Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71689/Gau-15415.inp -scrdir=/home/scan-user-1/run/71689/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15416. 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 8-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3808606.cx1b/rwf ------------------------------------------------ # 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=-5/1,2,3; 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; ----------------- BORAZINE_FREQ_AVC ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.14505 -1.39063 0.00046 H 1.38746 -1.58749 0.00138 H 2.48347 0.70402 0.00026 H 1.38772 2.99563 -0.00154 H -1.14485 2.79903 -0.00221 H -2.58155 0.70429 -0.00132 B 0.79017 1.96078 -0.00106 B 0.79004 -0.55257 0.00054 B -1.38657 0.70421 -0.00094 N -0.6401 -0.51618 0.00006 N 1.47371 0.70407 -0.00005 N -0.63997 1.92454 -0.00149 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 -1.145052 -1.390629 0.000461 2 1 0 1.387461 -1.587493 0.001379 3 1 0 2.483474 0.704024 0.000260 4 1 0 1.387718 2.995627 -0.001540 5 1 0 -1.144848 2.799026 -0.002209 6 1 0 -2.581548 0.704288 -0.001317 7 5 0 0.790166 1.960776 -0.001062 8 5 0 0.790042 -0.552567 0.000536 9 5 0 -1.386565 0.704212 -0.000941 10 7 0 -0.640103 -0.516181 0.000062 11 7 0 1.473711 0.704066 -0.000052 12 7 0 -0.639973 1.924537 -0.001488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540153 0.000000 3 H 4.189722 2.540137 0.000000 4 H 5.064995 4.583121 2.540104 0.000000 5 H 4.189656 5.064993 4.189721 2.540186 0.000000 6 H 2.540118 4.583154 5.065022 4.583155 2.540086 7 B 3.870011 3.598191 2.108725 1.194983 2.108778 8 B 2.108776 1.194982 2.108728 3.598180 3.870011 9 B 2.108717 3.598213 3.870039 3.598226 2.108714 10 N 1.009769 2.293191 3.353451 4.055226 3.353412 11 N 3.353456 2.293182 1.009763 2.293174 3.353463 12 N 3.353421 4.055225 3.353442 2.293200 1.009767 6 7 8 9 10 6 H 0.000000 7 B 3.598224 0.000000 8 B 3.598237 2.513344 0.000000 9 B 1.194983 2.513386 2.513387 0.000000 10 N 2.293198 2.860242 1.430608 1.430582 0.000000 11 N 4.055259 1.430578 1.430570 2.860276 2.440740 12 N 2.293190 1.430598 2.860243 1.430592 2.440718 11 12 11 N 0.000000 12 N 2.440740 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2692394 5.2690665 2.6345765 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7552942949 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. Symmetry not used in FoFCou. 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=27462562. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 241 IAlg= 4 N= 120 NDim= 120 NE2= 13978601 trying DSYEV. SCF Done: E(RB3LYP) = -242.684597870 A.U. after 12 cycles Convg = 0.3594D-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 3.45D+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 1.99D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.94D-05. 