Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5632. 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 03-May-2018 ****************************************** %chk=H:\2ndyearlab\JP_BH3NH3_FREQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine 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=-5,75=-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; ---------------- BH3NH3 Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00121 H -1.09679 -0.47643 -0.82278 H -1.0968 -0.47433 0.82399 H 1.24175 -1.17099 0.0015 H 1.24175 0.58419 -1.01485 H 1.24175 0.58679 1.01335 B 0.9368 0. 0. N -0.73127 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096802 0.950757 -0.001213 2 1 0 -1.096793 -0.476432 -0.822775 3 1 0 -1.096795 -0.474330 0.823987 4 1 0 1.241745 -1.170986 0.001502 5 1 0 1.241752 0.584191 -1.014852 6 1 0 1.241753 0.586791 1.013350 7 5 0 0.936801 0.000001 0.000000 8 7 0 -0.731267 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574995 2.574991 0.000000 5 H 2.575009 2.574997 3.157625 2.028207 0.000000 6 H 2.575005 3.157625 2.575003 2.028205 2.028204 7 B 2.244879 2.244872 2.244874 1.210043 1.210040 8 N 1.018604 1.018605 1.018605 2.294339 2.294342 6 7 8 6 H 0.000000 7 B 1.210040 0.000000 8 N 2.294343 1.668068 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.033637 -0.907371 -1.132458 2 1 0 -0.842055 0.486186 -1.077714 3 1 0 0.803574 0.547289 -1.077797 4 1 0 -0.041580 1.121733 1.285741 5 1 0 -0.989872 -0.669868 1.218434 6 1 0 1.036935 -0.594623 1.218336 7 5 0 0.001379 -0.035902 0.936112 8 7 0 -0.001076 0.028024 -0.730729 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684727 17.4992530 17.4992490 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 40.4349529200 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=2589627. 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) = -83.2246888914 A.U. after 11 cycles NFock= 11 Conv=0.35D-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=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.01D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.43D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.41D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 125 with 27 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 -0.27129 -0.03863 2 2S -0.00040 0.00134 0.01201 -0.15304 -0.02179 3 3PX 0.00000 0.00000 -0.00068 -0.00138 0.01209 4 3PY -0.00008 0.00012 0.01823 -0.00906 -0.00083 5 3PZ -0.00003 0.00023 0.00599 -0.00683 -0.00097 6 2 H 1S 0.00022 0.00012 0.13830 0.16910 -0.21563 7 2S -0.00040 0.00134 0.01201 0.09539 -0.12164 8 3PX -0.00007 0.00012 0.01633 0.00959 -0.00300 9 3PY 0.00004 -0.00007 -0.00883 0.00561 0.01027 10 3PZ -0.00003 0.00022 0.00492 0.00424 -0.00475 11 3 H 1S 0.00022 0.00012 0.13830 0.10219 0.25426 12 2S -0.00040 0.00134 0.01201 0.05765 0.14344 13 3PX 0.00007 -0.00011 -0.01563 -0.00896 -0.00493 14 3PY 0.00004 -0.00008 -0.01001 0.00761 -0.00869 15 3PZ -0.00003 0.00022 0.00492 0.00275 0.00575 16 4 H 1S 0.00004 -0.00063 0.00783 0.01998 0.00285 17 2S 0.00008 0.00507 0.00792 0.01915 0.00273 18 3PX 0.00000 0.00001 0.00005 -0.00011 0.00090 19 3PY -0.00001 -0.00029 -0.00131 -0.00042 -0.00003 20 3PZ 0.00002 -0.00011 -0.00088 -0.00060 -0.00009 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00753 -0.01873 22 2S 0.00008 0.00507 0.00792 -0.00721 -0.01795 23 3PX 0.00001 0.00025 0.00113 -0.00059 -0.00017 24 3PY 0.00001 0.00016 0.00074 0.00062 -0.00053 25 3PZ 0.00002 -0.00009 -0.00081 0.00025 0.00053 