Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8332. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mlw115\Chemistry\3rdyearlab\MLW_BORAZINE_freq_final.ch k Default route: MaxDisk=10GB -------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity pop=full -------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- borazine_frequ_MO ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.73073 1.25345 0.00009 H -1.33254 2.28589 0.00011 B 1.4509 0.0061 0.00031 H 2.64592 0.01112 0.00161 B -0.72017 -1.25955 0.00009 H -1.31328 -2.297 0.00011 N 0.69948 1.22334 -0.00054 H 1.20055 2.09997 0.00091 N 0.70974 -1.21742 -0.00054 H 1.21816 -2.08981 0.00091 N -1.40921 -0.00592 0.00014 H -2.41893 -0.01017 0.00045 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 5 0 -0.730727 1.253454 0.000091 2 1 0 -1.332536 2.285885 0.000113 3 5 0 1.450899 0.006097 0.000307 4 1 0 2.645920 0.011119 0.001607 5 5 0 -0.720166 -1.259551 0.000091 6 1 0 -1.313277 -2.297004 0.000113 7 7 0 0.699481 1.223338 -0.000536 8 1 0 1.200550 2.099972 0.000911 9 7 0 0.709738 -1.217416 -0.000536 10 1 0 1.218157 -2.089808 0.000911 11 7 0 -1.409207 -0.005922 0.000136 12 1 0 -2.418929 -0.010165 0.000452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195026 0.000000 3 B 2.513044 3.597908 0.000000 4 H 3.597936 4.582868 1.195032 0.000000 5 B 2.513027 3.597932 2.513044 3.597935 0.000000 6 H 3.597932 4.582929 3.597908 4.582868 1.195027 7 N 1.430525 2.293055 1.430491 2.293056 2.860094 8 H 2.108655 2.539899 2.108788 2.540158 3.869825 9 N 2.860094 4.055120 1.430491 2.293056 1.430525 10 H 3.869826 5.064852 2.108788 2.540158 2.108654 11 N 1.430511 2.293089 2.860131 4.055163 1.430512 12 H 2.108734 2.540098 3.869862 5.064894 2.108735 6 7 8 9 10 6 H 0.000000 7 N 4.055121 0.000000 8 H 5.064852 1.009732 0.000000 9 N 2.293055 2.440776 3.353500 0.000000 10 H 2.539899 3.353500 4.189817 1.009733 0.000000 11 N 2.293089 2.440829 3.353449 2.440829 3.353449 12 H 2.540098 3.353507 4.189667 3.353508 4.189667 11 12 11 N 0.000000 12 H 1.009731 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 5 0 0.755201 -1.238863 0.000091 2 1 0 1.377168 -2.259277 0.000113 3 5 0 -1.450500 -0.034588 0.000307 4 1 0 -2.645191 -0.063076 0.001607 5 5 0 0.695293 1.273450 0.000091 6 1 0 1.267916 2.322350 0.000113 7 7 0 -0.675323 -1.236838 -0.000536 8 1 0 -1.159080 -2.123143 0.000911 9 7 0 -0.733508 1.203244 -0.000536 10 1 0 -1.258961 2.065483 0.000911 11 7 0 1.408819 0.033594 0.000136 12 1 0 2.418263 0.057665 0.000452 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2696236 5.2695237 2.6347872 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7628396719 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364940. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684597722 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=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=27303613. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.38D+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 4.88D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.05D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.98D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.81D-08 4.94D-05. 23 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.28D-11 1.40D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.62D-14 3.92D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 206 with 39 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.31544 -14.31544 -14.31543 -6.74677 -6.74676 Alpha occ. eigenvalues -- -6.74675 -0.88858 -0.83515 -0.83515 -0.55134 Alpha occ. eigenvalues -- -0.52459 -0.52458 -0.43398 -0.43397 -0.43202 Alpha occ. eigenvalues -- -0.38647 -0.36135 -0.31997 -0.31995 -0.27592 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02423 0.02424 0.08954 0.11825 0.11826 Alpha virt. eigenvalues -- 0.12502 0.16899 0.19641 0.19642 0.24249 Alpha virt. eigenvalues -- 0.27180 0.27181 0.28701 0.34573 0.34576 Alpha virt. eigenvalues -- 0.42106 0.45500 0.45501 0.47908 0.47912 Alpha virt. eigenvalues -- 0.50092 0.55308 0.55310 0.63694 0.67032 Alpha