27 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.39D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.21D-14 3.91D-08. Inverted reduced A of dimension 210 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. ********************************************************************** Alpha occ. eigenvalues -- -14.31544 -14.31543 -14.31543 -6.74678 -6.74677 Alpha occ. eigenvalues -- -6.74677 -0.88855 -0.83512 -0.83511 -0.55129 Alpha occ. eigenvalues -- -0.52458 -0.52457 -0.43392 -0.43391 -0.43199 Alpha occ. eigenvalues -- -0.38650 -0.36132 -0.32000 -0.32000 -0.27590 Alpha occ. eigenvalues -- -0.27588 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08956 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12500 0.16898 0.19638 0.19640 0.24245 Alpha virt. eigenvalues -- 0.27176 0.27177 0.28702 0.34575 0.34578 Alpha virt. eigenvalues -- 0.42105 0.45497 0.45497 0.47908 0.47912 Alpha virt. eigenvalues -- 0.50090 0.55302 0.55303 0.63685 0.67024 Alpha virt. eigenvalues -- 0.76385 0.76392 0.79022 0.79024 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87415 0.88021 0.88504 0.88904 Alpha virt. eigenvalues -- 0.88905 1.02088 1.07239 1.07241 1.09348 Alpha virt. eigenvalues -- 1.11047 1.12919 1.20948 1.20949 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30873 1.30873 1.31040 1.42174 Alpha virt. eigenvalues -- 1.42175 1.49858 1.66288 1.74484 1.74484 Alpha virt. eigenvalues -- 1.80255 1.80259 1.84787 1.84789 1.91399 Alpha virt. eigenvalues -- 1.93280 1.93282 1.98899 2.14883 2.14884 Alpha virt. eigenvalues -- 2.29923 2.32516 2.33072 2.33074 2.34730 Alpha virt. eigenvalues -- 2.34731 2.35641 2.37698 2.37700 2.44106 Alpha virt. eigenvalues -- 2.47251 2.49642 2.49643 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71117 2.71119 2.73524 2.90067 2.90069 Alpha virt. eigenvalues -- 2.90145 3.11289 3.14821 3.14822 3.15236 Alpha virt. eigenvalues -- 3.44245 3.44247 3.56541 3.62928 3.62929 Alpha virt. eigenvalues -- 4.02027 4.16607 4.16611 4.31365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455396 -0.003447 -0.000108 0.000008 -0.000108 -0.003448 2 H -0.003447 0.779472 -0.003447 -0.000098 0.000008 -0.000098 3 H -0.000108 -0.003447 0.455399 -0.003447 -0.000108 0.000008 4 H 0.000008 -0.000098 -0.003447 0.779473 -0.003447 -0.000098 5 H -0.000108 0.000008 -0.000108 -0.003447 0.455396 -0.003448 6 H -0.003448 -0.000098 0.000008 -0.000098 -0.003448 0.779447 7 B 0.000832 0.002905 -0.030056 0.383127 -0.030048 0.002904 8 B -0.030048 0.383127 -0.030056 0.002905 0.000832 0.002904 9 B -0.030057 0.002904 0.000833 0.002904 -0.030057 0.383137 10 N 0.356158 -0.037296 0.002246 -0.000062 0.002247 -0.037294 11 N 0.002246 -0.037294 0.356157 -0.037295 0.002247 -0.000062 12 N 0.002247 -0.000062 0.002246 -0.037294 0.356158 -0.037296 7 8 9 10 11 12 1 H 0.000832 -0.030048 -0.030057 0.356158 0.002246 0.002247 2 H 0.002905 0.383127 0.002904 -0.037296 -0.037294 -0.000062 3 H -0.030056 -0.030056 0.000833 0.002246 0.356157 0.002246 4 H 0.383127 0.002905 0.002904 -0.000062 -0.037295 -0.037294 5 H -0.030048 0.000832 -0.030057 0.002247 0.002247 0.356158 6 H 0.002904 0.002904 0.383137 -0.037294 -0.000062 -0.037296 7 B 3.477738 -0.009032 -0.009026 -0.017032 0.460230 0.460201 8 B -0.009032 3.477738 -0.009026 0.460194 0.460237 -0.017032 9 B -0.009026 -0.009026 3.477841 0.460234 -0.017041 0.460227 10 N -0.017032 0.460194 0.460234 6.334963 -0.026721 -0.026739 11 N 0.460230 0.460237 -0.017041 -0.026721 6.334851 -0.026721 12 N 0.460201 -0.017032 0.460227 -0.026739 -0.026721 6.334963 Mulliken atomic charges: 1 1 H 0.250328 2 H -0.086674 3 H 0.250333 4 H -0.086674 5 H 0.250328 6 H -0.086655 7 B 0.307257 8 B 0.307257 9 B 0.307127 10 N -0.470897 11 N -0.470833 12 N -0.470897 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220583 8 B 0.220584 9 B 0.220472 10 N -0.220570 11 N -0.220500 12 N -0.220570 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.188708 2 H -0.206330 3 H 0.188774 4 H -0.206331 5 H 0.188709 6 H -0.206275 7 B 0.837873 8 B 0.837872 9 B 0.837959 10 N -0.820298 11 N -0.820363 12 N -0.820299 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 B 0.631542 8 B 0.631542 9 B 0.631684 10 N -0.631590 11 N -0.631588 12 N -0.631590 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 551.1983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2425 YY= -33.2429 ZZ= -36.8213 XY= 0.0002 XZ= 0.0011 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1931 YY= 1.1927 ZZ= -2.3858 XY= 0.0002 XZ= 0.0011 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9444 YYY= -70.2209 ZZZ= 0.0543 XYY= -16.5264 XXY= -23.4094 XXZ= 0.0209 XZZ= -2.3761 YZZ= -25.9274 YYZ= 0.0086 XYZ= 0.0098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -300.9857 YYYY= -402.7507 ZZZZ= -36.6054 XXXY= 5.5935 XXXZ= -0.0401 YYYX= -34.9108 YYYZ= 0.0968 ZZZX= -0.0429 ZZZY= 0.1328 XXYY= -119.7680 XXZZ= -61.9046 YYZZ= -80.0055 XXYZ= 0.0410 YYXZ= 0.0089 ZZXY= -1.6731 N-N= 1.977552942949D+02 E-N=-9.595140193730D+02 KE= 2.403805522252D+02 Exact polarizability: 62.446 0.000 62.447 0.011 -0.022 27.641 Approx polarizability: 84.828 0.000 84.829 0.014 -0.028 40.293 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 --- -9.5775 -0.0008 -0.0005 0.0002 3.6840 11.3544 Low frequencies --- 288.6082 290.5790 404.6112 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 -- 288.6081 290.5790 404.6107 Red. masses -- 2.9279 2.9252 1.9267 Frc consts -- 0.1437 0.1455 0.1858 IR Inten -- 0.0000 0.0000 23.6100 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.23 0.00 0.00 -0.13 0.00 0.00 0.16 2 1 0.00 0.00 0.60 0.00 0.00 -0.35 0.00 0.00 0.53 3 1 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.16 4 1 0.00 0.00 -0.60 0.00 0.00 -0.35 0.00 0.00 0.53 5 1 0.00 0.00 0.23 0.00 0.00 -0.13 0.00 0.00 0.16 6 1 0.00 0.00 0.00 0.00 0.00 0.70 0.00 0.00 0.53 7 5 0.00 0.00 -0.20 0.00 0.00 -0.11 0.00 0.00 0.10 8 5 0.00 0.00 0.20 0.00 0.00 -0.11 0.00 0.00 0.10 9 5 0.00 0.00 0.00 0.00 0.00 0.23 0.00 0.00 0.10 10 7 0.00 0.00 -0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 11 7 0.00 0.00 0.00 0.00 0.00 0.24 0.00 0.00 -0.13 12 7 0.00 0.00 0.21 0.00 0.00 -0.12 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.1586 525.2012 709.2864 Red. masses -- 6.4536 6.4511 1.1573 Frc consts -- 1.0487 1.0484 0.3430 IR Inten -- 0.6308 0.6299 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.32 0.00 0.22 0.08 