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01245 0.01588 27 2S 0.00008 0.00507 0.00792 -0.01194 0.01522 28 3PX -0.00001 -0.00026 -0.00119 0.00058 -0.00005 29 3PY 0.00001 0.00014 0.00066 0.00049 0.00068 30 3PZ 0.00002 -0.00009 -0.00081 0.00038 -0.00044 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 -0.00006 -0.00842 0.04666 34 2PY 0.00001 0.00006 0.00159 0.04663 0.00842 35 2PZ -0.00021 -0.00146 -0.04149 0.00180 0.00025 36 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00001 0.00032 -0.00178 38 3PY -0.00001 -0.00005 -0.00036 -0.00178 -0.00032 39 3PZ 0.00024 0.00134 0.00933 -0.00007 -0.00001 40 4XX 0.00000 -0.00921 -0.00343 -0.00078 -0.00007 41 4YY 0.00000 -0.00921 -0.00340 0.00126 0.00014 42 4ZZ 0.00046 -0.00924 0.01341 -0.00048 -0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.00063 44 4XZ 0.00000 0.00000 0.00003 0.00130 -0.00721 45 4YZ -0.00002 0.00000 -0.00075 -0.00713 -0.00129 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 -0.00009 -0.08787 0.48696 49 2PY 0.00003 0.00001 0.00245 0.48660 0.08783 50 2PZ -0.00085 -0.00036 -0.06389 0.01880 0.00265 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00003 -0.04495 0.24908 53 3PY -0.00001 -0.00007 0.00080 0.24889 0.04493 54 3PZ 0.00033 0.00170 -0.02084 0.00962 0.00136 55 4XX -0.00828 -0.00020 -0.00880 0.01241 0.00079 56 4YY -0.00828 -0.00020 -0.00879 -0.01111 -0.00060 57 4ZZ -0.00847 -0.00058 -0.00782 -0.00130 -0.00018 58 4XY 0.00000 0.00000 0.00000 -0.00112 0.01503 59 4XZ 0.00000 0.00000 0.00000 0.00339 -0.01858 60 4YZ 0.00001 0.00002 -0.00004 -0.01963 -0.00350 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S -0.06601 -0.04112 0.00884 0.06566 -0.06482 2 2S -0.03295 -0.06123 0.00931 0.06910 -0.84306 3 3PX 0.00024 0.00012 -0.00171 0.00019 -0.00044 4 3PY -0.00643 -0.00331 0.00009 0.00118 0.01180 5 3PZ 0.00795 0.00983 -0.00030 -0.00220 0.00287 6 2 H 1S -0.06601 -0.04112 0.05244 -0.04049 -0.06482 7 2S -0.03296 -0.06123 0.05519 -0.04261 -0.84306 8 3PX -0.00540 -0.00258 0.00027 -0.00123 0.01053 9 3PY 0.00255 0.00099 -0.00127 -0.00094 -0.00565 10 3PZ 0.00831 0.01000 -0.00184 0.00135 0.00219 11 3 H 1S -0.06601 -0.04112 -0.06128 -0.02517 -0.06482 12 2S -0.03295 -0.06123 -0.06449 -0.02649 -0.84306 13 3PX 0.00520 0.00250 0.00052 0.00120 -0.01008 14 3PY 0.00294 0.00118 0.00101 -0.00116 -0.00642 15 3PZ 0.00830 0.01000 0.00213 0.00081 0.00219 16 4 H 1S 0.10019 -0.13724 0.03629 0.26944 0.01760 17 2S 0.07595 -0.14668 0.04246 0.31526 -0.10497 18 3PX 0.00027 -0.00022 0.00540 -0.00053 0.00007 19 3PY -0.00719 0.00600 -0.00052 -0.00536 -0.00184 20 3PZ -0.00323 -0.00042 -0.00069 -0.00511 0.00453 21 5 H 1S 0.10019 -0.13724 -0.25148 -0.10329 0.01760 22 2S 0.07595 -0.14668 -0.29425 -0.12086 -0.10497 23 3PX 0.00619 -0.00507 -0.00327 -0.00446 0.00142 24 3PY 0.00400 -0.00316 -0.00466 0.00305 0.00071 25 3PZ -0.00281 -0.00077 0.00441 0.00201 0.00462 26 6 H 1S 0.10019 -0.13724 0.21519 -0.16614 0.01760 27 2S 0.07595 -0.14668 0.25179 -0.19440 -0.10497 28 3PX -0.00647 0.00529 -0.00236 0.00503 -0.00147 29 3PY 0.00353 -0.00277 0.00514 0.00208 0.00060 30 3PZ -0.00281 -0.00077 -0.00372 0.00310 0.00462 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 33 2PX -0.00011 -0.00035 0.36889 -0.06369 0.00017 34 2PY 0.00284 0.00900 0.06366 0.36862 -0.00453 35 2PZ -0.07402 -0.23476 0.00190 0.01423 0.11803 36 3S 0.15365 -0.13997 0.00000 0.00000 0.21156 37 3PX -0.00002 -0.00007 0.15499 -0.02676 0.00033 38 3PY 0.00049 0.00191 0.02675 0.15487 -0.00857 39 3PZ -0.01271 -0.04993 0.00080 