virt. eigenvalues -- 0.76386 0.76395 0.79021 0.79022 0.83799 Alpha virt. eigenvalues -- 0.83800 0.87415 0.88026 0.88504 0.88906 Alpha virt. eigenvalues -- 0.88908 1.02087 1.07233 1.07234 1.09349 Alpha virt. eigenvalues -- 1.11067 1.12909 1.20957 1.20957 1.24717 Alpha virt. eigenvalues -- 1.24718 1.30865 1.30867 1.31036 1.42176 Alpha virt. eigenvalues -- 1.42180 1.49856 1.66293 1.74489 1.74491 Alpha virt. eigenvalues -- 1.80267 1.80271 1.84798 1.84798 1.91406 Alpha virt. eigenvalues -- 1.93288 1.93289 1.98910 2.14887 2.14887 Alpha virt. eigenvalues -- 2.29928 2.32511 2.33076 2.33082 2.34726 Alpha virt. eigenvalues -- 2.34728 2.35655 2.37704 2.37705 2.44111 Alpha virt. eigenvalues -- 2.47267 2.49633 2.49636 2.59838 2.59841 Alpha virt. eigenvalues -- 2.71133 2.71137 2.73533 2.90059 2.90066 Alpha virt. eigenvalues -- 2.90153 3.11315 3.14816 3.14819 3.15234 Alpha virt. eigenvalues -- 3.44236 3.44246 3.56558 3.62933 3.62934 Alpha virt. eigenvalues -- 4.02051 4.16622 4.16626 4.31360 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31544 -14.31544 -14.31543 -6.74677 -6.74676 1 1 B 1S 0.00000 0.00000 0.00001 0.41516 0.80718 2 2S 0.00015 0.00003 0.00019 0.02376 0.04601 3 2PX 0.00020 0.00010 -0.00039 -0.00070 -0.00077 4 2PY 0.00036 0.00009 0.00007 0.00107 0.00138 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00047 0.00007 -0.00054 -0.00290 -0.00891 7 3PX -0.00017 -0.00012 0.00025 -0.00320 0.00058 8 3PY -0.00024 0.00001 0.00003 0.00456 0.00006 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00003 -0.00004 0.00030 -0.00353 -0.00684 11 4YY 0.00022 0.00005 0.00000 -0.00304 -0.00744 12 4ZZ -0.00005 0.00000 -0.00006 -0.00425 -0.00833 13 4XY 0.00015 0.00003 0.00003 -0.00018 0.00013 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00001 0.00000 0.00001 -0.00048 -0.00066 17 2S 0.00003 0.00003 0.00004 0.00380 0.00116 18 3PX 0.00000 0.00000 0.00001 0.00005 -0.00011 19 3PY -0.00002 0.00000 -0.00001 -0.00001 0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 B 1S 0.00000 0.00001 0.00001 0.30769 0.28953 22 2S -0.00002 0.00014 0.00020 0.01764 0.01653 23 2PX -0.00004 0.00018 0.00028 0.00110 0.00071 24 2PY -0.00005 0.00040 -0.00027 -0.00001 0.00012 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00022 -0.00038 -0.00057 -0.00160 -0.00268 27 3PX 0.00011 -0.00006 -0.00012 0.00596 0.00161 28 3PY 0.00004 -0.00030 0.00021 -0.00015 0.00091 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.00001 0.00004 0.00007 -0.00200 -0.00240 31 4YY -0.00006 0.00018 0.00025 -0.00261 -0.00249 32 4ZZ 0.00002 -0.00004 -0.00006 -0.00314 -0.00298 33 4XY -0.00002 0.00018 -0.00014 0.00015 -0.00041 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00001 0.00001 -0.00040 -0.00028 37 2S 0.00002 0.00003 0.00004 0.00384 0.00138 38 3PX 0.00000 -0.00001 -0.00002 -0.00006 0.00002 39 3PY 0.00000 -0.00001 0.00000 0.00003 -0.00008 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 B 1S 0.00000 0.00001 0.00001 0.84781 -0.50022 42 2S 0.00013 0.00020 0.00007 0.04839 -0.02844 43 2PX 0.00027 -0.00036 -0.00006 -0.00097 0.00026 44 2PY -0.00035 -0.00011 -0.00007 -0.00176 0.00056 45 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 3S -0.00039 -0.00060 -0.00006 -0.00810 0.00681 47 3PX -0.00023 0.00024 -0.00001 -0.00197 -0.00246 48 3PY 0.00022 0.00003 -0.00005 -0.00347 -0.00379 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XX 0.00000 0.00030 0.00006 -0.00725 0.00437 51 4YY 0.00021 0.00002 0.00002 -0.00717 0.00508 52 4ZZ -0.00004 -0.00006 -0.00001 -0.00872 0.00519 53 4XY -0.00016 -0.00002 -0.00002 0.00001 0.00034 54 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 6 H 1S 0.00001 0.00001 0.00000 -0.00079 0.00030 57 2S 0.00002 0.00004 0.00004 0.00361 0.00173 58 3PX 0.00000 0.00001 0.00000 -0.00002 0.00010 59 3PY 0.00001 0.00001 0.00000 -0.00005 0.00011 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 7 N 1S -0.07205 -0.18427 0.97267 0.00005 -0.00027 62 2S -0.00249 -0.00641 0.03415 0.00095 0.00021 63 2PX 0.00002 0.00005 -0.00021 0.00016 0.00020 64 2PY 0.00004 0.00009 -0.00039 0.00025 0.00016 