Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7568. 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. 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 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 03-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sp2416\Desktop\2nd year lab\NH3BH3\sp_nh3bh3_freq.chk 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -1.17102 -1.24166 H -1.01413 0.58551 -1.24166 H 1.01413 0.58551 -1.24166 H 0. 0.95078 1.09673 H -0.8234 -0.47539 1.09673 H 0.8234 -0.47539 1.09673 B 0. 0. -0.93681 N 0. 0. 0.73127 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 0.000000 -1.171017 -1.241661 2 1 0 -1.014130 0.585508 -1.241661 3 1 0 1.014130 0.585508 -1.241661 4 1 0 0.000000 0.950776 1.096727 5 1 0 -0.823396 -0.475388 1.096727 6 1 0 0.823396 -0.475388 1.096727 7 5 0 0.000000 0.000000 -0.936813 8 7 0 0.000000 0.000000 0.731266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028260 0.000000 3 H 2.028260 2.028260 0.000000 4 H 3.157541 2.574867 2.574867 0.000000 5 H 2.574867 2.574867 3.157540 1.646792 0.000000 6 H 2.574867 3.157540 2.574867 1.646792 1.646792 7 B 1.210047 1.210046 1.210046 2.244830 2.244830 8 N 2.294280 2.294280 2.294280 1.018595 1.018595 6 7 8 6 H 0.000000 7 B 2.244830 0.000000 8 N 1.018595 1.668079 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.171017 0.000000 -1.241661 2 1 0 0.585508 1.014130 -1.241661 3 1 0 0.585508 -1.014130 -1.241661 4 1 0 0.950776 0.000000 1.096727 5 1 0 -0.475388 0.823396 1.096727 6 1 0 -0.475388 -0.823396 1.096727 7 5 0 0.000000 0.000000 -0.936813 8 7 0 0.000000 0.000000 0.731266 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4650147 17.4997020 17.4997020 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4351844348 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587207. 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) = -83.2246903268 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2557799. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.88D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.39D-15 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 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) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50376 -0.34680 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45500 0.45500 0.47856 Alpha virt. eigenvalues -- 0.65292 0.65293 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88739 0.95655 0.95655 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18497 1.44149 1.54905 1.54905 Alpha virt. eigenvalues -- 1.66071 1.76065 1.76065 2.00514 2.08656 Alpha virt. eigenvalues -- 2.18090 2.18090 2.27034 2.27034 2.29437 Alpha virt. eigenvalues -- 2.44313 2.44313 2.44789 2.69149 2.69149 Alpha virt. eigenvalues -- 2.72439 2.90647 2.90647 3.04019 3.16344 Alpha virt. eigenvalues -- 3.21874 3.21874 3.40168 3.40168 3.63708 Alpha virt. eigenvalues -- 4.11337 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 -0.02019 0.00000 2 2S 0.00008 0.00507 0.00792 -0.01935 0.00000 3 3PX 0.00001 0.00030 0.00134 -0.00045 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00091 5 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 6 2 H 1S 0.00004 -0.00063 0.00783 0.01009 0.01748 7 2S 0.00008 0.00507 0.00792 0.00967 0.01675 8 3PX -0.00001 -0.00015 -0.00067 0.00057 -0.00059 9 3PY -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 10 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 11 3 H 1S 0.00004 -0.00063 0.00783 0.01009 -0.01748 12 2S 0.00008 0.00507 0.00792 0.00967 -0.01675 13 3PX -0.00001 -0.00015 -0.00067 0.00057 0.00059 14 3PY 0.00001 0.00026 0.00116 0.00059 -0.00011 15 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 16 4 H 1S 0.00022 0.00012 0.13830 0.27403 0.00000 17 2S -0.00040 0.00134 0.01201 0.15458 0.00000 18 3PX 0.00008 -0.00013 -0.01846 -0.00935 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.01217 20 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 21 5 H 1S 0.00022 0.00012 0.13830 -0.13701 0.23732 22 2S -0.00040 0.00134 0.01201 -0.07729 0.13387 23 3PX -0.00004 0.00007 0.00923 0.00679 0.00932 24 3PY 0.00007 -0.00011 -0.01599 0.00932 -0.00397 25 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00566 26 6 H 1S 0.00022 0.00012 0.13830 -0.13701 -0.23732 27 2S -0.00040 0.00134 0.01201 -0.07729 -0.13387 28 3PX -0.00004 0.00007 0.00923 0.00679 -0.00932 29 3PY -0.00007 0.00011 0.01599 -0.00932 -0.00397 30 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00566 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.04742 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.04742 35 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 36 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 -0.00180 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 -0.00180 39 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 40 4XX 0.00000 -0.00921 -0.00343 -0.00079 0.00000 41 4YY 0.00000 -0.00921 -0.00343 0.00079 0.00000 42 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 44 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.49483 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 50 2PZ 0.00085 0.00036 0.06393 0.00000 0.00000 51 3S 0.00450 0.00152 0.43481 -0.00001 0.00000 52 3PX 0.00000 0.00000 0.00000 0.25310 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.25310 54 3PZ -0.00033 -0.00171 0.02085 0.00000 0.00000 55 4XX -0.00828 -0.00020 -0.00880 0.01243 0.00000 56 4YY -0.00828 -0.00020 -0.00880 -0.01243 0.00000 57 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.01435 59 4XZ 0.00000 0.00000 0.00000 0.01945 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.01945 6 7 8 9 10 O O O O V Eigenvalues -- -0.50376 -0.34680 -0.26700 -0.26700 0.02812 1 1 H 1S -0.10020 0.13724 -0.27187 0.00000 0.01759 2 2S -0.07596 0.14668 -0.31812 0.00000 -0.10501 3 3PX -0.00732 0.00599 -0.00559 0.00000 0.00167 4 3PY 0.00000 0.00000 0.00000 0.00542 0.00000 5 3PZ -0.00295 -0.00065 -0.00495 0.00000 -0.00460 6 2 H 1S -0.10020 0.13724 0.13593 0.23545 0.01759 7 2S -0.07596 0.14668 0.15905 0.27550 -0.10500 8 3PX 0.00366 -0.00299 0.00267 -0.00477 -0.00083 9 3PY 0.00634 -0.00518 -0.00477 -0.00283 -0.00144 10 3PZ -0.00295 -0.00065 0.00247 0.00429 -0.00460 11 3 H 1S -0.10020 0.13724 0.13593 -0.23545 0.01759 12 2S -0.07596 0.14668 0.15905 -0.27550 -0.10500 13 3PX 0.00366 -0.00299 0.00267 0.00477 -0.00083 14 3PY -0.00634 0.00518 0.00477 -0.00283 0.00144 15 3PZ -0.00295 -0.00065 0.00247 -0.00429 -0.00460 16 4 H 1S 0.06600 0.04111 -0.06625 0.00000 -0.06483 17 2S 0.03295 0.06123 -0.06972 0.00000 -0.84306 