 0.05 11 5 0.32 -0.17 0.00 0.05 0.12 0.00 0.00 0.00 -0.05 12 5 -0.10 -0.20 0.00 0.08 -0.30 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 710.6083 731.9342 864.4558 Red. masses -- 1.1575 1.2621 7.4063 Frc consts -- 0.3444 0.3984 3.2609 IR Inten -- 0.1897 59.7399 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.42 0.00 0.00 0.54 -0.35 -0.22 0.00 2 1 0.00 0.00 -0.14 0.00 0.00 0.07 0.00 -0.02 0.00 3 1 0.00 0.00 -0.44 0.00 0.00 0.54 0.36 -0.19 0.00 4 1 0.00 0.00 0.06 0.00 0.00 0.09 0.02 0.01 0.00 5 1 0.00 0.00 0.77 0.00 0.00 0.61 -0.01 0.41 0.00 6 1 0.00 0.00 0.07 0.00 0.00 0.08 -0.02 0.01 0.00 7 7 0.00 0.00 -0.08 0.00 0.00 0.02 -0.01 0.40 0.00 8 7 0.00 0.00 0.04 0.00 0.00 0.02 0.36 -0.19 0.00 9 7 0.00 0.00 0.03 0.00 0.00 0.03 -0.34 -0.21 0.00 10 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.01 0.00 0.00 11 5 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 12 5 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 927.3272 927.6638 936.8365 Red. masses -- 1.4796 1.4802 1.4557 Frc consts -- 0.7497 0.7505 0.7527 IR Inten -- 0.0188 0.0007 236.0160 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.27 2 1 0.00 0.00 -0.18 0.00 0.00 0.75 0.00 0.00 0.49 3 1 0.00 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 -0.28 4 1 0.00 0.00 -0.56 0.00 0.00 -0.54 0.00 0.00 0.50 5 1 0.00 0.00 -0.05 0.00 0.00 0.18 0.00 0.00 -0.28 6 1 0.00 0.00 0.75 0.00 0.00 -0.21 0.00 0.00 0.49 7 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 8 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 9 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 10 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 11 5 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 -0.10 12 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 13 14 15 A A A Frequencies -- 944.3627 944.7442 944.9303 Red. masses -- 1.6481 1.6710 5.4235 Frc consts -- 0.8660 0.8787 2.8532 IR Inten -- 0.0041 0.0040 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.08 0.00 0.11 -0.27 0.00 0.03 -0.06 0.00 2 1 0.39 -0.11 0.00 0.58 0.06 0.00 0.16 0.43 0.00 3 1 0.15 0.29 0.00 -0.09 0.03 0.00 -0.03 0.02 0.00 4 1 -0.27 0.21 0.00 0.31 -0.55 0.00 -0.28 -0.36 0.00 5 1 0.18 -0.07 0.00 0.27 0.06 0.00 0.08 0.00 0.00 6 1 0.32 0.62 0.00 -0.17 0.05 0.00 0.33 -0.16 0.00 7 7 0.03 -0.07 0.00 0.04 0.05 0.00 0.01 0.02 0.00 8 7 0.02 0.05 0.00 -0.08 0.04 0.00 -0.01 0.01 0.00 9 7 -0.08 -0.02 0.00 -0.01 -0.06 0.00 -0.01 -0.02 0.00 10 5 -0.12 -0.02 0.00 0.03 -0.10 0.00 -0.33 -0.23 0.00 11 5 0.04 0.10 0.00 -0.15 0.07 0.00 0.31 -0.16 0.00 12 5 0.06 -0.11 0.00 0.09 0.04 0.00 0.01 0.40 0.00 16 17 18 A A A Frequencies -- 1051.8167 1080.4519 1080.7535 Red. masses -- 1.0305 1.2590 1.2599 Frc consts -- 0.6717 0.8659 0.8671 IR Inten -- 0.0000 0.2023 0.2009 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.26 0.00 -0.23 0.31 0.00 0.23 -0.42 0.00 2 1 0.49 0.02 0.00 -0.18 -0.05 0.00 -0.48 0.00 0.00 3 1 -0.14 -0.27 0.00 0.29 0.53 0.00 