0.00 0.00 0.00 -0.69 2 1 0.04 -0.33 0.00 -0.28 0.05 0.00 0.00 0.00 -0.12 3 1 0.00 0.18 0.00 0.36 0.00 0.00 0.00 0.00 0.00 4 1 -0.05 -0.33 0.00 -0.28 -0.04 0.00 0.00 0.00 0.12 5 1 -0.08 0.32 0.00 0.22 -0.08 0.00 0.00 0.00 0.69 6 1 0.00 -0.25 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 7 5 -0.21 -0.24 0.00 0.01 -0.21 0.00 0.00 0.00 -0.05 8 5 0.21 -0.24 0.00 0.01 0.21 0.00 0.00 0.00 0.05 9 5 0.00 0.13 0.00 -0.36 0.00 0.00 0.00 0.00 0.00 10 7 0.24 0.23 0.00 -0.04 0.24 0.00 0.00 0.00 0.06 11 7 0.00 -0.18 0.00 0.37 0.00 0.00 0.00 0.00 0.00 12 7 -0.24 0.23 0.00 -0.04 -0.24 0.00 0.00 0.00 -0.06 7 8 9 A A A Frequencies -- 711.3903 732.2626 864.6182 Red. masses -- 1.1577 1.2621 7.4074 Frc consts -- 0.3452 0.3987 3.2626 IR Inten -- 0.2318 59.4546 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.43 0.00 0.00 0.54 -0.20 -0.36 0.00 2 1 0.00 0.00 0.06 0.00 0.00 0.09 0.01 -0.02 0.00 3 1 0.00 0.00 0.77 0.00 0.00 0.61 0.41 0.00 0.00 4 1 0.00 0.00 0.07 0.00 0.00 0.09 0.01 0.02 0.00 5 1 0.00 0.00 -0.43 0.00 0.00 0.54 -0.20 0.36 0.00 6 1 0.00 0.00 -0.14 0.00 0.00 0.07 -0.02 0.00 0.00 7 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.01 0.00 8 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 -0.01 0.00 9 5 0.00 0.00 0.06 0.00 0.00 -0.08 -0.01 0.00 0.00 10 7 0.00 0.00 0.04 0.00 0.00 0.03 -0.20 -0.35 0.00 11 7 0.00 0.00 -0.08 0.00 0.00 0.02 0.40 0.00 0.00 12 7 0.00 0.00 0.04 0.00 0.00 0.03 -0.20 0.35 0.00 10 11 12 A A A Frequencies -- 927.5545 927.8706 937.1397 Red. masses -- 1.4790 1.4796 1.4543 Frc consts -- 0.7497 0.7505 0.7525 IR Inten -- 0.0000 0.0002 236.1978 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.16 0.00 0.00 -0.09 0.00 0.00 -0.28 2 1 0.00 0.00 -0.67 0.00 0.00 -0.39 0.00 0.00 0.49 3 1 0.00 0.00 0.00 0.00 0.00 0.18 0.00 0.00 -0.28 4 1 0.00 0.00 0.67 0.00 0.00 -0.39 0.00 0.00 0.49 5 1 0.00 0.00 -0.16 0.00 0.00 -0.09 0.00 0.00 -0.28 6 1 0.00 0.00 0.00 0.00 0.00 0.78 0.00 0.00 0.49 7 5 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 -0.10 8 5 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 -0.10 9 5 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 -0.10 10 7 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.06 11 7 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.06 12 7 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.5823 944.6758 944.9834 Red. masses -- 1.6546 1.6455 5.6221 Frc consts -- 0.8698 0.8652 2.9580 IR Inten -- 0.0043 0.0043 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.18 0.00 -0.18 0.01 0.00 -0.04 0.02 0.00 2 1 0.50 0.35 0.00 0.36 0.07 0.00 0.13 -0.42 0.00 3 1 -0.09 0.00 0.00 0.00 0.32 0.00 0.03 0.00 0.00 4 1 0.50 -0.35 0.00 -0.37 0.08 0.00 0.13 0.42 0.00 5 1 0.22 0.18 0.00 0.18 0.01 0.00 -0.04 -0.02 0.00 6 1 -0.16 0.00 0.00 0.00 0.70 0.00 -0.39 0.00 0.00 7 5 0.06 -0.09 0.00 -0.10 -0.07 0.00 0.19 0.36 0.00 8 5 0.06 0.09 0.00 0.10 -0.07 0.00 0.19 -0.36 0.00 9 5 -0.15 0.00 0.00 0.00 0.11 0.00 -0.37 0.00 0.00 10 7 0.01 -0.06 0.00 -0.06 -0.05 0.00 0.00 0.02 0.00 11 7 -0.09 0.00 0.00 0.00 0.05 0.00 0.01 0.00 0.00 12 7 0.01 0.06 0.00 0.06 -0.05 0.00 0.00 -0.02 0.00 16 17 18 A A A Frequencies -- 1051.9974 1080.7611 1080.9921 Red. masses -- 1.0306 1.2599 1.2603 Frc consts -- 0.6720 0.8671 0.8677 IR Inten -- 0.0000 0.1982 0.1996 Atom AN X Y Z X Y Z X Y Z 1 1 0.26 -0.15 0.00 0.45 -0.28 0.00 -0.28 0.13 0.00 2 1 -0.43 -0.25 0.00 -0.40 -0.20 0.00 -0.20 -0.17 0.00 3 1 0.00 0.30 0.00 -0.04 0.00 0.00 0.00 0.62 0.00 4 1 0.43 -0.25 0.00 -0.40 0.20 0.00 0.20 -0.17 0.00 5 1 -0.26 -0.15 0.00 0.45 0.28 0.00 0.28 0.13 0.00 6 1 0.00 0.49 0.00 -0.05 0.00 0.00 0.00 -0.52 0.00 7 5 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.05 0.00 8 5 0.01 0.00 0.00 -0.03 0.01 0.00 0.01 -0.05 0.00 9 5 0.00 -0.01 0.00 -0.05 0.00 0.00 0.00 -0.02 0.00 10 7 0.02 -0.01 0.00 0.06 -0.06 0.00 -0.06 0.00 0.00 11 7 0.00 0.02 0.00 -0.04 0.00 0.00 0.00 0.10 0.00 12 7 -0.02 -0.01 0.00 0.06 0.06 0.00 0.06 0.00 0.00 19 20 21 A A A Frequencies -- 1245.5695 1314.3363 1400.3138 Red. masses -- 4.3292 1.4696 1.9489 Frc consts -- 3.9573 1.4957 2.2515 IR Inten -- 0.0001 0.0001 11.1209 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 -0.19 0.00 0.44 -0.26 0.00 -0.21 0.21 0.00 2 1 0.25 0.14 0.00 0.21 0.12 0.00 0.17 0.20 0.00 3 1 0.00 0.39 0.00 0.00 0.51 0.00 0.00 0.61 0.00 4 1 -0.25 0.14 0.00 -0.21 0.12 0.00 -0.15 0.19 0.00 5 1 -0.33 -0.19 0.00 -0.44 -0.26 0.00 0.24 0.23 0.00 6 1 0.00 -0.28 0.00 0.00 -0.25 0.00 0.00 0.47 0.00 7 5 0.25 -0.14 0.00 -0.01 0.01 0.00 0.12 0.01 0.00 8 5 -0.25 -0.14 0.00 0.01 0.01 0.00 -0.12 0.00 0.00 9 5 0.00 0.29 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 10 7 0.13 -0.07 0.00 -0.09 0.05 0.00 0.07 0.05 0.00 11 7 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 -0.07 0.00 12 7 -0.13 -0.07 0.00 0.09 0.05 0.00 -0.07 0.04 0.00 22 23 24 A A A Frequencies -- 1400.3486 1492.3313 1492.6487 Red. masses -- 1.9481 4.2288 4.2234 Frc consts -- 2.2508 5.5488 5.5440 IR Inten -- 10.9456 493.8248 493.6101 Atom AN X Y Z X Y Z X Y Z 1 1 0.49 -0.23 0.00 0.43 -0.30 0.00 -0.30 0.08 0.00 2 1 0.37 0.15 0.00 -0.14 -0.19 0.00 -0.19 0.09 0.00 3 1 0.09 -0.02 0.00 -0.09 0.00 0.00 0.00 0.61 0.00 4 1 0.38 -0.16 0.00 -0.14 0.19 0.00 0.19 0.09 0.00 5 1 0.47 0.22 0.00 0.43 0.30 0.00 0.30 0.08 0.00 6 1 0.10 -0.01 0.00 0.20 0.00 0.00 0.00 -0.25 0.00 7 5 -0.14 0.12 0.00 0.24 -0.04 0.00 -0.04 0.19 0.00 8 5 -0.13 -0.12 0.00 0.24 0.04 0.00 0.04 0.19 0.00 9 5 0.08 0.01 0.00 0.17 0.00 0.00 0.00 0.26 0.00 10 7 -0.04 0.07 0.00 -0.24 0.08 0.00 0.08 -0.14 0.00 11 7 0.08 0.00 0.00 -0.09 0.00 0.00 0.00 -0.28 0.00 12 7 -0.03 -0.07 0.00 -0.24 -0.08 0.00 -0.08 -0.14 0.00 25 26 27 A A A Frequencies -- 2640.7639 2640.7703 2650.6768 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5144 4.5144 4.5575 IR Inten -- 283.4129 283.4573 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 2 1 -0.02 0.02 0.00 -0.41 0.70 0.00 -0.29 0.50 0.00 3 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 4 1 0.36 0.62 0.00 0.19 0.33 0.00 -0.29 -0.50 0.00 5 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 1 0.69 0.00 0.00 -0.43 0.00 0.00 0.57 0.00 0.00 7 5 -0.03 -0.06 0.00 -0.02 -0.03 0.00 0.03 0.05 