0.00598 0.22352 40 4XX -0.00312 -0.01772 -0.00124 -0.02096 -0.00123 41 4YY -0.00310 -0.01765 0.00118 0.02054 -0.00124 42 4ZZ 0.01026 0.03156 0.00006 0.00042 -0.00568 43 4XY 0.00000 0.00000 -0.02440 0.00149 0.00000 44 4XZ 0.00002 0.00008 0.00495 -0.00092 -0.00001 45 4YZ -0.00059 -0.00218 0.00110 0.00678 0.00020 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19937 48 2PX 0.00058 0.00056 -0.07083 0.01223 -0.00024 49 2PY -0.01500 -0.01457 -0.01222 -0.07078 0.00615 50 2PZ 0.39086 0.37979 -0.00036 -0.00273 -0.16040 51 3S 0.05278 0.22895 0.00000 0.00000 1.77329 52 3PX 0.00036 0.00038 -0.02298 0.00397 -0.00044 53 3PY -0.00945 -0.00981 -0.00397 -0.02296 0.01155 54 3PZ 0.24633 0.25584 -0.00012 -0.00089 -0.30111 55 4XX -0.00144 0.00034 -0.00029 -0.00554 -0.04114 56 4YY -0.00143 0.00032 0.00015 0.00449 -0.04112 57 4ZZ 0.00291 -0.01053 0.00014 0.00105 -0.02855 58 4XY 0.00000 0.00000 -0.00698 0.00051 0.00000 59 4XZ 0.00001 -0.00002 0.01538 -0.00267 0.00002 60 4YZ -0.00019 0.00048 0.00272 0.01583 -0.00056 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S -0.02115 0.13714 0.04232 -0.05432 0.00299 2 2S -0.23955 1.55347 0.43322 -0.10315 0.00569 3 3PX 0.00804 0.00140 0.00008 -0.00009 -0.00142 4 3PY 0.00097 -0.00430 -0.00220 0.00028 -0.00007 5 3PZ 0.00090 -0.00582 0.00391 0.01847 -0.00102 6 2 H 1S 0.12934 -0.05026 0.04232 0.02975 0.04555 7 2S 1.46512 -0.56928 0.43321 0.05651 0.08650 8 3PX -0.00244 0.00504 -0.00181 0.00006 -0.00112 9 3PY 0.00483 0.00586 0.00081 0.00170 0.00029 10 3PZ -0.00514 0.00229 0.00403 -0.01005 -0.01547 11 3 H 1S -0.10820 -0.08689 0.04232 0.02457 -0.04854 12 2S -1.22557 -0.98419 0.43321 0.04666 -0.09218 13 3PX -0.00033 -0.00583 0.00174 -0.00031 -0.00107 14 3PY -0.00641 0.00371 0.00094 0.00163 -0.00056 15 3PZ 0.00421 0.00373 0.00403 -0.00829 0.01648 16 4 H 1S 0.00111 -0.00721 -0.04528 0.10403 -0.00573 17 2S -0.00416 0.02694 -0.31444 1.89158 -0.10416 18 3PX -0.00213 -0.00032 0.00016 0.00095 0.01721 19 3PY -0.00004 -0.00028 -0.00441 0.00007 0.00064 20 3PZ 0.00055 -0.00355 0.01306 0.00017 -0.00001 21 5 H 1S 0.00569 0.00457 -0.04528 -0.04705 0.09296 22 2S -0.02125 -0.01707 -0.31442 -0.85557 1.69024 23 3PX -0.00099 0.00068 0.00333 0.00820 0.00411 24 3PY 0.00086 -0.00164 0.00157 -0.01301 -0.00662 25 3PZ 0.00283 0.00218 0.01328 -0.00059 -0.00011 26 6 H 1S -0.00680 0.00264 -0.04528 -0.05698 -0.08723 27 2S 0.02541 -0.00987 -0.31442 -1.03599 -1.58607 28 3PX -0.00071 -0.00080 -0.00343 -0.00677 0.00438 29 3PY -0.00038 -0.00189 0.00132 -0.01274 0.00835 30 3PZ -0.00335 0.00123 0.01328 -0.00057 0.00017 31 7 B 1S 0.00000 0.00000 0.03311 0.00000 0.00000 32 2S 0.00000 0.00000 -0.02363 0.00000 0.00000 33 2PX 0.03223 0.00375 0.00053 0.02785 0.30154 34 2PY -0.00375 0.03221 -0.01383 -0.30132 0.02785 35 2PZ -0.00019 0.00123 0.36069 -0.01159 0.00062 36 3S 0.00000 0.00001 -0.16976 -0.00003 -0.00001 37 3PX -0.13953 -0.01625 0.00200 0.17412 1.88542 38 3PY 0.01623 -0.13942 -0.05221 -1.88402 0.17410 39 3PZ 0.00083 -0.00532 1.36176 -0.07248 0.00390 40 4XX 0.00092 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0.00000 0.00000 0.00016 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00021 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00359 0.00000 0.00000 0.00001 48 2PX 0.00000 0.00000 0.00001 0.00060 0.00000 49 2PY 0.00000 0.00002 0.00000 0.00000 0.00060 50 2PZ -0.00050 0.00740 0.00000 0.00000 0.00004 51 3S -0.00169 0.00845 0.00000 0.00000 0.00002 52 3PX 0.00000 0.00000 0.00001 0.00077 0.00000 53 3PY 0.00000 0.00003 