Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73467/Gau-24021.inp -scrdir=/home/scan-user-1/run/73467/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24022. 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. 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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 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 28-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3929703.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; ------------------ BORAZINE frequency ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 2.05969 1.26901 -0.00001 H -0.07566 2.64465 -0.00001 H -2.12881 1.14924 0.00001 H -2.25266 -1.3879 0.00002 H 0.06928 -2.4181 -0.00002 H 2.32823 -1.25693 0.00004 N 0.04033 -1.40882 -0.00001 N -1.24035 0.66953 0.00001 N 1.20005 0.73936 0. B 1.27683 -0.68921 0.00001 B -0.04153 1.45026 -0.00001 B -1.23535 -0.76114 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 2.059689 1.269006 -0.000006 2 1 0 -0.075660 2.644653 -0.000011 3 1 0 -2.128809 1.149243 0.000013 4 1 0 -2.252661 -1.387896 0.000017 5 1 0 0.069278 -2.418103 -0.000022 6 1 0 2.328225 -1.256927 0.000038 7 7 0 0.040327 -1.408822 -0.000014 8 7 0 -1.240349 0.669531 0.000010 9 7 0 1.200052 0.739359 0.000000 10 5 0 1.276826 -0.689206 0.000013 11 5 0 -0.041526 1.450257 -0.000014 12 5 0 -1.235353 -0.761143 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540102 0.000000 3 H 4.190210 2.540014 0.000000 4 H 5.065125 4.582661 2.540160 0.000000 5 H 4.190049 5.064830 4.190172 2.540222 0.000000 6 H 2.540167 4.582684 5.065057 4.582758 2.539916 7 N 3.353891 4.055134 3.353930 2.293083 1.009696 8 N 3.354045 2.292947 1.009695 2.292985 3.353894 9 N 1.009704 2.292943 3.354001 4.055421 3.353836 10 B 2.108902 3.597754 3.870174 3.597978 2.108852 11 B 2.109018 1.194884 2.108876 3.597809 3.869947 12 B 3.870246 3.597824 2.108990 1.194879 2.108928 6 7 8 9 10 6 H 0.000000 7 N 2.292935 0.000000 8 N 4.055362 2.441246 0.000000 9 N 2.293018 2.441238 2.441400 0.000000 10 B 1.194884 1.430656 2.860478 1.430627 0.000000 11 B 3.597856 2.860250 1.430633 1.430696 2.513037 12 B 3.597901 1.430681 1.430683 2.860543 2.513209 11 12 11 B 0.000000 12 B 2.513068 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 2.060090 1.268355 -0.000006 2 1 0 -0.074824 2.644677 -0.000011 3 1 0 -2.128446 1.149916 0.000013 4 1 0 -2.253100 -1.387183 0.000017 5 1 0 0.068513 -2.418125 -0.000022 6 1 0 2.327827 -1.257663 0.000038 7 7 0 0.039881 -1.408834 -0.000014 8 7 0 -1.240137 0.669923 0.000010 9 7 0 1.200286 0.738980 0.000000 10 5 0 1.276608 -0.689610 0.000013 11 5 0 -0.041067 1.450270 -0.000014 12 5 0 -1.235594 -0.760752 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688995 5.2681287 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 197.7453144362 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=27462724. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684597894 A.U. after 12 cycles Convg = 0.3019D-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 4.38D-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 3.76D-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 -- 0.12496 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 0.88502 0.88913 Alpha virt. eigenvalues -- 0.88914 1.02090 1.07219 1.07222 1.09347 Alpha virt. eigenvalues -- 1.11089 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 -- 1.80267 1.80268 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93280 1.93286 1.98915 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 2.90057 