Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10228. 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 07-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\phw417\Desktop\2ndyearlab\ANGUS_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 1.01407 0.58548 -1.24165 H 0. -1.17095 -1.24165 H -1.01407 0.58548 -1.24165 B 0. 0. -0.93663 H 0. 0.95065 1.0968 H -0.82329 -0.47533 1.0968 H 0.82329 -0.47533 1.0968 N 0. 0. 0.7311 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 1.014074 0.585476 -1.241650 2 1 0 0.000000 -1.170952 -1.241650 3 1 0 -1.014074 0.585476 -1.241650 4 5 0 0.000000 0.000000 -0.936631 5 1 0 0.000000 0.950650 1.096803 6 1 0 -0.823287 -0.475325 1.096803 7 1 0 0.823287 -0.475325 1.096803 8 7 0 0.000000 0.000000 0.731100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028148 0.000000 3 H 2.028148 2.028148 0.000000 4 B 1.210027 1.210027 1.210027 0.000000 5 H 2.574890 3.157461 2.574890 2.244680 0.000000 6 H 3.157460 2.574890 2.574890 2.244680 1.646574 7 H 2.574890 2.574890 3.157460 2.244680 1.646574 8 N 2.294095 2.294095 2.294095 1.667731 1.018565 6 7 8 6 H 0.000000 7 H 1.646574 0.000000 8 N 1.018565 1.018565 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.014074 0.585476 -1.241650 2 1 0 0.000000 -1.170952 -1.241650 3 1 0 -1.014074 0.585476 -1.241650 4 5 0 0.000000 0.000000 -0.936631 5 1 0 0.000000 0.950650 1.096803 6 1 0 -0.823287 -0.475325 1.096803 7 1 0 0.823287 -0.475325 1.096803 8 7 0 0.000000 0.000000 0.731100 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4776787 17.5041426 17.5041426 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4387388617 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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) = -83.2246901524 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 symmetry-blocked form, NReq=2562281. 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= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.34D-06 6.93D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.72D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.25D-12 7.36D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 4.19D-15 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 86 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41345 -6.67462 -0.94745 -0.54786 -0.54786 Alpha occ. eigenvalues -- -0.50384 -0.34684 -0.26697 -0.26697 Alpha virt. eigenvalues -- 0.02812 0.10579 0.10579 0.18576 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24960 0.45502 0.45502 0.47858 Alpha virt. eigenvalues -- 0.65293 0.65293 0.66863 0.78884 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88735 0.95655 0.95655 0.99947 Alpha virt. eigenvalues -- 1.18497 1.18497 1.44157 1.54906 1.54906 Alpha virt. eigenvalues -- 1.66085 1.76076 1.76076 2.00524 2.08659 Alpha virt. eigenvalues -- 2.18104 2.18104 2.27025 2.27025 2.29443 Alpha virt. eigenvalues -- 2.44311 2.44311 2.44807 2.69158 2.69158 Alpha virt. eigenvalues -- 2.72482 2.90645 2.90645 3.04026 3.16337 Alpha virt. eigenvalues -- 3.21880 3.21880 3.40184 3.40184 3.63707 Alpha virt. eigenvalues -- 4.11342 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -14.41345 -6.67462 -0.94745 -0.54786 -0.54786 1 1 H 1S 0.00004 -0.00063 0.00783 0.01010 0.01749 2 2S 0.00008 0.00507 0.00792 0.00968 0.01676 3 3PX -0.00001 -0.00026 -0.00116 -0.00059 -0.00011 4 3PY -0.00001 -0.00015 -0.00067 0.00057 -0.00059 5 3PZ -0.00002 0.00009 