18 3PX -0.00612 -0.00294 0.00110 0.00000 -0.01191 19 3PY 0.00000 0.00000 0.00000 -0.00172 0.00000 20 3PZ 0.00819 0.00995 -0.00226 0.00000 -0.00241 21 5 H 1S 0.06600 0.04111 0.03313 -0.05738 -0.06483 22 2S 0.03295 0.06124 0.03486 -0.06037 -0.84307 23 3PX 0.00306 0.00147 -0.00102 -0.00122 0.00595 24 3PY -0.00530 -0.00254 -0.00122 0.00039 -0.01031 25 3PZ 0.00819 0.00995 0.00113 -0.00196 -0.00241 26 6 H 1S 0.06600 0.04111 0.03313 0.05738 -0.06483 27 2S 0.03295 0.06124 0.03486 0.06037 -0.84307 28 3PX 0.00306 0.00147 -0.00102 0.00122 0.00595 29 3PY 0.00530 0.00254 0.00122 0.00039 0.01031 30 3PZ 0.00819 0.00995 0.00113 0.00196 -0.00241 31 7 B 1S 0.16044 -0.09550 0.00000 0.00000 -0.01379 32 2S -0.24182 0.16416 0.00000 0.00000 0.01917 33 2PX 0.00000 0.00000 0.37435 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.37435 0.00000 35 2PZ -0.07407 -0.23493 0.00000 0.00000 -0.11811 36 3S -0.15366 0.13996 0.00001 0.00000 0.21168 37 3PX 0.00000 0.00000 0.15726 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.15726 0.00000 39 3PZ -0.01271 -0.04998 0.00000 0.00000 -0.22367 40 4XX 0.00312 0.01772 -0.02099 0.00000 -0.00123 41 4YY 0.00312 0.01772 0.02099 0.00000 -0.00123 42 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 43 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 44 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 46 8 N 1S 0.01263 0.05033 0.00000 0.00000 -0.13142 47 2S -0.02578 -0.12066 0.00000 0.00000 0.19938 48 2PX 0.00000 0.00000 -0.07189 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.07189 0.00000 50 2PZ 0.39113 0.38010 0.00000 0.00000 0.16050 51 3S -0.05276 -0.22894 0.00000 0.00000 1.77328 52 3PX 0.00000 0.00000 -0.02332 0.00000 -0.00001 53 3PY 0.00000 0.00000 0.00000 -0.02333 0.00000 54 3PZ 0.24650 0.25606 0.00000 0.00000 0.30129 55 4XX 0.00144 -0.00033 -0.00554 0.00000 -0.04114 56 4YY 0.00144 -0.00033 0.00554 0.00000 -0.04114 57 4ZZ -0.00292 0.01054 0.00000 0.00000 -0.02853 58 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 59 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10581 0.10581 0.18567 0.22063 0.22063 1 1 H 1S 0.00000 -0.00728 0.04530 0.10417 0.00000 2 2S 0.00000 0.02732 0.31450 1.89438 0.00000 3 3PX 0.00000 0.00041 -0.00391 -0.00004 0.00000 4 3PY 0.00215 0.00000 0.00000 0.00000 0.01725 5 3PZ 0.00000 0.00358 0.01322 -0.00017 0.00000 6 2 H 1S 0.00631 0.00364 0.04530 -0.05209 -0.09022 7 2S -0.02366 -0.01366 0.31448 -0.94734 -1.64067 8 3PX -0.00075 0.00172 0.00195 0.01293 -0.00749 9 3PY 0.00085 -0.00075 0.00338 -0.00749 0.00428 10 3PZ -0.00310 -0.00179 0.01322 0.00008 0.00015 11 3 H 1S -0.00631 0.00364 0.04530 -0.05209 0.09022 12 2S 0.02366 -0.01366 0.31448 -0.94734 1.64067 13 3PX 0.00075 0.00172 0.00195 0.01293 0.00749 14 3PY 0.00085 0.00075 -0.00338 0.00749 0.00428 15 3PZ 0.00310 -0.00179 0.01322 0.00008 -0.00015 16 4 H 1S 0.00000 0.13876 -0.04233 -0.05438 0.00000 17 2S 0.00000 1.57187 -0.43321 -0.10345 0.00000 18 3PX 0.00000 0.00463 -0.00205 -0.00099 0.00000 19 3PY -0.00817 0.00000 0.00000 0.00000 -0.00143 20 3PZ 0.00000 0.00571 0.00399 -0.01848 0.00000 21 5 H 1S 0.12016 -0.06938 -0.04233 0.02719 -0.04709 22 2S 1.36127 -0.78593 -0.43321 0.05172 -0.08959 23 3PX -0.00554 -0.00497 0.00103 -0.00132 -0.00019 24 3PY 0.00143 -0.00554 -0.00178 -0.00019 -0.00110 25 3PZ 0.00495 -0.00286 0.00399 0.00924 -0.01600 26 6 H 1S -0.12016 -0.06938 -0.04233 0.02719 0.04709 27 2S -1.36127 -0.78593 -0.43321 0.05172 0.08959 28 3PX 0.00554 -0.00497 0.00103 -0.00132 0.00019 29 3PY 0.00143 0.00554 0.00178 0.00019 -0.00110 30 3PZ -0.00495 -0.00286 0.00399 0.00924 0.01600 31 7 B 1S 0.00000 0.00000 -0.03309 -0.00001 0.00000 32 2S 0.00000 0.00000 0.02361 0.00001 0.00000 33 2PX 0.00000 -0.03244 0.00001 0.30285 0.00000 34 2PY -0.03244 0.00000 0.00000 0.00000 0.30285 35 2PZ 0.00000 0.00000 0.36097 0.00000 0.00000 36 3S 0.00000 0.00000 0.16948 0.00023 0.00000 37 3PX 0.00000 0.14052 0.00001 1.89347 0.00000 38 3PY 0.14052 0.00000 0.00000 0.00000 1.89347 39 3PZ 0.00000 0.00000 1.36263 -0.00001 0.00000 40 4XX 0.00000 0.00414 0.01402 0.01682 0.00000 41 4YY 0.00000 -0.00414 0.01401 -0.01681 0.00000 42 4ZZ 0.00000 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4XZ 0.00068 0.00009 0.00001 0.00006 -0.00001 60 4YZ 0.00204 0.00027 0.00006 0.00003 -0.00002 26 27 28 29 30 26 6 H 1S 0.20931 27 2S 0.07022 0.06747 28 3PX 0.00000 0.00000 0.00046 29 3PY 0.00000 0.00000 0.00000 0.00079 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX -0.00008 -0.00062 0.00000 0.00000 0.00001 34 2PY -0.00023 -0.00185 0.00000 0.00000 0.00003 35 2PZ -0.00050 -0.00458 0.00000 -0.00001 0.00017 36 3S -0.00121 0.00178 -0.00001 -0.00003 -0.00002 37 3PX -0.00050 -0.00111 -0.00001 0.00000 0.00001 38 3PY -0.00150 -0.00333 0.00000 0.00000 0.00003 39 3PZ -0.00164 -0.00304 -0.00001 -0.00003 0.00010 40 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 41 4YY 0.00001 0.00029 0.00000 0.00000 0.00000 42 4ZZ 0.00000 -0.00058 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00002 0.00004 0.00000 0.00000 0.00000 45 4YZ 0.00005 0.00013 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00009 -0.00026 -0.00006 47 2S 0.02709 -0.00263 0.00110 0.00331 0.00084 48 2PX 0.02122 0.00741 0.00022 0.00188 0.00027 49 2PY 0.06366 0.02224 0.00188 0.00079 0.00082 50 2PZ 0.01169 0.00516 0.00042 0.00125 0.00105 51 3S 0.03829 -0.01480 0.00070 0.00210 0.00077 52 3PX 0.01831 0.01023 0.00060 0.00057 0.00009 53 3PY 0.05493 0.03069 0.00057 -0.00007 0.00026 54 3PZ 0.01178 0.00928 0.00014 0.00042 0.00178 55 4XX -0.00135 -0.00097 0.00000 -0.00012 -0.00002 56 4YY 0.00057 0.00092 -0.00009 0.00000 -0.00001 57 4ZZ -0.00032 0.00035 -0.00001 -0.00004 0.00001 58 4XY 0.00182 0.00023 -0.00002 0.00002 0.00002 59 4XZ 0.00068 0.00009 0.00001 0.00006 -0.00001 60 4YZ 0.00204 0.00027 0.00006 0.00003 -0.00002 31 32 33 34 35 31 7 B 1S 2.04322 32 2S 0.00018 0.18005 33 2PX 0.00000 0.00000 0.28477 34 2PY 0.00000 0.00000 0.00000 0.28477 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12481 36 3S -0.02516 0.09821 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07332 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07332 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00094 47 2S -0.00001 0.00050 0.00000 0.00000 0.01636 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00022 0.00729 0.00000 0.00000 0.04451 51 3S 0.00025 -0.00444 0.00000 0.00000 0.04502 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00134 0.00000 54 3PZ -0.00273 0.01607 0.00000 0.00000 0.05583 55 4XX 0.00000 -0.00010 0.00000 0.00000 -0.00009 