2.90061 Alpha virt. eigenvalues -- 2.90136 3.11337 3.14828 3.14830 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 0.455270 -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 0.455292 -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 0.455301 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779585 7 N 0.002243 -0.000062 0.002242 -0.037317 0.356193 -0.037331 8 N 0.002242 -0.037335 0.356197 -0.037331 0.002242 -0.000062 9 N 0.356206 -0.037336 0.002241 -0.000062 0.002242 -0.037323 10 B -0.030045 0.002908 0.000832 0.002907 -0.030047 0.383118 11 B -0.030036 0.383129 -0.030052 0.002907 0.000833 0.002906 12 B 0.000831 0.002907 -0.030037 0.383123 -0.030044 0.002908 7 8 9 10 11 12 1 H 0.002243 0.002242 0.356206 -0.030045 -0.030036 0.000831 2 H -0.000062 -0.037335 -0.037336 0.002908 0.383129 0.002907 3 H 0.002242 0.356197 0.002241 0.000832 -0.030052 -0.030037 4 H -0.037317 -0.037331 -0.000062 0.002907 0.002907 0.383123 5 H 0.356193 0.002242 0.002242 -0.030047 0.000833 -0.030044 6 H -0.037331 -0.000062 -0.037323 0.383118 0.002906 0.002908 7 N 6.334980 -0.026637 -0.026659 0.460188 -0.017046 0.460201 8 N -0.026637 6.334996 -0.026637 -0.017040 0.460208 0.460147 9 N -0.026659 -0.026637 6.335002 0.460193 0.460186 -0.017026 10 B 0.460188 -0.017040 0.460193 3.477683 -0.009012 -0.009030 11 B -0.017046 0.460208 0.460186 -0.009012 3.477731 -0.009018 12 B 0.460201 0.460147 -0.017026 -0.009030 -0.009018 3.477636 Mulliken atomic charges: 1 1 H 0.250387 2 H -0.086718 3 H 0.250380 4 H -0.086704 5 H 0.250379 6 H -0.086723 7 N -0.470994 8 N -0.470991 9 N -0.471026 10 B 0.307345 11 B 0.307265 12 B 0.307401 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220616 8 N -0.220611 9 N -0.220639 10 B 0.220622 11 B 0.220547 12 B 0.220697 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.188894 2 H -0.206367 3 H 0.188868 4 H -0.206389 5 H 0.188903 6 H -0.206393 7 N -0.820525 8 N -0.820550 9 N -0.820285 10 B 0.837850 11 B 0.837985 12 B 0.838010 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 -0.631622 8 N -0.631682 9 N -0.631391 10 B 0.631457 11 B 0.631617 12 B 0.631621 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= -1.2197 YYY= -14.3382 ZZZ= 0.0000 XYY= 1.2197 XXY= 14.3396 XXZ= -0.0001 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8715 YYYY= -303.8526 ZZZZ= -36.6051 XXXY= 0.0030 XXXZ= -0.0005 YYYX= -0.0016 YYYZ= 0.0008 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2849 XXZZ= -61.7557 YYZZ= -61.7510 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 0.0001 N-N= 1.977453144362D+02 E-N=-9.594932651662D+02 KE= 2.403800907176D+02 Exact polarizability: 62.444 0.000 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 --- -11.1123 -0.0005 0.0003 0.0008 8.6668 11.2356 Low frequencies --- 288.5023 290.4097 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 -- 288.5022 290.4095 404.0136 Red. masses -- 2.9264 2.9236 1.9244 Frc consts -- 0.1435 0.1453 0.1851 IR Inten -- 0.0000 0.0000 23.6788 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 0.16 2 1 0.00 0.00 -0.06 0.00 0.00 0.69 0.00 0.00 0.53 3 1 0.00 0.00 0.24 0.00 0.00 -0.11 0.00 0.00 0.16 4 1 0.00 0.00 -0.57 0.00 0.00 -0.40 0.00 0.00 0.53 5 1 0.00 0.00 -0.02 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 0.20 0.00 0.00 -0.09 0.00 0.00 0.10 11 5 0.00 0.00 -0.02 0.00 0.00 0.22 0.00 0.00 0.10 12 5 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.10 4 5 6 A A A Frequencies -- 525.0911 525.1713 708.6381 Red. masses -- 6.4523 6.4497 1.1572 Frc consts -- 1.0482 1.0481 0.3424 IR Inten -- 0.6359 