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00038 -0.00091 0.00431 -0.00830 -0.00195 67 3PX -0.00006 -0.00005 0.00000 -0.00222 -0.00217 68 3PY -0.00006 -0.00012 0.00000 -0.00355 -0.00153 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00059 0.00158 -0.00843 0.00044 -0.00004 71 4YY 0.00060 0.00150 -0.00830 0.00028 -0.00041 72 4ZZ 0.00063 0.00160 -0.00828 0.00058 0.00027 73 4XY -0.00004 -0.00004 0.00012 -0.00010 -0.00009 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 8 H 1S -0.00001 -0.00003 0.00022 -0.00022 -0.00006 77 2S -0.00002 0.00001 -0.00045 0.00005 0.00049 78 3PX 0.00001 0.00002 -0.00004 0.00010 0.00032 79 3PY 0.00002 0.00003 -0.00008 0.00009 0.00015 80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 9 N 1S -0.20898 0.95610 0.16565 -0.00010 0.00019 82 2S -0.00729 0.03356 0.00587 0.00087 0.00045 83 2PX 0.00005 -0.00023 -0.00003 0.00028 -0.00011 84 2PY -0.00009 0.00037 0.00005 -0.00025 -0.00011 85 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 3S -0.00100 0.00426 0.00065 -0.00767 -0.00386 87 3PX -0.00007 0.00001 -0.00004 -0.00344 0.00095 88 3PY 0.00008 -0.00003 0.00010 0.00329 0.00188 89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XX 0.00176 -0.00827 -0.00145 0.00036 0.00019 91 4YY 0.00176 -0.00815 -0.00148 -0.00001 0.00051 92 4ZZ 0.00180 -0.00815 -0.00139 0.00061 0.00019 93 4XY 0.00006 -0.00013 -0.00001 0.00012 0.00006 94 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 H 1S -0.00004 0.00021 0.00005 -0.00020 -0.00010 97 2S 0.00004 -0.00043 -0.00014 0.00030 -0.00026 98 3PX 0.00002 -0.00005 0.00000 0.00031 -0.00032 99 3PY -0.00003 0.00008 0.00000 -0.00011 -0.00008 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11 N 1S 0.96766 0.19277 0.10821 -0.00014 0.00001 102 2S 0.03395 0.00681 0.00386 0.00085 0.00035 103 2PX 0.00044 0.00008 0.00004 -0.00038 -0.00011 104 2PY 0.00001 0.00000 0.00000 0.00007 -0.00025 105 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 3S 0.00433 0.00080 0.00039 -0.00751 -0.00310 107 3PX -0.00006 0.00008 0.00012 0.00473 0.00155 108 3PY 0.00000 -0.00002 0.00002 -0.00087 0.00300 109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XX -0.00817 -0.00167 -0.00098 -0.00007 0.00006 111 4YY -0.00843 -0.00169 -0.00096 0.00031 0.00018 112 4ZZ -0.00825 -0.00162 -0.00089 0.00062 0.00022 113 4XY 0.00000 0.00003 -0.00002 -0.00012 0.00032 114 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 12 H 1S 0.00021 0.00005 0.00004 -0.00020 -0.00008 117 2S -0.00042 -0.00013 -0.00012 0.00036 0.00004 118 3PX 0.00010 0.00001 -0.00001 -0.00029 -0.00005 119 3PY 0.00000 0.00000 0.00000 0.00016 -0.00052 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74675 -0.88858 -0.83515 -0.83515 -0.55134 1 1 B 1S -0.40219 -0.06919 -0.03890 -0.03713 0.03775 2 2S -0.02287 0.09788 0.05843 0.05578 -0.06501 3 2PX 0.00035 -0.03451 0.06307 -0.09809 0.05822 4 2PY -0.00042 0.05662 0.07441 -0.02547 -0.09558 5 2PZ 0.00000 -0.00001 0.00001 -0.00002 0.00005 6 3S 0.00532 0.01731 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3PY 0.00000 0.00000 -0.00005 0.00000 0.00000 120 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 116 117 118 119 120 116 12 H 1S 0.21648 117 2S 0.07940 0.07788 118 3PX 0.00000 0.00000 0.00105 119 3PY 0.00000 0.00000 0.00000 0.00056 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00058 Gross orbital populations: 1 1 1 B 1S 1.99177 2 2S 0.54678 3 2PX 0.61234 4 2PY 0.63354 5 2PZ 0.25170 6 3S 0.24547 7 3PX 0.06092 8 3PY 0.09751 9 3PZ 0.16724 10 4XX 0.02922 11 4YY 0.02621 12 4ZZ -0.02133 13 4XY 0.02961 14 4XZ 0.01339 15 4YZ 0.00843 16 2 H 1S 0.52872 17 2S 0.55192 18 3PX 0.00170 19 3PY 0.00385 20 3PZ 0.00052 21 3 B 1S 1.99177 22 2S 0.54678 23 2PX 0.64604 24 2PY 0.59984 25 2PZ 0.25169 26 3S 0.24552 27 3PX 0.11910 28 3PY 0.03936 29 3PZ 0.16730 30 4XX 0.02269 31 4YY 0.02927 32 4ZZ -0.02133 33 4XY 0.03307 34 4XZ 0.00550 35 4YZ 0.01631 36 4 H 1S 0.52872 37 2S 0.55191 38 3PX 0.00512 39 3PY 0.00043 40 3PZ 0.00052 41 5 B 1S 1.99177 42 2S 0.54679 43 2PX 0.61042 44 2PY 0.63545 45 2PZ 0.25169 46 3S 0.24548 47 3PX 0.05763 48 3PY 