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00009 57 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00162 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00100 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 36 37 38 39 40 36 3S 0.08854 37 3PX 0.00000 0.04947 38 3PY 0.00000 0.00000 0.04947 39 3PZ 0.00000 0.00000 0.00000 0.00550 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00895 0.00000 0.00000 0.00188 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00275 0.00000 0.00000 50 2PZ 0.00207 0.00000 0.00000 0.00657 -0.00049 51 3S -0.02821 0.00000 0.00000 0.00979 -0.00170 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00226 0.00000 0.00000 0.00779 -0.00334 55 4XX -0.00003 0.00000 0.00000 0.00006 0.00001 56 4YY -0.00003 0.00000 0.00000 0.00006 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00052 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00172 42 4ZZ -0.00037 0.00275 43 4XY 0.00000 0.00000 0.00118 44 4XZ 0.00000 0.00000 0.00000 0.00018 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00360 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00061 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 50 2PZ -0.00049 0.00744 0.00000 0.00000 0.00000 51 3S -0.00170 0.00847 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00077 54 3PZ -0.00334 0.00915 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39925 48 2PX 0.00000 0.00000 0.50004 49 2PY 0.00000 0.00000 0.00000 0.50004 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60308 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20260 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48855 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12921 54 3PZ 0.00000 0.00000 0.00000 0.25354 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00067 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00049 59 4XZ 0.00000 0.00000 0.00000 0.00126 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58890 3 3PX 0.00363 4 3PY 0.00107 5 3PZ 0.00090 6 2 H 1S 0.52246 7 2S 0.58890 8 3PX 0.00171 9 3PY 0.00299 10 3PZ 0.00090 11 3 H 1S 0.52246 12 2S 0.58890 13 3PX 0.00171 14 3PY 0.00299 15 3PZ 0.00090 16 4 H 1S 0.50803 17 2S 0.16572 18 3PX 0.01324 19 3PY 0.00416 20 3PZ 0.00657 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.00643 24 3PY 0.01097 25 3PZ 0.00657 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.00643 29 3PY 0.01097 30 3PZ 0.00657 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60232 35 2PZ 0.31528 36 3S 0.33514 37 3PX 0.25530 38 3PY 0.25530 39 3PZ 0.04273 40 4XX 0.01262 41 4YY 0.01262 42 4ZZ 0.00903 43 4XY 0.00958 44 4XZ 0.00280 45 4YZ 0.00280 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80878 50 2PZ 0.92305 51 3S 0.84749 52 3PX 0.43256 53 3PY 0.43256 54 3PZ 0.57289 55 4XX -0.01099 56 4YY -0.01099 57 4ZZ -0.01309 58 4XY 0.00459 59 4XZ 0.00812 60 4YZ 0.00812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766740 -0.020037 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020037 0.766740 -0.020037 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020037 0.766740 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418959 -0.021355 -0.021355 5 H -0.001439 -0.001439 0.003400 -0.021355 0.418959 -0.021355 6 H -0.001439 0.003400 -0.001439 -0.021355 -0.021355 0.418959 7 B 0.417340 