0.01 0.10 0.00 4 1 -0.26 0.42 0.00 0.14 -0.30 0.00 -0.24 0.33 0.00 5 1 0.30 0.01 0.00 0.22 -0.03 0.00 0.57 0.03 0.00 6 1 -0.23 -0.43 0.00 -0.24 -0.46 0.00 -0.08 -0.05 0.00 7 7 0.02 0.00 0.00 0.04 -0.03 0.00 0.09 0.02 0.00 8 7 -0.01 -0.02 0.00 0.05 0.08 0.00 -0.02 0.03 0.00 9 7 -0.01 0.02 0.00 -0.05 0.04 0.00 0.02 -0.07 0.00 10 5 0.00 -0.01 0.00 -0.03 -0.03 0.00 -0.04 0.00 0.00 11 5 0.00 0.01 0.00 0.00 -0.02 0.00 -0.05 0.02 0.00 12 5 -0.01 0.00 0.00 -0.01 -0.05 0.00 -0.02 0.02 0.00 19 20 21 A A A Frequencies -- 1245.2827 1313.9573 1399.9414 Red. masses -- 4.3288 1.4699 1.9465 Frc consts -- 3.9550 1.4952 2.2476 IR Inten -- 0.0000 0.0003 10.7583 Atom AN X Y Z X Y Z X Y Z 1 1 0.20 -0.33 0.00 -0.27 0.43 0.00 -0.02 0.20 0.00 2 1 0.29 0.01 0.00 -0.25 -0.01 0.00 0.31 0.09 0.00 3 1 0.18 0.34 0.00 -0.24 -0.45 0.00 0.30 0.51 0.00 4 1 -0.15 0.24 0.00 0.13 -0.21 0.00 0.01 0.17 0.00 5 1 -0.38 -0.01 0.00 0.51 0.02 0.00 0.41 0.08 0.00 6 1 -0.14 -0.25 0.00 0.12 0.22 0.00 0.23 0.39 0.00 7 7 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.05 0.06 0.00 8 7 0.07 0.13 0.00 0.05 0.10 0.00 -0.02 -0.07 0.00 9 7 0.08 -0.12 0.00 0.06 -0.09 0.00 0.08 0.02 0.00 10 5 0.15 -0.24 0.00 0.01 -0.01 0.00 0.09 -0.01 0.00 11 5 0.14 0.25 0.00 0.01 0.01 0.00 -0.08 -0.18 0.00 12 5 -0.29 -0.01 0.00 -0.01 0.00 0.00 -0.14 0.05 0.00 22 23 24 A A A Frequencies -- 1400.3390 1492.0315 1492.3016 Red. masses -- 1.9492 4.2381 4.2302 Frc consts -- 2.2521 5.5587 5.5504 IR Inten -- 10.8833 494.0791 493.9075 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 -0.48 0.00 0.25 -0.26 0.00 -0.22 0.45 0.00 2 1 0.34 -0.06 0.00 0.11 -0.18 0.00 0.22 0.09 0.00 3 1 0.01 -0.16 0.00 -0.29 -0.53 0.00 0.06 -0.09 0.00 4 1 0.26 -0.36 0.00 -0.21 0.04 0.00 0.01 -0.23 0.00 5 1 0.45 -0.05 0.00 -0.26 0.08 0.00 -0.55 -0.06 0.00 6 1 0.04 -0.14 0.00 0.13 0.21 0.00 -0.16 0.11 0.00 7 7 -0.05 -0.06 0.00 0.12 0.09 0.00 0.26 -0.03 0.00 8 7 0.08 -0.02 0.00 0.13 0.25 0.00 0.09 -0.02 0.00 9 7 -0.02 0.07 0.00 -0.02 0.18 0.00 0.17 -0.17 0.00 10 5 -0.08 0.18 0.00 -0.04 -0.20 0.00 -0.20 0.13 0.00 11 5 0.09 0.01 0.00 -0.11 -0.24 0.00 -0.16 0.06 0.00 12 5 -0.15 -0.06 0.00 -0.11 -0.16 0.00 -0.24 0.07 0.00 25 26 27 A A A Frequencies -- 2641.2961 2641.4408 2651.2840 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5161 4.5166 4.5595 IR Inten -- 283.5182 283.5505 0.0302 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 2 1 -0.02 0.54 0.00 0.02 -0.61 0.00 -0.02 0.58 0.00 3 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 4 1 0.68 0.42 0.00 0.14 0.09 0.00 -0.48 -0.30 0.00 5 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.22 -0.12 0.00 0.68 -0.36 0.00 0.51 -0.27 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.07 -0.04 0.00 -0.01 -0.01 0.00 0.05 0.03 0.00 11 5 -0.02 0.01 0.00 -0.07 0.03 0.00 -0.05 0.03 0.00 12 5 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 3641.7995 3643.5330 3643.7679 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4143 