0.00083 0.00030 0.00051 6 2 H 1S 0.00004 -0.00063 0.00783 -0.02019 0.00000 7 2S 0.00008 0.00507 0.00792 -0.01935 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00091 9 3PY 0.00001 0.00030 0.00134 -0.00045 0.00000 10 3PZ -0.00002 0.00009 0.00083 -0.00059 0.00000 11 3 H 1S 0.00004 -0.00063 0.00783 0.01010 -0.01749 12 2S 0.00008 0.00507 0.00792 0.00968 -0.01676 13 3PX 0.00001 0.00026 0.00116 0.00059 -0.00011 14 3PY -0.00001 -0.00015 -0.00067 0.00057 0.00059 15 3PZ -0.00002 0.00009 0.00083 0.00030 -0.00051 16 4 B 1S -0.00001 0.99298 -0.02705 0.00000 0.00000 17 2S -0.00017 0.05630 0.03785 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.04744 19 2PY 0.00000 0.00000 0.00000 0.04744 0.00000 20 2PZ 0.00021 0.00146 0.04155 0.00000 0.00000 21 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 -0.00182 23 3PY 0.00000 0.00000 0.00000 -0.00182 0.00000 24 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 25 4XX 0.00000 -0.00921 -0.00343 0.00079 0.00000 26 4YY 0.00000 -0.00921 -0.00343 -0.00079 0.00000 27 4ZZ 0.00046 -0.00924 0.01345 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00091 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00731 30 4YZ 0.00000 0.00000 0.00000 0.00731 0.00000 31 5 H 1S 0.00022 0.00012 0.13831 0.27402 0.00000 32 2S -0.00040 0.00134 0.01201 0.15458 0.00000 33 3PX 0.00000 0.00000 0.00000 0.00000 0.01218 34 3PY 0.00008 -0.00013 -0.01846 -0.00935 0.00000 35 3PZ 0.00003 -0.00023 -0.00528 -0.00654 0.00000 36 6 H 1S 0.00022 0.00012 0.13831 -0.13701 -0.23731 37 2S -0.00040 0.00134 0.01201 -0.07729 -0.13387 38 3PX -0.00007 0.00011 0.01599 -0.00932 -0.00397 39 3PY -0.00004 0.00007 0.00923 0.00679 -0.00932 40 3PZ 0.00003 -0.00023 -0.00528 0.00327 0.00567 41 7 H 1S 0.00022 0.00012 0.13831 -0.13701 0.23731 42 2S -0.00040 0.00134 0.01201 -0.07729 0.13387 43 3PX 0.00007 -0.00011 -0.01599 0.00932 -0.00397 44 3PY -0.00004 0.00007 0.00923 0.00679 0.00932 45 3PZ 0.00003 -0.00023 -0.00528 0.00327 -0.00567 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 0.00000 0.49484 49 2PY 0.00000 0.00000 0.00000 0.49484 0.00000 50 2PZ 0.00085 0.00036 0.06396 0.00000 0.00000 51 3S 0.00450 0.00152 0.43477 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00000 0.25311 53 3PY 0.00000 0.00000 0.00000 0.25311 0.00000 54 3PZ -0.00033 -0.00170 0.02087 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 -0.00781 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.01435 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01946 60 4YZ 0.00000 0.00000 0.00000 0.01946 0.00000 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--V Eigenvalues -- -0.50384 -0.34684 -0.26697 -0.26697 0.02812 1 1 H 1S -0.10014 0.13729 0.13593 0.23544 0.01760 2 2S -0.07590 0.14673 0.15906 0.27549 -0.10496 3 3PX 0.00633 -0.00519 -0.00477 -0.00283 -0.00144 4 3PY 0.00366 -0.00299 0.00267 -0.00477 -0.00083 5 3PZ -0.00295 -0.00065 0.00248 0.00429 -0.00459 6 2 H 1S -0.10014 0.13729 -0.27187 0.00000 0.01760 7 2S -0.07590 0.14673 -0.31811 0.00000 -0.10496 8 3PX 0.00000 0.00000 0.00000 0.00542 0.00000 9 3PY -0.00731 0.00599 -0.00558 0.00000 0.00167 10 3PZ -0.00295 -0.00065 -0.00495 0.00000 -0.00459 11 3 H 1S -0.10014 0.13729 0.13593 -0.23544 0.01760 12 2S -0.07590 0.14673 0.15906 -0.27549 -0.10496 13 3PX -0.00633 0.00519 0.00477 -0.00283 0.00144 14 3PY 0.00366 -0.00299 0.00267 0.00477 -0.00083 15 3PZ -0.00295 -0.00065 0.00248 -0.00429 -0.00459 16 4 B 1S 0.16041 -0.09554 