0.417340 0.417340 -0.017536 -0.017536 -0.017536 8 N -0.027552 -0.027552 -0.027552 0.338487 0.338487 0.338487 7 8 1 H 0.417340 -0.027552 2 H 0.417340 -0.027552 3 H 0.417340 -0.027552 4 H -0.017536 0.338487 5 H -0.017536 0.338487 6 H -0.017536 0.338487 7 B 3.582043 0.182850 8 N 0.182850 6.475946 Mulliken charges: 1 1 H -0.116976 2 H -0.116976 3 H -0.116976 4 H 0.302277 5 H 0.302277 6 H 0.302277 7 B 0.035696 8 N -0.591599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315232 8 N 0.315232 APT charges: 1 1 H -0.235402 2 H -0.235404 3 H -0.235404 4 H 0.180594 5 H 0.180598 6 H 0.180598 7 B 0.527809 8 N -0.363391 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178401 8 N 0.178398 Electronic spatial extent (au): = 117.9512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5647 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5750 YY= -15.5750 ZZ= -16.1088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1779 YY= 0.1779 ZZ= -0.3559 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5920 YYY= 0.0000 ZZZ= 18.3917 XYY= -1.5920 XXY= 0.0000 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2968 YYYY= -34.2968 ZZZZ= -106.7198 XXXY= 0.0000 XXXZ= 0.7842 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4323 XXZZ= -23.5231 YYZZ= -23.5231 XXYZ= 0.0000 YYXZ= -0.7842 ZZXY= 0.0000 N-N= 4.043518443485D+01 E-N=-2.729569851325D+02 KE= 8.236642271704D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413421 21.956808 2 O -6.674658 10.799455 3 O -0.947383 1.854143 4 O -0.547844 1.347934 5 O -0.547844 1.347935 6 O -0.503761 1.216498 7 O -0.346803 1.214021 8 O -0.266998 0.723209 9 O -0.266998 0.723210 10 V 0.028122 1.063497 11 V 0.105810 1.056130 12 V 0.105811 1.056128 13 V 0.185666 1.078782 14 V 0.220631 0.666550 15 V 0.220634 0.666550 16 V 0.249551 1.207460 17 V 0.455004 1.389696 18 V 0.455005 1.389695 19 V 0.478556 1.641465 20 V 0.652925 1.724218 21 V 0.652927 1.724211 22 V 0.668619 2.061162 23 V 0.788704 2.228034 24 V 0.801344 2.818021 25 V 0.801344 2.818016 26 V 0.887392 2.302790 27 V 0.956550 2.076329 28 V 0.956551 2.076328 29 V 0.999396 2.325109 30 V 1.184970 2.115818 31 V 1.184970 2.115817 32 V 1.441487 2.589200 33 V 1.549050 2.505722 34 V 1.549051 2.505722 35 V 1.660707 2.851531 36 V 1.760649 2.729908 37 V 1.760650 2.729908 38 V 2.005135 2.906524 39 V 2.086564 2.772304 40 V 2.180903 3.441943 41 V 2.180904 3.441941 42 V 2.270343 3.109462 43 V 2.270344 3.109462 44 V 2.294374 3.614730 45 V 2.443132 3.301784 46 V 2.443133 3.301784 47 V 2.447888 3.174269 48 V 2.691492 3.490028 49 V 2.691492 3.490029 50 V 2.724387 3.721798 51 V 2.906465 3.974088 52 V 2.906465 3.974088 53 V 3.040187 4.391460 54 V 3.163436 5.630418 55 V 3.218740 4.592844 56 V 3.218741 4.592843 57 V 3.401677 5.212739 58 V 3.401679 5.212739 59 V 3.637084 7.738838 60 V 4.113370 9.217255 Total kinetic energy from orbitals= 8.236642271704D+01 Exact polarizability: 24.110 0.000 24.111 0.000 0.000 22.952 Approx polarizability: 31.245 0.000 31.245 0.000 0.000 26.341 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0571 -0.0506 -0.0074 21.3946 21.4048 40.8496 Low frequencies --- 266.0618 632.3619 640.1196 Diagonal vibrational polarizability: 2.5454684 2.5454811 5.0216469 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 E