8.4171 8.4181 IR Inten -- 0.3725 39.4500 39.6237 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 -0.27 0.00 0.25 0.15 0.00 0.68 0.42 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.57 -0.31 0.00 0.66 -0.35 0.00 0.13 -0.07 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.56 0.00 0.02 -0.60 0.00 -0.02 0.57 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 8 7 -0.04 0.02 0.00 -0.05 0.03 0.00 -0.01 0.01 0.00 9 7 0.03 0.02 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52716 342.57730 685.10446 X 0.99963 -0.02722 0.00000 Y 0.02722 0.99963 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25287 0.25283 0.12642 Rotational constants (GHZ): 5.26890 5.26813 2.63426 Zero-point vibrational energy 245801.0 (Joules/Mol) 58.74786 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.09 417.81 581.28 755.50 755.62 (Kelvin) 1019.61 1022.41 1053.09 1243.76 1334.22 1334.70 1347.90 1358.73 1359.27 1359.54 1513.33 1554.53 1554.96 1791.68 1890.49 2014.20 2014.77 2146.70 2147.09 3800.23 3800.44 3814.60 5239.73 5242.22 5242.56 Zero-point correction= 0.093621 (Hartree/Particle) Thermal correction to Energy= 0.098832 Thermal correction to Enthalpy= 0.099777 Thermal correction to Gibbs Free Energy= 0.065494 Sum of electronic and zero-point Energies= -242.590977 Sum of electronic and thermal Energies= -242.585765 Sum of electronic and thermal Enthalpies= -242.584821 Sum of electronic and thermal Free Energies= -242.619104 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.018 20.449 72.154 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.241 14.487 7.172 Vibration 1 0.685 1.695 1.483 Vibration 2 0.686 1.692 1.472 Vibration 3 0.769 1.461 0.948 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.749858D-30 -30.125021 -69.365424 Total V=0 0.865782D+13 12.937408 29.789484 Vib (Bot) 0.257436D-42 -42.589331 -98.065559 Vib (Bot) 1 0.663383D+00 -0.178236 -0.410403 Vib (Bot) 2 0.658388D+00 -0.181518 -0.417961 Vib (Bot) 3 0.439864D+00 -0.356681 -0.821289 Vib (Bot) 4 0.305955D+00 -0.514343 -1.184318 Vib (Bot) 5 0.305883D+00 -0.514444 -1.184551 Vib (V=0) 0.297234D+01 0.473098 1.089349 Vib (V=0) 1 0.133071D+01 0.124083 0.285712 Vib (V=0) 2 0.132673D+01 0.122781 0.282714 Vib (V=0) 3 0.116594D+01 0.066677 0.153531 Vib (V=0) 4 0.108618D+01 0.035902 0.082668 Vib (V=0) 5 0.108614D+01 0.035887 0.082634 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101497D+06 5.006452 11.527781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009779 0.000009719 0.000000427 2 1 -0.000005393 0.000116380 -0.000000947 3 1 -0.000008591 -0.000000097 0.000000125 4 1 -0.000091174 -0.000065930 -0.000000613 5 1 -0.000006542 -0.000006882 0.000000490 6 1 0.000102871 -0.000050023 -0.000000184 7 7 -0.000036469 -0.000000329 0.000000778 8 7 0.000033036 -0.000051335 -0.000001687 9 7 -0.000006611 0.000020638 -0.000000736 10 5 0.000195261 0.000130193 0.000000791 11 5 -0.000205798 