0.10081 49 3PZ 0.16725 50 4XX 0.02931 51 4YY 0.02575 52 4ZZ -0.02133 53 4XY 0.02997 54 4XZ 0.01383 55 4YZ 0.00798 56 6 H 1S 0.52872 57 2S 0.55192 58 3PX 0.00150 59 3PY 0.00405 60 3PZ 0.00052 61 7 N 1S 1.99164 62 2S 0.77183 63 2PX 0.86897 64 2PY 0.82533 65 2PZ 0.86381 66 3S 0.79850 67 3PX 0.33861 68 3PY 0.34655 69 3PZ 0.68622 70 4XX -0.00492 71 4YY -0.00534 72 4ZZ -0.01870 73 4XY 0.00662 74 4XZ 0.00100 75 4YZ 0.00069 76 8 H 1S 0.52088 77 2S 0.20149 78 3PX 0.00790 79 3PY 0.01238 80 3PZ 0.00700 81 9 N 1S 1.99164 82 2S 0.77182 83 2PX 0.86565 84 2PY 0.82866 85 2PZ 0.86380 86 3S 0.79850 87 3PX 0.33922 88 3PY 0.34597 89 3PZ 0.68622 90 4XX -0.00516 91 4YY -0.00552 92 4ZZ -0.01870 93 4XY 0.00704 94 4XZ 0.00098 95 4YZ 0.00071 96 10 H 1S 0.52088 97 2S 0.20148 98 3PX 0.00824 99 3PY 0.01204 100 3PZ 0.00700 101 11 N 1S 1.99164 102 2S 0.77183 103 2PX 0.80686 104 2PY 0.88746 105 2PZ 0.86379 106 3S 0.79847 107 3PX 0.34998 108 3PY 0.33519 109 3PZ 0.68622 110 4XX -0.00373 111 4YY -0.00295 112 4ZZ -0.01870 113 4XY 0.00304 114 4XZ 0.00056 115 4YZ 0.00113 116 12 H 1S 0.52088 117 2S 0.20148 118 3PX 0.01428 119 3PY 0.00600 120 3PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477759 0.383126 -0.009029 0.002907 -0.009031 0.002907 2 H 0.383126 0.779543 0.002907 -0.000098 0.002908 -0.000098 3 B -0.009029 0.002907 3.477840 0.383135 -0.009026 0.002907 4 H 0.002907 -0.000098 0.383135 0.779527 0.002907 -0.000098 5 B -0.009031 0.002908 -0.009026 0.002907 3.477788 0.383121 6 H 0.002907 -0.000098 0.002907 -0.000098 0.383121 0.779546 7 N 0.460212 -0.037316 0.460251 -0.037313 -0.017052 -0.000062 8 H -0.030052 -0.003448 -0.030055 -0.003447 0.000833 0.000008 9 N -0.017041 -0.000062 0.460262 -0.037312 0.460225 -0.037312 10 H 0.000833 0.000008 -0.030049 -0.003449 -0.030053 -0.003449 11 N 0.460254 -0.037309 -0.017053 -0.000062 0.460246 -0.037308 12 H -0.030054 -0.003448 0.000833 0.000008 -0.030057 -0.003447 7 8 9 10 11 12 1 B 0.460212 -0.030052 -0.017041 0.000833 0.460254 -0.030054 2 H -0.037316 -0.003448 -0.000062 0.000008 -0.037309 -0.003448 3 B 0.460251 -0.030055 0.460262 -0.030049 -0.017053 0.000833 4 H -0.037313 -0.003447 -0.037312 -0.003449 -0.000062 0.000008 5 B -0.017052 0.000833 0.460225 -0.030053 0.460246 -0.030057 6 H -0.000062 0.000008 -0.037312 -0.003449 -0.037308 -0.003447 7 N 6.334776 0.356186 -0.026698 0.002246 -0.026670 0.002245 8 H 0.356186 0.455349 0.002245 -0.000108 0.002245 -0.000108 9 N -0.026698 0.002245 6.334771 0.356195 -0.026693 0.002245 10 H 0.002246 -0.000108 0.356195 0.455328 0.002245 -0.000108 11 N -0.026670 0.002245 -0.026693 0.002245 6.334710 0.356186 12 H 0.002245 -0.000108 0.002245 -0.000108 0.356186 0.455347 Mulliken charges: 1 1 B 0.307210 2 H -0.086712 3 B 0.307077 4 H -0.086704 5 B 0.307190 6 H -0.086714 7 N -0.470803 8 H 0.250352 9 N -0.470824 10 H 0.250360 11 N -0.470791 12 H 0.250359 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220498 3 B 0.220373 5 B 0.220476 7 N -0.220451 9 N -0.220464 11 N -0.220433 APT charges: 1 1 B 0.837971 2 H -0.206395 3 B 0.838001 4 H -0.206346 5 B 0.837844 6 H -0.206384 7 N -0.820466 8 H 0.188790 9 N -0.820235 10 H 0.188808 11 N -0.820445 12 H 0.188858 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.631576 3 B 0.631655 5 B 0.631459 7 N -0.631676 9 N -0.631427 11 N -0.631587 Electronic spatial extent (au): = 476.1823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.0000 Z= 0.0047 Tot= 0.0048 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2452 YY= -33.2432 ZZ= -36.8205 XY= -0.0002 XZ= -0.0029 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1911 YY= 1.1931 ZZ= -2.3842 XY= -0.0002 XZ= -0.0029 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.3543 YYY= -1.0281 ZZZ= 0.0011 XYY= -14.3505 XXY= 1.0282 XXZ= 0.0020 XZZ= 0.0005 YZZ= -0.0001 YYZ= 0.0171 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8484 YYYY= -303.8348 ZZZZ= -36.6035 XXXY= -0.0004 XXXZ= 0.0191 YYYX= -0.0013 YYYZ= -0.0017 ZZZX= 0.0009 ZZZY= 0.0000 XXYY= -101.2843 XXZZ= -61.7466 YYZZ= -61.7452 XXYZ= 0.0016 YYXZ= -0.0235 ZZXY= -0.0001 N-N= 1.977628396719D+02 