0.6397 0.0005 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.04 0.00 0.23 0.24 0.00 0.00 0.00 0.70 2 1 -0.22 0.18 0.00 -0.12 -0.31 0.00 0.00 0.00 0.00 3 1 0.31 -0.18 0.00 0.09 0.15 0.00 0.00 0.00 -0.69 4 1 -0.26 0.10 0.00 -0.20 -0.27 0.00 0.00 0.00 -0.12 5 1 0.16 -0.18 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 -0.10 0.31 0.00 0.00 0.00 0.00 8 7 0.32 -0.17 0.00 -0.08 -0.16 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 -0.06 10 5 -0.32 0.17 0.00 0.05 0.12 0.00 0.00 0.00 -0.05 11 5 0.11 0.19 0.00 0.08 -0.30 0.00 0.00 0.00 0.00 12 5 -0.09 -0.19 0.00 -0.30 -0.11 0.00 0.00 0.00 0.05 7 8 9 A A A Frequencies -- 710.6145 731.9225 864.4556 Red. masses -- 1.1575 1.2621 7.4063 Frc consts -- 0.3444 0.3984 3.2609 IR Inten -- 0.1971 59.7331 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 -0.35 -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 0.06 0.00 0.00 -0.09 0.00 -0.01 0.00 12 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.01 0.00 0.00 10 11 12 A A A Frequencies -- 927.3315 927.6649 936.8391 Red. masses -- 1.4796 1.4802 1.4557 Frc consts -- 0.7497 0.7505 0.7527 IR Inten -- 0.0152 0.0003 236.0164 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 -0.27 2 1 0.00 0.00 -0.16 0.00 0.00 0.76 0.00 0.00 0.49 3 1 0.00 0.00 0.17 0.00 0.00 -0.06 0.00 0.00 -0.28 4 1 0.00 0.00 -0.57 0.00 0.00 -0.52 0.00 0.00 0.50 5 1 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 -0.28 6 1 0.00 0.00 0.74 0.00 0.00 -0.23 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 0.02 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 -0.16 0.00 0.00 0.05 0.00 0.00 -0.10 11 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 12 5 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 -0.10 13 14 15 A A A Frequencies -- 944.3709 944.7335 944.9305 Red. masses -- 1.6483 1.6612 5.5290 Frc consts -- 0.8661 0.8736 2.9087 IR Inten -- 0.0041 0.0040 0.0001 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.09 0.00 0.11 -0.27 0.00 0.03 -0.05 0.00 2 1 0.37 -0.11 0.00 0.59 0.06 0.00 0.13 0.42 0.00 3 1 0.15 0.29 0.00 -0.09 0.04 0.00 -0.02 0.02 0.00 4 1 -0.27 0.22 0.00 0.29 -0.55 0.00 -0.30 -0.33 0.00 5 1 0.17 -0.08 0.00 0.27 0.06 0.00 0.07 0.00 0.00 6 1 0.33 0.62 0.00 -0.15 0.06 0.00 0.35 -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 0.04 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 0.04 0.10 0.00 -0.14 0.07 0.00 0.32 -0.17 0.00 11 5 0.06 -0.12 0.00 0.09 0.05 0.00 0.01 0.40 0.00 12 5 -0.12 -0.01 0.00 0.02 -0.10 0.00 -0.34 -0.23 0.00 16 17 18 A A A Frequencies -- 1051.8247 1080.4538 1080.7509 Red. masses -- 1.0305 1.2590 1.2599 Frc consts -- 0.6717 0.8659 0.8670 IR Inten -- 0.0000 0.2022 0.2007 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.26 0.00 -0.24 0.33 0.00 0.22 -0.41 0.00 2 1 0.49 0.01 0.00 -0.17 -0.05 0.00 -0.49 0.00 0.00 3 1 -0.14 -0.27 0.00 0.29 0.53 0.00 0.02 0.12 0.00 4 1 -0.26 0.42 0.00 0.14 -0.31 0.00 -0.23 0.32 0.00 5 1 0.30 0.01 0.00 0.20 -0.03 0.00 0.58 0.03 0.00 6 1 -0.23 -0.43 0.00 -0.23 -0.45 0.00 -0.09 -0.06 0.00 7 7 0.02 0.00 0.00 0.03 -0.03 0.00 0.09 0.01 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 -0.06 0.04 0.00 0.02 -0.07 0.00 10 5 0.00 0.01 0.00 0.00 -0.03 0.00 -0.05 0.02 0.00 11 5 -0.01 0.00 0.00 -0.01 -0.05 0.00 -0.02 0.02 0.00 12 5 0.00 -0.01 0.00 -0.03 -0.03 0.00 -0.04 0.00 0.00 19 20 21 A A A Frequencies -- 1245.2771 1313.9528 1399.9516 Red. masses -- 4.3290 1.4699 1.9465 Frc consts -- 3.9552 1.4951 2.2477 IR Inten -- 0.0000 0.0003 10.7561 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 -0.08 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 0.01 0.00 -0.41 -0.08 0.00 6 1 -0.14 -0.25 0.00 0.12 0.21 0.00 -0.24 -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 -0.13 0.00 0.06 -0.09 0.00 -0.08 -0.02 0.00 10 5 0.14 0.25 0.00 0.01 0.01 0.00 0.08 0.18 0.00 11 5 -0.29 -0.01 0.00 -0.01 0.00 0.00 0.14 -0.05 0.00 12 5 0.15 -0.24 0.00 0.01 -0.01 0.00 -0.09 0.01 0.00 22 23 24 A A A Frequencies -- 1400.3160 1492.0277 1492.2999 Red. masses -- 1.9491 4.2382 4.2300 Frc consts -- 2.2519 5.5588 5.5502 IR Inten -- 10.8793 494.0868 493.9015 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 -0.48 0.00 0.26 -0.28 0.00 -0.20 0.44 0.00 2 1 0.34 -0.06 0.00 0.10 -0.18 0.00 0.23 0.08 0.00 3 1 0.01 -0.16 0.00 -0.30 -0.52 0.00 0.04 -0.12 0.00 4 1 0.26 -0.36 0.00 -0.21 0.05 0.00 0.00 -0.23 0.00 5 1 0.45 -0.05 0.00 -0.23 0.08 0.00 -0.56 -0.05 0.00 6 1 0.04 -0.14 0.00 0.14 0.20 0.00 -0.16 0.12 0.00 7 7 -0.05 -0.06 0.00 0.10 0.09 0.00 0.26 -0.03 0.00 8 7 0.08 -0.02 0.00 0.12 0.25 0.00 0.10 -0.01 0.00 9 7 -0.02 0.07 0.00 -0.03 0.19 0.00 0.17 -0.16 0.00 10 5 0.09 0.00 0.00 -0.10 -0.24 0.00 -0.17 0.05 0.00 11 5 -0.15 -0.06 0.00 -0.09 -0.16 0.00 -0.25 0.06 0.00 12 5 -0.08 0.18 0.00 -0.03 -0.21 0.00 -0.20 0.12 0.00 25 26 27 A A A Frequencies -- 2641.3080 2641.4386 2651.2887 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5161 4.5166 4.5596 IR Inten -- 283.5236 283.5524 0.0247 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 0.55 0.00 0.01 -0.60 0.00 -0.02 0.57 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 0.16 0.10 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 0.20 -0.11 0.00 0.68 -0.37 0.00 0.51 -0.28 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 -0.02 0.01 0.00 -0.07 0.03 0.00 -0.05 0.03 0.00 11 5 0.00 -0.05 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 12 5 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.05 0.03 0.00 28 29 30 A A A Frequencies -- 3641.7895 3643.5266 3643.7495 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4143 8.4170 8.4180 IR Inten -- 0.3444 39.4507 39.6497 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 -0.27 0.00 0.27 0.16 0.00 0.67 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 -0.36 0.00 0.11 -0.06 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 0.55 0.00 0.02 -0.58 0.00 -0.02 0.59 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 -- 342.52717 342.57728 685.10445 X 0.99962 -0.02749 0.00000 Y 0.02749 0.99962 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 245800.6 (Joules/Mol) 58.74774 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.09 417.83 581.28 755.49 755.60 (Kelvin) 1019.57 1022.41 1053.07 1243.76 1334.22 1334.70 1347.90 1358.74 1359.26 1359.54 1513.34 1554.53 1554.96 1791.67 1890.48 2014.22 2014.74 2146.69 2147.08 3800.25 3800.44 3814.61 5239.72 5242.22 5242.54 Zero-point correction= 0.093620 (Hartree/Particle) Thermal correction to Energy= 0.098832 Thermal correction to Enthalpy= 0.099776 Thermal correction to Gibbs Free Energy= 0.065494 Sum of electronic and zero-point Energies= -242.590977 Sum of electronic and thermal Energies= -242.585766 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 0.750002D-30 -30.124937 -69.365232 Total V=0 0.865777D+13 12.937406 29.789479 Vib (Bot) 0.257485D-42 -42.589248 -98.065367 Vib (Bot) 1 0.663389D+00 -0.178232 -0.410394 Vib (Bot) 2 0.658348D+00 -0.181544 -0.418021 Vib (Bot) 3 0.439864D+00 -0.356681 -0.821289 Vib (Bot) 4 0.305964D+00 -0.514329 -1.184287 Vib (Bot) 5 0.305895D+00 -0.514428 -1.184514 Vib (V=0) 