Frequencies -- 266.0475 632.3619 640.1194 Red. masses -- 1.0078 4.9959 1.0451 Frc consts -- 0.0420 1.1771 0.2523 IR Inten -- 0.0000 13.9979 3.5345 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.36 0.00 0.03 0.00 0.29 0.00 -0.15 0.00 2 1 -0.32 0.18 0.00 -0.02 -0.03 0.29 0.02 -0.12 -0.40 3 1 0.32 0.18 0.00 -0.02 0.03 0.29 -0.02 -0.12 0.40 4 1 0.00 -0.45 0.00 0.00 0.00 -0.36 0.00 -0.21 0.00 5 1 0.39 0.22 0.00 0.00 0.00 -0.36 -0.02 -0.18 0.51 6 1 -0.39 0.22 0.00 0.00 0.00 -0.36 0.02 -0.18 -0.51 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.05 0.00 4 5 6 E E E Frequencies -- 640.1210 1069.5088 1069.5091 Red. masses -- 1.0451 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5369 40.5370 40.5344 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.00 0.46 0.00 -0.17 0.00 -0.04 0.00 0.63 2 1 -0.14 0.02 -0.23 0.06 -0.07 -0.54 -0.14 0.06 -0.32 3 1 -0.14 -0.02 -0.23 -0.06 -0.07 0.55 -0.14 -0.06 -0.31 4 1 -0.17 0.00 0.59 0.00 0.13 0.00 0.07 0.00 -0.45 5 1 -0.20 -0.02 -0.29 0.03 0.08 -0.39 0.11 0.03 0.22 6 1 -0.20 0.02 -0.29 -0.03 0.08 0.39 0.11 -0.03 0.22 7 5 0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 8 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 7 8 9 A E E Frequencies -- 1196.7462 1203.6037 1203.6041 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9665 0.9055 0.9055 IR Inten -- 109.0026 3.4976 3.4985 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.00 0.55 0.00 0.75 0.00 -0.13 0.00 0.28 2 1 0.09 0.15 0.55 -0.38 0.09 -0.24 0.53 -0.38 -0.14 3 1 0.09 -0.15 0.55 0.38 0.09 0.24 0.53 0.38 -0.14 4 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 7 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A E E Frequencies -- 1329.9821 1676.6087 1676.6088 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2290 1.7481 1.7481 IR Inten -- 113.6622 27.5392 27.5391 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 3 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 4 1 -0.21 0.00 0.53 0.00 0.75 0.00 -0.15 0.00 0.29 5 1 0.11 -0.18 0.53 0.39 0.08 0.25 0.52 0.39 -0.14 6 1 0.11 0.18 0.53 -0.39 0.08 -0.25 0.52 -0.39 -0.14 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 13 14 15 A E E Frequencies -- 2470.3434 2530.3825 2530.3830 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2161 4.2161 IR Inten -- 67.2492 231.3454 231.3160 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 0.00 0.15 0.00 -0.01 0.00 0.78 0.00 0.21 2 1 -0.28 -0.48 0.15 0.35 0.58 -0.19 0.18 0.35 -0.11 3 1 -0.28 0.48 0.15 -0.35 0.58 0.19 0.18 -0.35 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 5 0.00 0.00 -0.04 0.00 -0.10 0.00 -0.10 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A E E Frequencies -- 3462.6008 3579.5193 3579.5197 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2548 8.2444 8.2444 IR Inten -- 2.5105 27.9343 27.9344 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 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 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.55 0.00 0.18 0.76 0.00 0.28 0.00 -0.02 0.00 5 1 -0.27 0.47 0.18 0.18 -0.34 -0.14 -0.34 0.57 0.25 6 1 -0.27 -0.47 0.18 0.18 0.34 -0.14 0.34 0.57 -0.25 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 -0.08 0.00 0.00 0.00 -0.08 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 