E-N=-9.595294336914D+02 KE= 2.403815212203D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315442 21.954811 2 O -14.315438 21.954800 3 O -14.315431 21.954785 4 O -6.746766 10.796352 5 O -6.746758 10.795121 6 O -6.746754 10.794993 7 O -0.888583 1.825042 8 O -0.835151 1.979307 9 O -0.835147 1.979304 10 O -0.551343 1.276453 11 O -0.524586 1.473369 12 O -0.524575 1.473339 13 O -0.433978 1.481367 14 O -0.433973 1.481331 15 O -0.432019 1.596731 16 O -0.386466 0.902868 17 O -0.361351 1.143110 18 O -0.319968 1.188349 19 O -0.319955 1.188383 20 O -0.275924 1.475451 21 O -0.275914 1.475493 22 V 0.024233 1.052983 23 V 0.024241 1.053003 24 V 0.089541 1.039761 25 V 0.118247 1.085515 26 V 0.118256 1.085467 27 V 0.125017 1.392331 28 V 0.168993 1.091849 29 V 0.196412 1.111691 30 V 0.196423 1.111742 31 V 0.242486 0.752660 32 V 0.271798 1.069630 33 V 0.271813 1.069693 34 V 0.287008 1.026899 35 V 0.345728 1.607256 36 V 0.345759 1.607637 37 V 0.421062 1.588850 38 V 0.455004 1.253698 39 V 0.455008 1.253762 40 V 0.479076 1.517022 41 V 0.479117 1.516970 42 V 0.500919 1.391349 43 V 0.553081 2.133282 44 V 0.553102 2.133185 45 V 0.636936 3.008387 46 V 0.670316 2.914167 47 V 0.763863 2.072894 48 V 0.763953 2.072884 49 V 0.790209 2.857720 50 V 0.790221 2.857691 51 V 0.837987 2.553105 52 V 0.838000 2.553334 53 V 0.874149 1.921457 54 V 0.880261 2.876218 55 V 0.885042 2.852302 56 V 0.889063 2.602073 57 V 0.889076 2.602061 58 V 1.020871 2.261292 59 V 1.072328 2.407324 60 V 1.072339 2.407342 61 V 1.093488 2.039247 62 V 1.110672 2.632033 63 V 1.129086 2.033185 64 V 1.209568 2.101163 65 V 1.209573 2.101161 66 V 1.247172 2.312922 67 V 1.247179 2.312940 68 V 1.308654 2.290870 69 V 1.308671 2.291613 70 V 1.310362 2.177708 71 V 1.421760 2.745382 72 V 1.421799 2.745444 73 V 1.498555 2.514654 74 V 1.662933 3.325905 75 V 1.744890 3.159569 76 V 1.744914 3.159574 77 V 1.802669 3.024168 78 V 1.802706 3.024093 79 V 1.847976 2.818006 80 V 1.847982 2.817957 81 V 1.914061 2.886509 82 V 1.932877 3.310637 83 V 1.932887 3.310641 84 V 1.989100 3.270086 85 V 2.148868 3.311432 86 V 2.148871 3.311432 87 V 2.299277 3.604281 88 V 2.325110 3.124393 89 V 2.330761 3.548078 90 V 2.330820 3.547981 91 V 2.347263 3.141221 92 V 2.347278 3.141376 93 V 2.356554 3.796407 94 V 2.377040 3.711569 95 V 2.377049 3.711558 96 V 2.441111 3.419612 97 V 2.472666 3.627634 98 V 2.496331 3.784132 99 V 2.496363 3.784099 100 V 2.598377 3.553951 101 V 2.598410 3.553987 102 V 2.711332 4.140890 103 V 2.711373 4.140834 104 V 2.735326 3.729423 105 V 2.900594 4.502983 106 V 2.900659 4.502528 107 V 2.901527 4.660921 108 V 3.113150 4.564106 109 V 3.148159 4.609114 110 V 3.148190 4.609161 111 V 3.152344 5.006034 112 V 3.442363 5.692060 113 V 3.442461 5.692470 114 V 3.565585 6.696968 115 V 3.629328 7.638117 116 V 3.629342 7.637981 117 V 4.020513 7.868101 118 V 4.166220 9.795718 119 V 4.166257 9.795671 120 V 4.313600 8.870519 Total kinetic energy from orbitals= 2.403815212203D+02 Exact polarizability: 62.438 0.000 62.442 -0.005 0.000 27.640 Approx polarizability: 84.815 0.000 84.819 -0.001 0.000 40.292 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 --- -12.5623 0.0006 0.0009 0.0012 3.1314 8.4390 Low frequencies --- 288.4703 290.3783 404.4088 Diagonal vibrational polarizability: 7.3572153 7.3549660 14.1290041 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 -- 288.4703 290.3783 404.4084 Red. masses -- 2.9285 2.9260 1.9270 Frc consts -- 0.1436 0.1454 0.1857 IR Inten -- 0.0000 0.0000 23.6477 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.19 0.00 0.00 -0.13 0.00 0.00 0.10 2 1 0.00 0.00 -0.58 0.00 0.00 -0.39 0.00 0.00 0.53 3 5 0.00 0.00 -0.01 0.00 0.00 0.22 0.00 0.00 0.10 4 1 0.00 0.00 -0.05 0.00 0.00 0.69 0.00 0.00 0.53 5 5 0.00 0.00 0.20 0.00 0.00 -0.10 0.00 0.00 0.10 6 1 0.00 0.00 0.62 0.00 0.00 -0.31 0.00 0.00 0.53 7 7 0.00 0.00 0.22 0.00 0.00 -0.11 0.00 0.00 -0.13 8 1 0.00 0.00 0.24 0.00 0.00 -0.12 0.00 0.00 0.16 9 7 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 -0.13 10 1 0.00 0.00 -0.22 0.00 0.00 -0.15 0.00 0.00 0.16 11 7 0.00 0.00 -0.02 0.00 0.00 0.24 0.00 0.00 -0.13 12 1 0.00 0.00 -0.02 0.00 0.00 0.27 0.00 0.00 0.16 4 5 6 A A A Frequencies -- 525.1644 525.2380 709.0739 Red. masses -- 6.4531 6.4505 1.1573 Frc consts -- 1.0486 1.0485 0.3428 IR Inten -- 0.6294 0.6324 0.0018 Atom AN X Y Z X Y Z X Y Z 1 5 -0.20 0.12 0.00 0.09 -0.29 0.00 0.00 0.00 0.05 2 1 0.07 0.28 0.00 0.28 -0.17 0.00 0.00 0.00 -0.12 3 5 0.15 -0.12 0.00 0.33 0.06 0.00 0.00 0.00 0.00 4 1 0.15 0.23 0.00 0.33 -0.10 0.00 0.00 0.00 0.00 5 5 0.18 0.31 0.00 -0.10 0.09 0.00 0.00 0.00 -0.05 6 1 0.15 0.32 0.00 0.24 -0.09 0.00 0.00 0.00 0.11 7 7 -0.19 -0.31 0.00 0.14 -0.11 0.00 0.00 0.00 0.06 8 1 -0.16 -0.32 0.00 -0.17 0.06 0.00 0.00 0.00 -0.68 9 7 0.24 -0.10 0.00 -0.07 0.31 0.00 0.00 0.00 -0.07 10 1 -0.02 -0.25 0.00 -0.24 0.20 0.00 0.00 0.00 0.70 11 7 -0.16 0.16 0.00 -0.33 -0.08 0.00 0.00 0.00 0.00 12 1 -0.15 -0.17 0.00 -0.33 0.07 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 711.1285 732.1579 864.6887 Red. masses -- 1.1576 1.2619 7.4077 Frc consts -- 0.3449 0.3985 3.2633 IR Inten -- 0.2077 59.6280 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.01 0.00 2 1 0.00 0.00 0.06 0.00 0.00 0.09 -0.01 0.02 0.00 3 5 0.00 0.00 0.06 0.00 0.00 -0.08 0.01 0.00 0.00 4 1 0.00 0.00 -0.14 0.00 0.00 0.07 0.02 0.00 0.00 5 5 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 -0.01 0.00 6 1 0.00 0.00 0.07 0.00 0.00 0.09 -0.01 -0.02 0.00 7 7 0.00 0.00 0.04 0.00 0.00 0.02 0.19 0.36 0.00 8 1 0.00 0.00 -0.45 0.00 0.00 0.54 0.20 0.36 0.00 9 7 0.00 0.00 0.03 0.00 0.00 0.03 0.21 -0.35 0.00 10 1 0.00 0.00 -0.41 0.00 0.00 0.54 0.21 -0.35 0.00 11 7 0.00 0.00 -0.08 0.00 0.00 0.02 -0.40 -0.01 0.00 12 1 0.00 0.00 0.77 0.00 0.00 0.61 -0.41 -0.01 0.00 10 11 12 A A A Frequencies -- 927.6404 927.9668 937.1715 Red. masses -- 1.4790 1.4795 1.4545 Frc consts -- 0.7498 0.7507 0.7527 IR Inten -- 0.0129 0.0003 236.0494 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 0.10 2 1 0.00 0.00 -0.58 0.00 0.00 0.51 0.00 0.00 -0.50 3 5 0.00 0.00 0.03 0.00 0.00 0.16 0.00 0.00 0.10 4 1 0.00 0.00 -0.15 0.00 0.00 -0.76 0.00 0.00 -0.49 5 5 0.00 0.00 -0.16 0.00 0.00 -0.05 0.00 0.00 0.10 6 1 0.00 0.00 0.74 0.00 0.00 0.25 0.00 0.00 -0.49 7 7 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.06 8 1 0.00 0.00 0.17 0.00 0.00 0.06 0.00 0.00 0.28 9 7 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 -0.06 10 1 0.00 0.00 -0.14 0.00 0.00 0.12 0.00 0.00 0.27 11 7 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.06 12 1 0.00 0.00 -0.04 0.00 0.00 -0.18 0.00 0.00 0.28 13 14 15 A A A Frequencies -- 944.6708 944.9484 945.1012 Red. masses -- 1.6469 1.6609 5.5305 Frc consts -- 0.8659 0.8738 2.9105 IR Inten -- 0.0068 0.0063 0.0029 Atom AN X Y Z X Y Z X Y Z 1 5 -0.02 0.12 0.00 0.10 0.03 0.00 -0.23 0.33 0.00 2 1 0.18 0.25 0.00 0.56 0.31 0.00 -0.33 0.29 0.00 3 5 -0.11 -0.07 0.00 -0.05 0.09 0.00 0.40 -0.01 0.00 4 1 -0.10 -0.42 0.00 -0.07 0.57 0.00 0.43 -0.12 0.00 5 5 0.10 -0.04 0.00 -0.06 -0.14 0.00 -0.17 -0.31 0.00 6 1 0.62 -0.32 0.00 -0.01 -0.18 0.00 -0.18 -0.33 0.00 7 7 0.05 -0.01 0.00 -0.04 -0.08 0.00 0.01 0.01 0.00 8 1 0.29 -0.15 0.00 -0.01 -0.10 0.00 0.02 0.03 0.00 9 7 -0.03 0.08 0.00 0.06 -0.01 0.00 -0.02 0.01 0.00 10 1 0.07 0.14 0.00 0.27 0.12 0.00 -0.05 -0.03 0.00 11 7 -0.07 -0.03 0.00 -0.05 0.04 0.00 0.02 -0.01 0.00 12 1 -0.07 -0.19 0.00 -0.06 0.26 0.00 0.00 -0.06 0.00 16 17 18 A A A Frequencies -- 1052.0702 1080.7866 1081.0331 Red. masses -- 1.0306 1.2591 1.2598 Frc consts -- 0.6721 0.8666 0.8674 IR Inten -- 0.0000 0.2054 0.2058 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 0.00 0.00 -0.03 0.03 0.00 0.00 0.04 0.00 2 1 -0.42 -0.26 0.00 -0.29 -0.13 0.00 0.34 0.24 0.00 3 5 0.00 -0.01 0.00 -0.05 0.01 0.00 0.02 0.02 0.00 4 1 -0.01 0.49 0.00 -0.05 0.20 0.00 0.01 0.48 0.00 5 5 -0.01 0.00 0.00 -0.02 0.01 0.00 0.02 0.05 0.00 6 1 0.43 -0.23 0.00 -0.46 0.24 0.00 -0.03 0.08 0.00 7 7 0.02 -0.01 0.00 0.08 -0.05 0.00 0.03 0.03 0.00 8 1 0.27 -0.15 0.00 0.53 -0.30 0.00 0.09 -0.01 0.00 9 7 -0.02 -0.01 0.00 0.03 0.05 0.00 -0.08 -0.02 0.00 10 1 -0.26 -0.16 0.00 0.31 0.22 0.00 -0.43 -0.24 0.00 11 