0.00000 0.00000 -0.01378 17 2S -0.24176 0.16422 0.00000 0.00000 0.01914 18 2PX 0.00000 0.00000 0.00000 0.37435 0.00000 19 2PY 0.00000 0.00000 0.37435 0.00000 0.00000 20 2PZ -0.07417 -0.23499 0.00000 0.00000 -0.11810 21 3S -0.15354 0.14000 0.00000 0.00000 0.21162 22 3PX 0.00000 0.00000 0.00000 0.15729 0.00000 23 3PY 0.00000 0.00000 0.15729 0.00000 0.00000 24 3PZ -0.01270 -0.04994 0.00000 0.00000 -0.22360 25 4XX 0.00313 0.01772 0.02099 0.00000 -0.00123 26 4YY 0.00313 0.01772 -0.02099 0.00000 -0.00123 27 4ZZ -0.01029 -0.03164 0.00000 0.00000 -0.00569 28 4XY 0.00000 0.00000 0.00000 0.02424 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00596 0.00000 30 4YZ 0.00000 0.00000 -0.00596 0.00000 0.00000 31 5 H 1S 0.06605 0.04111 -0.06628 0.00000 -0.06479 32 2S 0.03297 0.06123 -0.06978 0.00000 -0.84314 33 3PX 0.00000 0.00000 0.00000 -0.00172 0.00000 34 3PY -0.00613 -0.00293 0.00110 0.00000 -0.01190 35 3PZ 0.00820 0.00995 -0.00226 0.00000 -0.00242 36 6 H 1S 0.06605 0.04111 0.03314 0.05740 -0.06479 37 2S 0.03297 0.06123 0.03489 0.06043 -0.84314 38 3PX 0.00531 0.00254 0.00122 0.00039 0.01031 39 3PY 0.00306 0.00147 -0.00102 0.00122 0.00595 40 3PZ 0.00820 0.00995 0.00113 0.00196 -0.00242 41 7 H 1S 0.06605 0.04111 0.03314 -0.05740 -0.06479 42 2S 0.03297 0.06123 0.03489 -0.06043 -0.84314 43 3PX -0.00531 -0.00254 -0.00122 0.00039 -0.01031 44 3PY 0.00306 0.00147 -0.00102 -0.00122 0.00595 45 3PZ 0.00820 0.00995 0.00113 -0.00196 -0.00242 46 8 N 1S 0.01267 0.05034 0.00000 0.00000 -0.13141 47 2S -0.02588 -0.12070 0.00000 0.00000 0.19934 48 2PX 0.00000 0.00000 0.00000 -0.07190 0.00000 49 2PY 0.00000 0.00000 -0.07190 0.00000 0.00000 50 2PZ 0.39129 0.37989 0.00000 0.00000 0.16060 51 3S -0.05287 -0.22896 0.00000 0.00000 1.77339 52 3PX 0.00000 0.00000 0.00000 -0.02332 0.00000 53 3PY 0.00000 0.00000 -0.02332 0.00000 0.00000 54 3PZ 0.24656 0.25586 0.00000 0.00000 0.30157 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 -0.00291 0.01055 0.00000 0.00000 -0.02853 58 4XY 0.00000 0.00000 0.00000 0.00640 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.01587 0.00000 60 4YZ 0.00000 0.00000 -0.01587 0.00000 0.00000 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10579 0.10579 0.18576 0.22064 0.22064 1 1 H 1S 0.00366 -0.00635 0.04530 -0.09023 -0.05209 2 2S -0.01353 0.02343 0.31525 -1.64067 -0.94724 3 3PX -0.00075 -0.00085 0.00339 0.00428 -0.00748 4 3PY 0.00172 0.00075 0.00196 -0.00748 0.01292 5 3PZ -0.00179 0.00310 0.01322 0.00015 0.00008 6 2 H 1S -0.00733 0.00000 0.04530 0.00000 0.10419 7 2S 0.02705 0.00000 0.31525 0.00000 1.89449 8 3PX 0.00000 -0.00215 0.00000 0.01724 0.00000 9 3PY 0.00041 0.00000 -0.00391 0.00000 -0.00004 10 3PZ 0.00358 0.00000 0.01322 0.00000 -0.00017 11 3 H 1S 0.00366 0.00635 0.04530 0.09023 -0.05209 12 2S -0.01353 -0.02343 0.31525 1.64067 -0.94724 13 3PX 0.00075 -0.00085 -0.00339 0.00428 0.00748 14 3PY 0.00172 -0.00075 0.00196 0.00748 0.01292 15 3PZ -0.00179 -0.00310 0.01322 -0.00015 0.00008 16 4 B 1S 0.00000 0.00000 -0.03299 0.00000 0.00000 17 2S 0.00000 0.00000 0.02340 0.00000 0.00000 18 2PX 0.00000 0.03248 0.00000 0.30282 0.00000 19 2PY -0.03248 0.00000 0.00000 0.00000 0.30282 20 2PZ 0.00000 0.00000 0.36074 0.00000 0.00000 21 3S 0.00000 0.00000 0.16857 0.00000 0.00000 22 3PX 0.00000 -0.14037 0.00000 1.89353 0.00000 23 3PY 0.14037 0.00000 0.00000 0.00000 1.89353 24 3PZ 0.00000 0.00000 1.36344 0.00000 0.00000 25 4XX -0.00413 0.00000 