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56600 103.12983 103.12983 X 0.00000 0.91190 -0.41040 Y 0.00000 0.41040 0.91190 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52576 0.83985 0.83985 Rotational constants (GHZ): 73.46501 17.49970 17.49970 Zero-point vibrational energy 183971.1 (Joules/Mol) 43.97015 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.78 909.83 920.99 920.99 1538.78 (Kelvin) 1538.78 1721.85 1731.72 1731.72 1913.55 2412.26 2412.26 3554.27 3640.65 3640.65 4981.90 5150.12 5150.12 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047612 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.040 3.090 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125899D-21 -21.899978 -50.426562 Total V=0 0.213959D+11 10.330330 23.786464 Vib (Bot) 0.959406D-32 -32.017998 -73.724164 Vib (Bot) 1 0.727872D+00 -0.137945 -0.317630 Vib (V=0) 0.163046D+01 0.212310 0.488862 Vib (V=0) 1 0.138306D+01 0.140842 0.324300 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192875D+04 3.285277 7.564629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001345 0.000118456 0.000036432 2 1 0.000101562 -0.000060376 0.000036387 3 1 -0.000102907 -0.000058046 0.000036387 4 1 -0.000000361 -0.000100990 -0.000049821 5 1 0.000087435 0.000050124 -0.000049624 6 1 -0.000087074 0.000050750 -0.000049624 7 5 0.000000000 0.000000049 -0.000026956 8 7 0.000000000 0.000000033 0.000066819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118456 RMS 0.000060910 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 --- 0.00270 0.01764 0.01764 0.04248 0.05834 Eigenvalues --- 0.05834 0.08909 0.08909 0.12363 0.14028 Eigenvalues --- 0.14028 0.19821 0.30432 0.50810 0.50810 Eigenvalues --- 0.61180 0.94706 0.94707 Angle between quadratic step and forces= 44.54 degrees. ClnCor: largest displacement from symmetrization is 4.56D-06 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 8. TrRot= 0.000000 0.000000 0.000012 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00013 0.00013 0.00013 Y1 -2.21290 0.00012 0.00000 0.00053 0.00053 -2.21237 Z1 -2.34640 0.00004 0.00000 0.00041 0.00042 -2.34598 X2 -1.91643 0.00010 0.00000 0.00039 0.00039 -1.91604 Y2 1.10645 -0.00006 0.00000 -0.00038 -0.00038 1.10607 Z2 -2.34640 0.00004 0.00000 0.00041 0.00042 -2.34598 X3 1.91643 -0.00010 0.00000 -0.00052 -0.00052 1.91591 Y3 1.10645 -0.00006 0.00000 -0.00015 -0.00015 1.10630 Z3 -2.34640 0.00004 0.00000 0.00041 0.00042 -2.34598 X4 0.00000 0.00000 0.00000 0.00016 0.00016 0.00016 Y4 1.79671 -0.00010 0.00000 -0.00017 -0.00017 1.79654 Z4 2.07251 -0.00005 0.00000 -0.00049 -0.00048 2.07204 X5 -1.55599 0.00009 0.00000 0.00007 0.00007 -1.55593 Y5 -0.89835 0.00005 0.00000 0.00022 0.00022 -0.89813 Z5 2.07251 -0.00005 0.00000 -0.00049 -0.00048 2.07204 X6 1.55599 -0.00009 0.00000 -0.00023 -0.00023 1.55577 Y6 -0.89835 0.00005 0.00000 -0.00006 -0.00006 -0.89841 Z6 2.07251 -0.00005 0.00000 -0.00049 -0.00048 2.07204 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.77032 -0.00003 0.00000 0.00035 0.00037 -1.76995 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.38189 0.00007 0.00000 -0.00021 -0.00020 1.38169 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-1.658558D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 12:35:55 2018.