7 0.00 0.02 0.00 -0.03 -0.04 0.00 0.02 -0.09 0.00 12 1 -0.01 0.30 0.00 -0.03 -0.24 0.00 0.03 -0.57 0.00 19 20 21 A A A Frequencies -- 1245.9436 1314.2996 1400.2954 Red. masses -- 4.3030 1.4728 1.9471 Frc consts -- 3.9356 1.4990 2.2495 IR Inten -- 0.0001 0.0001 10.7816 Atom AN X Y Z X Y Z X Y Z 1 5 -0.24 -0.15 0.00 0.01 0.01 0.00 0.00 0.08 0.00 2 1 0.24 0.15 0.00 0.21 0.13 0.00 -0.13 0.04 0.00 3 5 -0.01 0.29 0.00 0.00 -0.01 0.00 -0.05 -0.15 0.00 4 1 0.01 -0.28 0.00 0.01 -0.25 0.00 -0.08 0.35 0.00 5 5 0.25 -0.14 0.00 -0.01 0.01 0.00 0.18 -0.07 0.00 6 1 -0.25 0.14 0.00 -0.21 0.12 0.00 -0.37 0.24 0.00 7 7 0.13 -0.07 0.00 -0.10 0.05 0.00 0.07 -0.01 0.00 8 1 0.34 -0.18 0.00 0.45 -0.25 0.00 -0.49 0.30 0.00 9 7 -0.12 -0.08 0.00 0.09 0.06 0.00 -0.03 0.08 0.00 10 1 -0.33 -0.20 0.00 -0.44 -0.27 0.00 -0.15 0.01 0.00 11 7 0.00 0.15 0.00 0.00 -0.11 0.00 -0.05 -0.06 0.00 12 1 -0.01 0.39 0.00 -0.01 0.51 0.00 -0.07 0.46 0.00 22 23 24 A A A Frequencies -- 1400.6259 1492.5141 1492.8524 Red. masses -- 1.9487 4.2396 4.2351 Frc consts -- 2.2523 5.5643 5.5609 IR Inten -- 10.7772 494.0702 493.9436 Atom AN X Y Z X Y Z X Y Z 1 5 0.18 0.09 0.00 0.21 -0.03 0.00 0.12 0.20 0.00 2 1 -0.38 -0.25 0.00 -0.05 -0.21 0.00 -0.23 0.01 0.00 3 5 -0.06 0.13 0.00 0.16 -0.09 0.00 0.06 0.25 0.00 4 1 -0.07 -0.31 0.00 0.18 0.09 0.00 0.08 -0.23 0.00 5 5 0.02 -0.09 0.00 0.24 -0.10 0.00 0.04 0.17 0.00 6 1 -0.18 -0.02 0.00 -0.20 0.15 0.00 0.13 0.15 0.00 7 7 -0.02 -0.08 0.00 -0.25 0.12 0.00 0.00 -0.10 0.00 8 1 -0.21 0.02 0.00 0.52 -0.30 0.00 -0.13 -0.03 0.00 9 7 0.07 0.02 0.00 -0.19 -0.03 0.00 -0.16 -0.16 0.00 10 1 -0.50 -0.33 0.00 0.29 0.26 0.00 0.43 0.20 0.00 11 7 -0.06 0.05 0.00 -0.09 0.10 0.00 -0.03 -0.27 0.00 12 1 -0.06 -0.41 0.00 -0.08 -0.22 0.00 -0.05 0.57 0.00 25 26 27 A A A Frequencies -- 2640.3468 2640.4792 2650.3322 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5129 4.5134 4.5564 IR Inten -- 283.5940 283.5863 0.0253 Atom AN X Y Z X Y Z X Y Z 1 5 0.04 -0.06 0.00 0.01 -0.02 0.00 0.03 -0.05 0.00 2 1 -0.41 0.67 0.00 -0.12 0.20 0.00 -0.30 0.49 0.00 3 5 0.06 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 4 1 -0.58 -0.02 0.00 0.56 0.01 0.00 0.57 0.01 0.00 5 5 -0.01 -0.01 0.00 -0.04 -0.07 0.00 0.03 0.05 0.00 6 1 0.09 0.16 0.00 0.38 0.69 0.00 -0.28 -0.51 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 3641.3362 3643.0719 3643.3090 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4122 8.4149 8.4160 IR Inten -- 0.3925 39.3135 39.5546 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.02 -0.04 0.00 -0.03 -0.05 0.00 0.00 0.01 0.00 8 1 0.31 0.57 0.00 0.36 0.65 0.00 -0.06 -0.11 0.00 9 7 -0.02 0.03 0.00 0.01 -0.02 0.00 -0.03 0.05 0.00 10 1 0.27 -0.44 0.00 -0.17 0.27 0.00 0.41 -0.68 0.00 11 7 0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 12 1 -0.55 -0.01 0.00 0.58 0.01 0.00 0.59 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 5 and mass 11.00931 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 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.48010 342.48659 684.96659 X 0.99986 -0.01654 -0.00005 Y 0.01654 0.99986 0.00000 Z 0.00005 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25290 0.25290 0.12645 Rotational constants (GHZ): 5.26962 5.26952 2.63479 Zero-point vibrational energy 245817.7 (Joules/Mol) 58.75183 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 415.04 417.79 581.85 755.59 755.70 (Kelvin) 1020.20 1023.15 1053.41 1244.09 1334.67 1335.14 1348.38 1359.17 1359.57 1359.79 1513.69 1555.01 1555.36 1792.63 1890.98 2014.71 2015.19 2147.39 2147.88 3798.87 3799.06 3813.23 5239.06 5241.56 5241.90 Zero-point correction= 0.093627 (Hartree/Particle) Thermal correction to Energy= 0.098837 Thermal correction to Enthalpy= 0.099782 Thermal correction to Gibbs Free Energy= 0.065501 Sum of electronic and zero-point Energies= -242.590971 Sum of electronic and thermal Energies= -242.585760 Sum of electronic and thermal Enthalpies= -242.584816 Sum of electronic and thermal Free Energies= -242.619097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.021 20.441 72.150 