0.000078965 -0.000001417 12 5 0.000039189 -0.000181298 0.000002974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205798 RMS 0.000071353 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 --- 0.00856 0.00866 0.01374 0.02650 0.03929 Eigenvalues --- 0.03931 0.04349 0.04709 0.04727 0.05457 Eigenvalues --- 0.05461 0.08140 0.08144 0.13848 0.16549 Eigenvalues --- 0.16599 0.17011 0.17470 0.22386 0.32876 Eigenvalues --- 0.32896 0.60009 0.60021 0.71567 0.74212 Eigenvalues --- 0.99787 0.99842 1.15141 1.15161 1.15393 Angle between quadratic step and forces= 37.97 degrees. Linear search not attempted -- first point. TrRot= 0.000010 -0.000003 0.000002 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.88808 -0.00001 0.00000 -0.00006 -0.00004 3.88804 Y1 2.40482 0.00001 0.00000 0.00012 0.00010 2.40492 Z1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X2 -0.15164 -0.00001 0.00000 -0.00007 -0.00004 -0.15169 Y2 4.99741 0.00012 0.00000 0.00037 0.00037 4.99779 Z2 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 X3 -4.02663 -0.00001 0.00000 0.00012 0.00014 -4.02649 Y3 2.16477 0.00000 0.00000 -0.00020 -0.00018 2.16459 Z3 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 X4 -4.25236 -0.00009 0.00000 -0.00012 -0.00012 -4.25247 Y4 -2.63012 -0.00007 0.00000 -0.00016 -0.00014 -2.63027 Z4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X5 0.13884 -0.00001 0.00000 -0.00018 -0.00019 0.13865 Y5 -4.56932 -0.00001 0.00000 -0.00012 -0.00012 -4.56944 Z5 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 X6 4.40382 0.00010 0.00000 0.00013 0.00013 4.40395 Y6 -2.36761 -0.00005 0.00000 0.00001 -0.00001 -2.36762 Z6 0.00007 0.00000 0.00000 -0.00007 -0.00006 0.00001 X7 0.08083 -0.00004 0.00000 -0.00010 -0.00010 0.08072 Y7 -2.66215 0.00000 0.00000 -0.00012 -0.00012 -2.66227 Z7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 X8 -2.34611 0.00003 0.00000 0.00019 0.00021 -2.34591 Y8 1.26116 -0.00005 0.00000 -0.00009 -0.00008 1.26108 Z8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X9 2.26534 -0.00001 0.00000 -0.00002 0.00000 2.26534 Y9 1.40112 0.00002 0.00000 0.00008 0.00007 1.40119 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -2.33198 0.00020 0.00000 0.00027 0.00028 -2.33171 Y10 -1.44240 0.00013 0.00000 0.00014 0.00014 -1.44226 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 2.41511 -0.00021 0.00000 -0.00038 -0.00038 2.41473 Y11 -1.29822 0.00008 0.00000 0.00010 0.00009 -1.29814 Z11 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 X12 -0.08323 0.00004 0.00000 0.00011 0.00013 -0.08310 Y12 2.74045 -0.00018 0.00000 -0.00011 -0.00011 2.74034 Z12 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.386965D-07 Optimization completed. -- Stationary point found. 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FIRE HYDRANT. -- PROF. LEN SHAPIRO, NDSU Job cpu time: 0 days 0 hours 5 minutes 20.2 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 14:22:41 2012.