0.01401 0.00000 -0.01681 26 4YY 0.00413 0.00000 0.01401 0.00000 0.01681 27 4ZZ 0.00000 0.00000 -0.00822 0.00000 0.00000 28 4XY 0.00000 0.00477 0.00000 -0.01941 0.00000 29 4XZ 0.00000 0.00619 0.00000 0.01425 0.00000 30 4YZ -0.00619 0.00000 0.00000 0.00000 0.01425 31 5 H 1S 0.13877 0.00000 -0.04227 0.00000 -0.05442 32 2S 1.57192 0.00000 -0.43331 0.00000 -0.10306 33 3PX 0.00000 0.00816 0.00000 -0.00143 0.00000 34 3PY 0.00463 0.00000 -0.00205 0.00000 -0.00099 35 3PZ 0.00572 0.00000 0.00398 0.00000 -0.01848 36 6 H 1S -0.06939 0.12018 -0.04227 0.04713 0.02721 37 2S -0.78596 1.36132 -0.43331 0.08925 0.05153 38 3PX 0.00554 -0.00143 0.00178 -0.00110 0.00019 39 3PY -0.00496 -0.00554 0.00103 0.00019 -0.00132 40 3PZ -0.00286 0.00495 0.00398 0.01600 0.00924 41 7 H 1S 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0.00000 0.00002 0.00000 0.00000 0.00000 41 7 H 1S 0.00000 0.00000 0.00001 0.00005 0.00002 42 2S 0.00007 -0.00058 0.00003 0.00013 0.00004 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00361 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 0.00745 0.00000 0.00000 0.00000 51 3S -0.00170 0.00848 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 31 32 33 34 35 31 5 H 1S 0.20933 32 2S 0.07023 0.06749 33 3PX 0.00000 0.00000 0.00030 34 3PY 0.00000 0.00000 0.00000 0.00095 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 36 6 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 37 2S -0.00633 -0.00861 0.00020 -0.00003 0.00000 38 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 39 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 7 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 42 2S -0.00633 -0.00861 0.00020 -0.00003 0.00000 43 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 44 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 0.00000 -0.00035 -0.00006 47 2S 0.02709 -0.00263 0.00000 0.00441 0.00084 48 2PX 0.00000 0.00000 0.00181 0.00000 0.00000 49 2PY 0.08488 0.02965 0.00000 0.00296 0.00109 50 2PZ 0.01170 0.00517 0.00000 0.00167 0.00105 51 3S 0.03828 -0.01480 0.00000 0.00280 0.00077 52 3PX 0.00000 0.00000 0.00150 0.00000 0.00000 53 3PY 0.07323 0.04091 0.00000 0.00017 0.00034 54 3PZ 0.01180 0.00929 0.00000 0.00056 0.00178 55 4XX -0.00140 -0.00180 0.00000 -0.00008 -0.00001 56 4YY 0.00244 0.00198 0.00000 -0.00002 0.00001 57 4ZZ -0.00032 0.00036 0.00000 -0.00006 0.00001 58 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00007 0.00000 0.00000 60 4YZ 0.00273 0.00036 0.00000 0.00010 -0.00003 36 37 38 39 40 36 6 H 1S 0.20933 37 2S 0.07023 0.06749 38 3PX 0.00000 0.00000 0.00079 39 3PY 0.00000 0.00000 0.00000 0.00046 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 41 7 H 1S -0.00092 -0.00633 0.00022 0.00000 0.00000 42 2S -0.00633 -0.00861 0.00017 0.00000 0.00000 43 3PX 0.00022 0.00017 0.00003 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00026 -0.00009 -0.00006 47 2S 0.02709 -0.00263 0.00331 0.00110 0.00084 48 2PX 0.06366 0.02224 0.00079 0.00188 0.00082 49 2PY 0.02122 0.00741 0.00188 0.00022 0.00027 50 2PZ 0.01170 0.00517 0.00125 0.00042 0.00105 51 3S 0.03828 -0.01480 0.00210 0.00070 0.00077 52 3PX 0.05492 0.03069 -0.00007 0.00057 0.00026 53 3PY 0.01831 0.01023 0.00057 0.00060 0.00009 54 3PZ 0.01180 0.00929 0.00042 0.00014 0.00178 55 4XX 0.00057 0.00092 0.00000 -0.00009 -0.00001 56 4YY -0.00135 -0.00097 -0.00012 0.00000 -0.00002 57 4ZZ -0.00032 0.00036 -0.00004 -0.00001 0.00001 58 