0.00000 0.00000 0.00076 54 3PZ -0.00333 0.00910 0.00000 0.00000 0.00002 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 -0.00031 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00001 -0.00008 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 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50020 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60292 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 0.13192 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20249 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 0.48856 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12939 54 3PZ 0.00000 0.00000 0.00000 0.25333 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00763 0.00000 0.00000 0.00000 0.00007 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 0.00058 57 4ZZ 0.00010 0.00051 58 4XY 0.00000 0.00000 0.00055 59 4XZ 0.00000 0.00000 0.00000 0.00120 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00131 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00418 4 3PY 0.01301 5 3PZ 0.00678 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.01126 9 3PY 0.00624 10 3PZ 0.00647 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01067 14 3PY 0.00684 15 3PZ 0.00647 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00108 19 3PY 0.00354 20 3PZ 0.00099 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00291 24 3PY 0.00185 25 3PZ 0.00086 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00308 29 3PY 0.00168 30 3PZ 0.00086 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60190 35 2PZ 0.31572 36 3S 0.33514 37 3PX 0.25533 38 3PY 0.25501 39 3PZ 0.04304 40 4XX 0.01262 41 4YY 0.01229 42 4ZZ 0.00899 43 4XY 0.00985 44 4XZ 0.00253 45 4YZ 0.00318 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80894 50 2PZ 0.92286 51 3S 0.84749 52 3PX 0.43256 53 3PY 0.43277 54 3PZ 0.57266 55 4XX -0.01099 56 4YY -0.01141 57 4ZZ -0.01307 58 4XY 0.00504 59 4XZ 0.00767 60 4YZ 0.00852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418971 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417343 8 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 7 8 1 H -0.017535 0.338484 2 H -0.017535 0.338484 3 H -0.017535 0.338484 4 H 0.417342 -0.027546 5 H 0.417343 -0.027546 6 H 0.417343 -0.027546 7 B 3.582089 0.182848 8 N 0.182848 6.475922 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116958 5 H -0.116957 6 H -0.116957 7 B 0.035638 8 N -0.591584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315234 8 N 0.315234 APT charges: 1 1 H 0.180591 2 H 0.180592 3 H 0.180591 4 H -0.235387 5 H -0.235389 6 H -0.235384 7 B 0.527719 8 N -0.363333 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178441 8 N 0.178441 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0082 Y= 0.2133 Z= -5.5610 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5759 ZZ= -16.1075 XY= 0.0000 XZ= -0.0008 YZ= 0.0204 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1769 ZZ= -0.3547 XY= 0.0000 XZ= -0.0008 YZ= 0.0204 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2125 YYY= -0.6466 ZZZ= -18.3888 XYY= 0.1647 XXY= 1.8915 XXZ= -8.0418 XZZ= -0.0031 YZZ= 0.0814 YYZ= -8.1549 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2959 YYYY= -34.5221 ZZZZ= -106.6164 XXXY= -0.0047 XXXZ= 0.0335 YYYX= 0.0132 YYYZ= 2.1628 ZZZX= -0.0533 ZZZY= 1.3880 XXYY= -11.3904 XXZZ= -23.5656 YYZZ= -23.4634 XXYZ= -0.3142 YYXZ= -0.1046 ZZXY= -0.0037 N-N= 4.043495292000D+01 E-N=-2.729564758435D+02 KE= 