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.888 Vibrational 60.244 14.480 7.168 Vibration 1 0.685 1.695 1.483 Vibration 2 0.686 1.692 1.472 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.744169D-30 -30.128328 -69.373040 Total V=0 0.864990D+13 12.937011 29.788569 Vib (Bot) 0.255560D-42 -42.592508 -98.072873 Vib (Bot) 1 0.663474D+00 -0.178176 -0.410266 Vib (Bot) 2 0.658430D+00 -0.181490 -0.417896 Vib (Bot) 3 0.439307D+00 -0.357232 -0.822557 Vib (Bot) 4 0.305901D+00 -0.514419 -1.184494 Vib (Bot) 5 0.305837D+00 -0.514510 -1.184703 Vib (V=0) 0.297052D+01 0.472832 1.088736 Vib (V=0) 1 0.133078D+01 0.124107 0.285766 Vib (V=0) 2 0.132676D+01 0.122792 0.282739 Vib (V=0) 3 0.116558D+01 0.066540 0.153215 Vib (V=0) 4 0.108615D+01 0.035891 0.082642 Vib (V=0) 5 0.108612D+01 0.035878 0.082611 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101466D+06 5.006321 11.527479 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000060523 -0.000104242 -0.000062124 2 1 -0.000024083 0.000036500 0.000018112 3 5 -0.000091573 0.000003333 -0.000037950 4 1 0.000042959 -0.000001280 -0.000006674 5 5 0.000057156 0.000124437 -0.000062214 6 1 -0.000025155 -0.000037027 0.000018118 7 7 0.000068283 0.000199455 0.000100786 8 1 0.000005133 -0.000019595 -0.000040433 9 7 0.000102220 -0.000232782 0.000100811 10 1 0.000008206 0.000022038 -0.000040412 11 7 -0.000220914 0.000007155 0.000014701 12 1 0.000017245 0.000002009 -0.000002722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232782 RMS 0.000081705 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 0.01377 0.02653 0.03931 Eigenvalues --- 0.03933 0.04351 0.04713 0.04733 0.05460 Eigenvalues --- 0.05463 0.08141 0.08145 0.13847 0.16547 Eigenvalues --- 0.16596 0.17016 0.17475 0.22382 0.32871 Eigenvalues --- 0.32886 0.60014 0.60031 0.71546 0.74297 Eigenvalues --- 0.99841 0.99886 1.15147 1.15168 1.15382 Angle between quadratic step and forces= 65.08 degrees. Linear search not attempted -- first point. TrRot= -0.000011 -0.000005 0.000326 0.000000 -0.000079 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.38087 0.00006 0.00000 0.00003 0.00002 -1.38085 Y1 2.36868 -0.00010 0.00000 -0.00011 -0.00011 2.36857 Z1 0.00017 -0.00006 0.00000 -0.00005 0.00016 0.00034 X2 -2.51813 -0.00002 0.00000 -0.00012 -0.00014 -2.51826 Y2 4.31970 0.00004 0.00000 0.00004 0.00004 4.31973 Z2 0.00021 0.00002 0.00000 -0.00020 -0.00007 0.00014 X3 2.74180 -0.00009 0.00000 -0.00021 -0.00022 2.74158 Y3 0.01152 0.00000 0.00000 -0.00003 -0.00004 0.01149 Z3 0.00058 -0.00004 0.00000 -0.00007 0.00047 0.00105 X4 5.00006 0.00004 0.00000 0.00000 -0.00001 5.00005 Y4 0.02101 0.00000 0.00000 0.00005 0.00004 0.02105 Z4 0.00304 -0.00001 0.00000 -0.00231 -0.00159 0.00144 X5 -1.36092 0.00006 0.00000 0.00012 0.00011 -1.36081 Y5 -2.38021 0.00012 0.00000 0.00023 0.00022 -2.37998 Z5 0.00017 -0.00006 0.00000 -0.00005 0.00017 0.00034 X6 -2.48173 -0.00003 0.00000 -0.00013 -0.00015 -2.48188 Y6 -4.34071 -0.00004 0.00000 0.00012 0.00012 -4.34059 Z6 0.00021 0.00002 0.00000 -0.00020 -0.00007 0.00014 X7 1.32183 0.00007 0.00000 0.00014 0.00013 1.32196 Y7 2.31177 0.00020 0.00000 0.00040 0.00039 2.31217 Z7 -0.00101 0.00010 0.00000 0.00139 0.00182 0.00081 X8 2.26871 0.00001 0.00000 0.00037 0.00036 2.26907 Y8 3.96837 -0.00002 0.00000 0.00020 0.00020 3.96857 Z8 0.00172 -0.00004 0.00000 -0.00125 -0.00074 0.00098 X9 1.34121 0.00010 0.00000 0.00030 0.00029 1.34150 Y9 -2.30058 -0.00023 0.00000 -0.00055 -0.00055 -2.30114 Z9 -0.00101 0.00010 0.00000 0.00139 0.00182 0.00081 X10 2.30198 0.00001 0.00000 0.00052 0.00051 2.30249 Y10 -3.94916 0.00002 0.00000 -0.00034 -0.00035 -3.94951 Z10 0.00172 -0.00004 0.00000 -0.00125 -0.00074 0.00098 X11 -2.66302 -0.00022 0.00000 -0.00047 -0.00049 -2.66350 Y11 -0.01119 0.00001 0.00000 0.00005 0.00005 -0.01114 Z11 0.00026 0.00001 0.00000 -0.00026 -0.00015 0.00011 X12 -4.57111 0.00002 0.00000 -0.00041 -0.00042 -4.57153 Y12 -0.01921 0.00000 0.00000 0.00000 -0.00001 -0.01921 Z12 0.00085 0.00000 0.00000 -0.00104 -0.00108 -0.00022 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 11 17:51:04 2018.