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 59 4XZ 0.00205 0.00027 0.00003 0.00006 -0.00002 60 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 41 42 43 44 45 41 7 H 1S 0.20933 42 2S 0.07023 0.06749 43 3PX 0.00000 0.00000 0.00079 44 3PY 0.00000 0.00000 0.00000 0.00046 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 46 8 N 1S -0.00171 0.00010 -0.00026 -0.00009 -0.00006 47 2S 0.02709 -0.00263 0.00331 0.00110 0.00084 48 2PX 0.06366 0.02224 0.00079 0.00188 0.00082 49 2PY 0.02122 0.00741 0.00188 0.00022 0.00027 50 2PZ 0.01170 0.00517 0.00125 0.00042 0.00105 51 3S 0.03828 -0.01480 0.00210 0.00070 0.00077 52 3PX 0.05492 0.03069 -0.00007 0.00057 0.00026 53 3PY 0.01831 0.01023 0.00057 0.00060 0.00009 54 3PZ 0.01180 0.00929 0.00042 0.00014 0.00178 55 4XX 0.00057 0.00092 0.00000 -0.00009 -0.00001 56 4YY -0.00135 -0.00097 -0.00012 0.00000 -0.00002 57 4ZZ -0.00032 0.00036 -0.00004 -0.00001 0.00001 58 4XY 0.00182 0.00023 0.00002 -0.00002 0.00002 59 4XZ 0.00205 0.00027 0.00003 0.00006 -0.00002 60 4YZ 0.00068 0.00009 0.00006 0.00001 -0.00001 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39928 48 2PX 0.00000 0.00000 0.50008 49 2PY 0.00000 0.00000 0.00000 0.50008 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60303 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 0.20253 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 0.48853 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12921 54 3PZ 0.00000 0.00000 0.00000 0.25339 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 0.52247 2 2S 0.58891 3 3PX 0.00299 4 3PY 0.00171 5 3PZ 0.00090 6 2 H 1S 0.52247 7 2S 0.58891 8 3PX 0.00107 9 3PY 0.00363 10 3PZ 0.00090 11 3 H 1S 0.52247 12 2S 0.58891 13 3PX 0.00299 14 3PY 0.00171 15 3PZ 0.00090 16 4 B 1S 1.99158 17 2S 0.51483 18 2PX 0.60232 19 2PY 0.60232 20 2PZ 0.31547 21 3S 0.33500 22 3PX 0.25532 23 3PY 0.25532 24 3PZ 0.04269 25 4XX 0.01262 26 4YY 0.01262 27 4ZZ 0.00905 28 4XY 0.00958 29 4XZ 0.00281 30 4YZ 0.00281 31 5 H 1S 0.50806 32 2S 0.16571 33 3PX 0.00416 34 3PY 0.01324 35 3PZ 0.00657 36 6 H 1S 0.50806 37 2S 0.16571 38 3PX 0.01097 39 3PY 0.00643 40 3PZ 0.00657 41 7 H 1S 0.50806 42 2S 0.16571 43 3PX 0.01097 44 3PY 0.00643 45 3PZ 0.00657 46 8 N 1S 1.99170 47 2S 0.78807 48 2PX 0.80881 49 2PY 0.80881 50 2PZ 0.92302 51 3S 0.84743 52 3PX 0.43256 53 3PY 0.43256 54 3PZ 0.57271 55 4XX -0.01099 56 4YY -0.01099 57 4ZZ -0.01309 58 4XY 0.00459 59 4XZ 0.00813 60 4YZ 0.00813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766748 -0.020034 -0.020034 0.417341 -0.001442 0.003403 2 H -0.020034 0.766748 -0.020034 0.417341 0.003403 -0.001442 3 H -0.020034 -0.020034 0.766748 0.417341 -0.001442 -0.001442 4 B 0.417341 0.417341 0.417341 3.582037 -0.017545 -0.017545 5 H -0.001442 0.003403 -0.001442 -0.017545 0.419008 -0.021366 6 H 0.003403 -0.001442 -0.001442 -0.017545 -0.021366 0.419008 7 H -0.001442 -0.001442 0.003403 -0.017545 -0.021366 -0.021366 8 N -0.027555 -0.027555 -0.027555 0.182936 0.338491 0.338491 7 8 1 H -0.001442 -0.027555 2 H -0.001442 -0.027555 3 H 0.003403 -0.027555 4 B -0.017545 0.182936 5 H -0.021366 0.338491 6 H -0.021366 0.338491 7 H 0.419008 0.338491 8 N 0.338491 6.475711 Mulliken charges: 1 1 H -0.116986 2 H -0.116986 3 H -0.116986 4 B 0.035640 5 H 0.302258 6 H 0.302258 7 H 0.302258 8 N -0.591456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.315317 8 N 0.315317 APT charges: 1 1 H -0.235392 2 H -0.235394 3 H -0.235392 4 