0.297232D+01 0.473096 1.089344 Vib (V=0) 1 0.133071D+01 0.124085 0.285715 Vib (V=0) 2 0.132669D+01 0.122771 0.282690 Vib (V=0) 3 0.116594D+01 0.066678 0.153531 Vib (V=0) 4 0.108619D+01 0.035904 0.082673 Vib (V=0) 5 0.108615D+01 0.035890 0.082639 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 -0.000009001 0.000010493 0.000000427 2 1 -0.000005392 0.000116397 -0.000000947 3 1 -0.000007626 0.000000112 0.000000125 4 1 -0.000091334 -0.000065775 -0.000000613 5 1 -0.000006258 -0.000006519 0.000000490 6 1 0.000102807 -0.000050155 -0.000000184 7 7 -0.000035101 -0.000001107 0.000000778 8 7 0.000032049 -0.000048407 -0.000001687 9 7 -0.000010955 0.000019326 -0.000000736 10 5 -0.000205589 0.000078481 -0.000001417 11 5 0.000039287 -0.000180497 0.000002974 12 5 0.000197112 0.000127651 0.000000791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205589 RMS 0.000071195 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 --- 0.05460 0.08140 0.08143 0.13848 0.16549 Eigenvalues --- 0.16599 0.17010 0.17470 0.22386 0.32877 Eigenvalues --- 0.32895 0.60009 0.60021 0.71567 0.74211 Eigenvalues --- 0.99787 0.99840 1.15140 1.15159 1.15393 Angle between quadratic step and forces= 38.13 degrees. Linear search not attempted -- first point. TrRot= 0.000009 -0.000004 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 3.89225 -0.00001 0.00000 -0.00007 -0.00005 3.89219 Y1 2.39807 0.00001 0.00000 0.00011 0.00009 2.39817 Z1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X2 -0.14298 -0.00001 0.00000 -0.00007 -0.00004 -0.14301 Y2 4.99767 0.00012 0.00000 0.00038 0.00038 4.99805 Z2 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 X3 -4.02287 -0.00001 0.00000 0.00012 0.00014 -4.02273 Y3 2.17175 0.00000 0.00000 -0.00019 -0.00018 2.17158 Z3 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 X4 -4.25691 -0.00009 0.00000 -0.00011 -0.00011 -4.25702 Y4 -2.62274 -0.00007 0.00000 -0.00015 -0.00014 -2.62288 Z4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 X5 0.13092 -0.00001 0.00000 -0.00018 -0.00019 0.13073 Y5 -4.56955 -0.00001 0.00000 -0.00013 -0.00013 -4.56968 Z5 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 X6 4.39971 0.00010 0.00000 0.00013 0.00013 4.39984 Y6 -2.37525 -0.00005 0.00000 0.00001 -0.00001 -2.37526 Z6 0.00007 0.00000 0.00000 -0.00007 -0.00006 0.00001 X7 0.07621 -0.00004 0.00000 -0.00009 -0.00010 0.07611 Y7 -2.66229 0.00000 0.00000 -0.00013 -0.00013 -2.66242 Z7 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 X8 -2.34392 0.00003 0.00000 0.00019 0.00020 -2.34372 Y8 1.26523 -0.00005 0.00000 -0.00008 -0.00007 1.26516 Z8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 X9 2.26777 -0.00001 0.00000 -0.00003 -0.00002 2.26775 Y9 1.39719 0.00002 0.00000 0.00008 0.00006 1.39725 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.41285 -0.00021 0.00000 -0.00038 -0.00038 2.41247 Y10 -1.30241 0.00008 0.00000 0.00010 0.00008 -1.30233 Z10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 X11 -0.07847 0.00004 0.00000 0.00010 0.00012 -0.07835 Y11 2.74059 -0.00018 0.00000 -0.00010 -0.00010 2.74049 Z11 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 X12 -2.33448 0.00020 0.00000 0.00028 0.00028 -2.33419 Y12 -1.43835 0.00013 0.00000 0.00014 0.00014 -1.43821 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.382669D-07 Optimization completed. -- Stationary point found. 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CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 5 minutes 31.4 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 10:42:55 2013.