0.00 8 5 0.00 0.00 0.00 0.04 -0.07 0.00 0.03 -0.05 0.00 9 5 -0.07 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3640.8916 3642.6700 3642.7809 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4101 8.4130 8.4135 IR Inten -- 0.0665 39.5234 39.4726 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 -0.51 0.00 0.36 0.62 0.00 0.18 0.31 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.54 0.00 0.00 0.03 0.00 0.00 0.84 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.29 0.51 0.00 -0.35 0.60 0.00 0.20 -0.35 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.02 0.04 0.00 -0.03 -0.04 0.00 -0.01 -0.02 0.00 11 7 -0.04 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 12 7 0.02 -0.04 0.00 0.03 -0.04 0.00 -0.01 0.03 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 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.50507 342.51631 685.02137 X 1.00000 -0.00002 -0.00031 Y 0.00002 1.00000 0.00064 Z 0.00031 -0.00064 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25288 0.25288 0.12644 Rotational constants (GHZ): 5.26924 5.26907 2.63458 Zero-point vibrational energy 245810.9 (Joules/Mol) 58.75022 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.24 418.08 582.14 755.59 755.65 (Kelvin) 1020.50 1023.53 1053.56 1243.99 1334.54 1335.00 1348.33 1359.04 1359.18 1359.62 1513.59 1554.97 1555.30 1792.09 1891.03 2014.74 2014.79 2147.13 2147.59 3799.47 3799.47 3813.73 5238.42 5240.98 5241.14 Zero-point correction= 0.093624 (Hartree/Particle) Thermal correction to Energy= 0.098834 Thermal correction to Enthalpy= 0.099778 Thermal correction to Gibbs Free Energy= 0.065499 Sum of electronic and zero-point Energies= -242.590973 Sum of electronic and thermal Energies= -242.585764 Sum of electronic and thermal Enthalpies= -242.584819 Sum of electronic and thermal Free Energies= -242.619099 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.019 20.441 72.147 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.242 14.479 7.165 Vibration 1 0.685 1.695 1.482 Vibration 2 0.687 1.691 1.471 Vibration 3 0.770 1.460 0.946 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.745753D-30 -30.127405 -69.370914 Total V=0 0.864471D+13 12.936751 29.787969 Vib (Bot) 0.256073D-42 -42.591636 -98.070867 Vib (Bot) 1 0.663107D+00 -0.178416 -0.410818 Vib (Bot) 2 0.657904D+00 -0.181838 -0.418697 Vib (Bot) 3 0.439022D+00 -0.357514 -0.823207 Vib (Bot) 4 0.305906D+00 -0.514412 -1.184478 Vib (Bot) 5 0.305869D+00 -0.514465 -1.184598 Vib (V=0) 0.296838D+01 0.472519 1.088016 Vib (V=0) 1 0.133049D+01 0.124011 0.285546 Vib (V=0) 2 0.132634D+01 0.122655 0.282423 Vib (V=0) 3 0.116539D+01 0.066470 0.153053 Vib (V=0) 4 0.108616D+01 0.035892 0.082644 Vib (V=0) 5 0.108614D+01 0.035884 0.082627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101478D+06 5.006373 11.527599 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000018528 0.000031572 0.000000058 2 1 0.000029150 -0.000048717 0.000000156 3 1 -0.000037100 -0.000000710 0.000000105 4 1 0.000027326 0.000049093 0.000000244 5 1 0.000019229 -0.000029828 0.000000162 6 1 -0.000056817 -0.000000869 0.000000232 7 5 -0.000133013 -0.000237800 -0.000000638 8 5 -0.000140330 0.000234890 -0.000000842 9 5 0.000273934 0.000004093 -0.000000987 10 7 -0.000138430 -0.000244000 0.000000556 11 7 0.000282042 0.000003272 0.000000492 12 7 -0.000144520 0.000239004 0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282042 RMS 0.000114748 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 --- 0.00857 0.00867 0.01378 0.02654 0.03930 Eigenvalues --- 0.03932 0.04351 0.04717 0.04737 0.05461 Eigenvalues --- 0.05463 0.08141 0.08143 0.13846 0.16548 Eigenvalues --- 0.16600 0.17015 0.17473 0.22385 0.32875 Eigenvalues --- 0.32879 0.60002 0.60018 0.71553 0.74248 Eigenvalues --- 0.99823 0.99864 1.15108 1.15116 1.15351 Angle between quadratic step and forces= 41.90 degrees. Linear search not attempted -- first point. TrRot= -0.000001 0.000000 -0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.16383 0.00002 0.00000 -0.00023 -0.00023 -2.16406 Y1 -2.62791 0.00003 0.00000 -0.00039 -0.00039 -2.62830 Z1 0.00087 0.00000 0.00000 0.00001 0.00001 0.00088 X2 2.62192 0.00003 0.00000 -0.00012 -0.00012 2.62180 Y2 -2.99993 -0.00005 0.00000 0.00023 0.00023 -2.99970 Z2 0.00261 0.00000 0.00000 0.00000 0.00000 0.00261 X3 4.69309 -0.00004 0.00000 0.00046 0.00046 4.69354 Y3 1.33041 0.00000 0.00000 -0.00002 -0.00002 1.33039 Z3 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 X4 2.62241 0.00003 0.00000 -0.00015 -0.00015 2.62226 Y4 5.66091 0.00005 0.00000 -0.00021 -0.00021 5.66070 Z4 -0.00291 0.00000 0.00000 0.00001 0.00000 -0.00291 X5 -2.16345 0.00002 0.00000 -0.00020 -0.00020 -2.16365 Y5 5.28939 -0.00003 0.00000 0.00041 0.00041 5.28980 Z5 -0.00417 0.00000 0.00000 0.00001 0.00001 -0.00417 X6 -4.87842 -0.00006 0.00000 0.00025 0.00025 -4.87817 Y6 1.33091 0.00000 0.00000 -0.00002 -0.00002 1.33089 Z6 -0.00249 0.00000 0.00000 0.00000 0.00000 -0.00249 X7 1.49320 -0.00013 0.00000 -0.00027 -0.00027 1.49293 Y7 3.70533 -0.00024 0.00000 -0.00048 -0.00048 3.70484 Z7 -0.00201 0.00000 0.00000 0.00000 -0.00001 -0.00201 X8 1.49296 -0.00014 0.00000 -0.00028 -0.00029 1.49268 Y8 -1.04420 0.00023 0.00000 0.00048 0.00048 -1.04372 Z8 0.00101 0.00000 0.00000 0.00000 0.00000 0.00101 X9 -2.62023 0.00027 0.00000 0.00055 0.00055 -2.61968 Y9 1.33077 0.00000 0.00000 0.00001 0.00001 1.33078 Z9 -0.00178 0.00000 0.00000 -0.00001 -0.00001 -0.00179 X10 -1.20962 -0.00014 0.00000 -0.00029 -0.00029 -1.20991 Y10 -0.97544 -0.00024 0.00000 -0.00051 -0.00051 -0.97595 Z10 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 X11 2.78491 0.00028 0.00000 0.00059 0.00059 2.78550 Y11 1.33049 0.00000 0.00000 0.00000 0.00000 1.33049 Z11 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 X12 -1.20937 -0.00014 0.00000 -0.00030 -0.00030 -1.20967 Y12 3.63685 0.00024 0.00000 0.00050 0.00050 3.63735 Z12 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.000590 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-4.266156D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 5 minutes 31.5 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 8 00:09:34 2013.