B 0.527597 5 H 0.180538 6 H 0.180543 7 H 0.180543 8 N -0.363050 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 4 B -0.178581 8 N 0.178574 Electronic spatial extent (au): = 117.9360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5661 Tot= 5.5661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5755 YY= -15.5755 ZZ= -16.1071 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1772 YY= 0.1772 ZZ= -0.3544 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5915 ZZZ= 18.3956 XYY= 0.0000 XXY= -1.5915 XXZ= 8.1081 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1081 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2958 YYYY= -34.2958 ZZZZ= -106.6955 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4319 XXZZ= -23.5195 YYZZ= -23.5195 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043873886172D+01 E-N=-2.729641858535D+02 KE= 8.236689848454D+01 Symmetry A' KE= 7.822446006701D+01 Symmetry A" KE= 4.142438417527D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413446 21.956804 2 (A1)--O -6.674620 10.799446 3 (A1)--O -0.947453 1.854152 4 (E)--O -0.547861 1.347990 5 (E)--O -0.547861 1.347990 6 (A1)--O -0.503839 1.216919 7 (A1)--O -0.346839 1.213690 8 (E)--O -0.266975 0.723230 9 (E)--O -0.266975 0.723230 10 (A1)--V 0.028119 1.063435 11 (E)--V 0.105794 1.056156 12 (E)--V 0.105794 1.056156 13 (A1)--V 0.185765 1.078296 14 (E)--V 0.220643 0.666558 15 (E)--V 0.220643 0.666558 16 (A1)--V 0.249599 1.207702 17 (E)--V 0.455016 1.389725 18 (E)--V 0.455016 1.389725 19 (A1)--V 0.478578 1.641832 20 (E)--V 0.652927 1.724161 21 (E)--V 0.652927 1.724161 22 (A1)--V 0.668629 2.060640 23 (A1)--V 0.788839 2.228802 24 (E)--V 0.801335 2.818073 25 (E)--V 0.801335 2.818073 26 (A1)--V 0.887350 2.302725 27 (E)--V 0.956546 2.076253 28 (E)--V 0.956546 2.076253 29 (A1)--V 0.999471 2.325408 30 (E)--V 1.184971 2.115897 31 (E)--V 1.184971 2.115897 32 (A1)--V 1.441567 2.588825 33 (E)--V 1.549058 2.505723 34 (E)--V 1.549058 2.505723 35 (A1)--V 1.660848 2.852083 36 (E)--V 1.760755 2.730019 37 (E)--V 1.760755 2.730019 38 (A2)--V 2.005238 2.906668 39 (A2)--V 2.086594 2.772319 40 (E)--V 2.181042 3.442325 41 (E)--V 2.181042 3.442325 42 (E)--V 2.270247 3.109255 43 (E)--V 2.270247 3.109255 44 (A1)--V 2.294427 3.614953 45 (E)--V 2.443108 3.301673 46 (E)--V 2.443108 3.301673 47 (A1)--V 2.448068 3.174494 48 (E)--V 2.691579 3.490175 49 (E)--V 2.691579 3.490175 50 (A1)--V 2.724821 3.722416 51 (E)--V 2.906452 3.974201 52 (E)--V 2.906452 3.974201 53 (A1)--V 3.040264 4.391336 54 (A1)--V 3.163373 5.630666 55 (E)--V 3.218802 4.592758 56 (E)--V 3.218802 4.592758 57 (E)--V 3.401837 5.213048 58 (E)--V 3.401837 5.213048 59 (A1)--V 3.637070 7.739150 60 (A1)--V 4.113416 9.217454 Total kinetic energy from orbitals= 8.236689848453D+01 Exact polarizability: 24.109 0.000 24.108 0.000 0.000 22.952 Approx polarizability: 31.242 0.000 31.242 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 --- -0.0778 -0.0456 -0.0127 19.1319 19.2987 35.9786 Low frequencies --- 265.2495 633.0064 639.9688 Diagonal vibrational polarizability: 2.5464983 2.5464491 5.0105923 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 A2 A1 E Frequencies -- 265.2436 633.0064 639.9686 Red. masses -- 1.0078 4.9925 1.0452 Frc consts -- 0.0418 1.1787 0.2522 IR Inten -- 0.0000 13.9410 3.5451 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.32 0.00 -0.03 -0.02 0.29 0.11 0.03 0.45 2 1 -0.36 0.00 0.00 0.00 0.03 0.29 0.15 0.03 -0.15 3 1 0.18 0.32 0.00 0.03 -0.02 0.29 0.12 0.06 -0.30 4 5 0.00 0.00 0.00 0.00 0.00 0.48 -0.03 -0.01 0.00 5 1 -0.45 0.00 0.00 0.00 0.00 -0.36 0.20 0.06 -0.19 6 1 0.22 -0.39 0.00 0.00 0.00 -0.36 0.17 0.05 0.57 7 1 0.22 0.39 0.00 0.00 0.00 -0.36 0.18 0.08 -0.39 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 -0.04 -0.01 0.00 4 5 6 E E E Frequencies -- 639.9708 1069.5357 1069.5392 Red. masses -- 1.0452 1.3348 1.3348 Frc consts -- 0.2522 0.8996 0.8996 IR Inten -- 3.5478 40.5682 40.5648 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.14 0.09 -0.05 0.00 -0.62 0.08 -0.15 -0.10 2 1 -0.05 0.10 -0.43 -0.16 -0.01 0.22 0.06 -0.04 0.59 3 1 -0.02 0.13 0.34 -0.09 -0.10 0.40 -0.03 -0.11 -0.49 4 5 0.01 -0.03 0.00 0.13 0.05 0.00 -0.05 0.13 0.00 5 1 -0.07 0.17 -0.56 0.12 0.02 -0.16 -0.05 0.06 -0.42 6 1 -0.07 0.20 0.12 0.07 0.02 0.44 -0.05 0.12 0.07 7 1 -0.04 0.19 0.44 0.09 0.06 -0.28 -0.01 0.10 0.35 8 7 0.01 -0.04 0.00 -0.10 -0.04 0.00 0.04 -0.10 0.00 7 8 9 A1 E E Frequencies -- 1196.7668 1203.5888 1203.5935 Red. masses -- 1.1454 1.0608 1.0608 Frc consts -- 0.9665 0.9054 0.9054 IR Inten -- 108.9034 3.4856 3.4844 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.09 0.55 -0.39 0.61 -0.07 -0.02 -0.23 -0.27 2 1 0.00 -0.17 0.55 -0.20 -0.13 0.27 0.72 -0.04 0.08 3 1 -0.15 0.09 0.55 0.35 0.41 -0.20 0.19 0.51 0.20 4 5 0.00 0.00 -0.11 0.02 -0.07 0.00 -0.07 -0.02 0.00 5 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.00 -0.01 6 1 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 0.02 7 1 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A1 E E Frequencies -- 1330.4615 1676.6155 1676.6160 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2300 1.7481 1.7481 IR Inten -- 113.5220 27.5305 27.5309 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 2 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 4 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.01 -0.15 0.29 6 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 7 1 -0.18 0.11 0.53 0.07 0.38 0.25 0.39 0.53 -0.14 8 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2470.4889 2530.4731 2530.4814 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6745 4.2164 4.2164 IR Inten -- 67.2641 231.3569 231.3135 Atom AN X Y Z X Y Z X Y Z 1 1 -0.48 -0.28 0.15 0.65 0.38 -0.21 0.19 0.09 -0.06 2 1 0.00 0.56 0.15 -0.01 0.19 0.05 0.00 0.76 0.21 3 1 0.48 -0.28 0.15 0.48 -0.29 0.15 -0.48 0.26 -0.15 4 5 0.00 0.00 -0.04 -0.10 -0.03 0.00 0.03 -0.10 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 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 A1 E E Frequencies -- 3463.0303 3579.7880 3579.7883 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2568 8.2455 8.2455 IR Inten -- 2.4984 27.8854 27.8855 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 6 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 7 1 0.47 -0.27 0.18 -0.33 0.18 -0.14 0.57 -0.34 0.25 8 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 5 and mass 11.00931 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 1 and mass 1.00783 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 -- 24.56176 103.10366 103.10366 X 0.00000 0.99978 -0.02079 Y 0.00000 0.02079 0.99978 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52637 0.84007 0.84007 Rotational constants (GHZ): 73.47768 17.50414 17.50414 Zero-point vibrational energy 183979.4 (Joules/Mol) 43.97214 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.63 910.75 920.77 920.77 1538.82 (Kelvin) 1538.83 1721.88 1731.69 1731.70 1914.23 2412.27 2412.27 3554.48 3640.78 3640.79 4982.52 5150.51 5150.51 Zero-point correction= 0.070074 (Hartree/Particle) Thermal correction to Energy= 0.073914 Thermal correction to Enthalpy= 0.074858 Thermal correction to Gibbs Free Energy= 0.047614 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150776 Sum of electronic and thermal Enthalpies= -83.149832 Sum of electronic and thermal Free Energies= -83.177076 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.382 12.002 57.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.604 6.041 3.095 Vibration 1 0.671 1.737 1.627 Q Log10(Q) Ln(Q) Total Bot 0.125612D-21 -21.900970 -50.428848 Total V=0 0.214186D+11 10.330790 23.787524 Vib (Bot) 0.957541D-32 -32.018843 -73.726110 Vib (Bot) 1 0.730373D+00 -0.136455 -0.314200 Vib (V=0) 0.163274D+01 0.212918 0.490262 Vib (V=0) 1 0.138512D+01 0.141489 0.325790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192810D+04 3.285129 7.564289 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000090643 -0.000052333 0.000040611 2 1 0.000000000 0.000104665 0.000040611 3 1 0.000090643 -0.000052333 0.000040611 4 5 0.000000000 0.000000000 -0.000094656 5 1 0.000000000 -0.000053207 -0.000061462 6 1 0.000046079 0.000026604 -0.000061462 7 1 -0.000046079 0.000026604 -0.000061462 8 7 0.000000000 0.000000000 0.000157207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157207 RMS 0.000061682 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 --- 0.00268 0.01763 0.01763 0.04251 0.05835 Eigenvalues --- 0.05835 0.08910 0.08910 0.12366 0.14028 Eigenvalues --- 0.14028 0.19835 0.30454 0.50813 0.50813 Eigenvalues --- 0.61225 0.94712 0.94713 Angle between quadratic step and forces= 48.07 degrees. ClnCor: largest displacement from symmetrization is 2.18D-08 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 7. TrRot= 0.000000 0.000000 0.000036 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.91632 -0.00009 0.00000 -0.00035 -0.00035 1.91597 Y1 1.10639 -0.00005 0.00000 -0.00020 -0.00020 1.10619 Z1 -2.34638 0.00004 0.00000 0.00043 0.00047 -2.34591 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -2.21278 0.00010 0.00000 0.00040 0.00040 -2.21238 Z2 -2.34638 0.00004 0.00000 0.00043 0.00047 -2.34591 X3 -1.91632 0.00009 0.00000 0.00035 0.00035 -1.91597 Y3 1.10639 -0.00005 0.00000 -0.00020 -0.00020 1.10619 Z3 -2.34638 0.00004 0.00000 0.00043 0.00047 -2.34591 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -1.76998 -0.00009 0.00000 0.00005 0.00008 -1.76989 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 1.79647 -0.00005 0.00000 0.00007 0.00007 1.79654 Z5 2.07266 -0.00006 0.00000 -0.00059 -0.00055 2.07210 X6 -1.55579 0.00005 0.00000 -0.00006 -0.00006 -1.55585 Y6 -0.89823 0.00003 0.00000 -0.00003 -0.00003 -0.89827 Z6 2.07266 -0.00006 0.00000 -0.00059 -0.00055 2.07210 X7 1.55579 -0.00005 0.00000 0.00006 0.00006 1.55585 Y7 -0.89823 0.00003 0.00000 -0.00003 -0.00003 -0.89827 Z7 2.07266 -0.00006 0.00000 -0.00059 -0.00055 2.07210 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 1.38158 0.00016 0.00000 0.00014 0.00018 1.38176 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.470443D-07 Optimization completed. -- Stationary point found. 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SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 07 17:36:34 2019.