8.236638407043D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956808 2 O -6.674654 10.799453 3 O -0.947388 1.854136 4 O -0.547839 1.347937 5 O -0.547839 1.347937 6 O -0.503766 1.216539 7 O -0.346818 1.213973 8 O -0.266990 0.723205 9 O -0.266990 0.723204 10 V 0.028115 1.063502 11 V 0.105803 1.056160 12 V 0.105803 1.056160 13 V 0.185676 1.078837 14 V 0.220633 0.666549 15 V 0.220633 0.666550 16 V 0.249556 1.207398 17 V 0.455002 1.389708 18 V 0.455003 1.389708 19 V 0.478553 1.641498 20 V 0.652940 1.724201 21 V 0.652940 1.724201 22 V 0.668620 2.060975 23 V 0.788714 2.228182 24 V 0.801332 2.818009 25 V 0.801333 2.818011 26 V 0.887372 2.302800 27 V 0.956545 2.076314 28 V 0.956546 2.076315 29 V 0.999417 2.325142 30 V 1.184979 2.115826 31 V 1.184980 2.115828 32 V 1.441475 2.589154 33 V 1.549008 2.505684 34 V 1.549009 2.505686 35 V 1.660681 2.851512 36 V 1.760699 2.729961 37 V 1.760701 2.729964 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180918 3.442018 41 V 2.180919 3.442020 42 V 2.270286 3.109386 43 V 2.270286 3.109383 44 V 2.294348 3.614708 45 V 2.443094 3.301695 46 V 2.443095 3.301693 47 V 2.447986 3.174355 48 V 2.691516 3.490046 49 V 2.691518 3.490049 50 V 2.724466 3.721893 51 V 2.906416 3.974054 52 V 2.906417 3.974055 53 V 3.040190 4.391615 54 V 3.163384 5.630173 55 V 3.218764 4.592787 56 V 3.218767 4.592797 57 V 3.401669 5.212716 58 V 3.401669 5.212723 59 V 3.637070 7.738852 60 V 4.113345 9.217329 Total kinetic energy from orbitals= 8.236638407043D+01 Exact polarizability: 24.110 0.000 24.108 -0.002 0.044 22.955 Approx polarizability: 31.244 0.000 31.237 -0.007 0.188 26.350 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 --- 0.0004 0.0008 0.0009 16.3425 17.3031 37.3183 Low frequencies --- 265.8911 632.1964 639.2732 Diagonal vibrational polarizability: 2.5466857 2.5505440 5.0226086 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 -- 265.8910 632.1964 639.2732 Red. masses -- 1.0078 5.0015 1.0452 Frc consts -- 0.0420 1.1778 0.2517 IR Inten -- 0.0000 14.0362 3.5505 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.02 0.00 0.00 0.02 -0.36 -0.02 -0.20 0.57 2 1 -0.21 -0.40 -0.01 0.00 0.01 -0.36 -0.03 -0.20 -0.23 3 1 -0.24 0.38 0.01 0.00 0.01 -0.36 0.00 -0.18 -0.37 4 1 0.36 0.01 0.00 0.00 0.02 0.29 -0.02 -0.12 0.45 5 1 -0.19 0.31 0.01 -0.03 -0.03 0.29 0.01 -0.13 -0.29 6 1 -0.17 -0.32 -0.01 0.03 -0.03 0.29 -0.03 -0.14 -0.18 7 5 0.00 0.00 0.00 0.00 -0.02 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.01 -0.36 0.00 0.05 0.00 4 5 6 A A A Frequencies -- 639.3706 1069.3191 1069.3567 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8990 0.8991 IR Inten -- 3.5481 40.5027 40.5040 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.02 -0.08 0.00 0.09 -0.44 0.13 0.00 0.02 2 1 -0.18 -0.02 0.54 0.03 0.11 0.21 0.08 0.04 -0.40 3 1 -0.19 0.06 -0.46 -0.02 0.10 0.25 0.09 -0.04 0.37 4 1 -0.15 0.01 -0.06 -0.01 -0.06 0.63 -0.17 0.00 -0.03 5 1 -0.12 0.05 -0.36 0.06 -0.12 -0.35 -0.08 0.08 -0.52 6 1 -0.11 -0.02 0.42 -0.05 -0.13 -0.29 -0.07 -0.07 0.56 7 5 0.03 0.00 0.00 0.00 0.14 0.01 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 A A Frequencies -- 1196.4412 1203.7681 1203.7817 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9658 0.9058 0.9058 IR Inten -- 109.0530 3.5010 3.4983 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.00 -0.01 2 1 0.00 0.00 -0.02 0.00 0.01 -0.02 -0.01 -0.01 -0.01 3 1 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 4 1 0.01 -0.19 0.54 0.49 0.13 -0.21 0.57 -0.07 0.18 5 1 0.15 0.07 0.55 0.37 -0.64 -0.08 -0.19 0.06 -0.27 6 1 -0.15 0.06 0.55 -0.23 -0.17 0.26 0.29 0.65 0.12 7 5 0.00 0.00 -0.11 -0.05 0.05 0.00 -0.05 -0.05 0.00 8 7 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 1329.3041 1676.2193 1676.2450 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2276 1.7474 1.7474 IR Inten -- 113.5288 27.5528 27.5525 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.23 0.52 0.58 -0.08 0.18 -0.47 -0.14 0.21 2 1 -0.19 0.08 0.54 0.28 0.64 0.12 0.24 0.17 -0.26 3 1 0.18 0.09 0.54 -0.19 0.04 -0.28 -0.37 0.64 0.07 4 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.01 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.04 -0.04 0.00 0.04 -0.04 0.00 13 14 15 A A A Frequencies -- 2470.3528 2530.2835 2530.3024 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2094 231.3272 231.3328 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 -0.02 0.55 0.17 -0.03 0.77 0.24 -0.02 0.04 0.01 5 1 -0.47 -0.30 0.14 0.31 0.18 -0.09 0.59 0.38 -0.18 6 1 0.49 -0.27 0.14 -0.39 0.19 -0.11 0.58 -0.32 0.17 7 5 0.00 0.00 -0.04 0.01 -0.10 0.00 -0.10 -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 A A A Frequencies -- 3462.6423 3579.5850 3579.5969 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2447 8.2448 IR Inten -- 2.5091 27.9218 27.9236 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.54 0.20 -0.03 0.75 0.31 -0.01 -0.05 -0.02 2 1 0.48 -0.26 0.17 -0.30 0.15 -0.12 0.60 -0.34 0.24 3 1 -0.46 -0.30 0.17 0.37 0.22 -0.15 0.53 0.35 -0.22 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 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 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 -- 24.56484 103.13247 103.13249 X 0.00147 0.00000 1.00000 Y -0.03832 0.99927 0.00006 Z 0.99926 0.03832 -0.00147 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46847 17.49925 17.49925 Zero-point vibrational energy 183949.3 (Joules/Mol) 43.96495 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.56 909.59 919.77 919.91 1538.51 (Kelvin) 1538.56 1721.41 1731.95 1731.97 1912.57 2411.70 2411.74 3554.28 3640.51 3640.54 4981.96 5150.22 5150.24 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.597 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381302D-21 -21.418731 -49.318451 Total V=0 0.642335D+11 10.807762 24.885791 Vib (Bot) 0.968561D-32 -32.013873 -73.714667 Vib (Bot) 1 0.728358D+00 -0.137655 -0.316963 Vib (V=0) 0.163162D+01 0.212620 0.489575 Vib (V=0) 1 0.138346D+01 0.140967 0.324589 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000051564 -0.000098106 -0.000000045 2 1 0.000051884 0.000049930 0.000085864 3 1 0.000052087 0.000049160 -0.000085505 4 1 -0.000039829 0.000116104 -0.000000059 5 1 -0.000040074 -0.000057510 0.000099862 6 1 -0.000039725 -0.000057656 -0.000099220 7 5 0.000019927 -0.000000871 -0.000000573 8 7 -0.000055832 -0.000001051 -0.000000323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116104 RMS 0.000059686 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 0.01759 0.01760 0.04247 0.05834 Eigenvalues --- 0.05835 0.08908 0.08908 0.12356 0.14023 Eigenvalues --- 0.14024 0.19804 0.30420 0.50806 0.50807 Eigenvalues --- 0.61172 0.94706 0.94708 Angle between quadratic step and forces= 45.34 degrees. Linear search not attempted -- first point. TrRot= -0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00005 0.00000 0.00058 0.00057 -2.07208 Y1 1.79667 -0.00010 0.00000 -0.00015 -0.00016 1.79652 Z1 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 X2 -2.07264 0.00005 0.00000 0.00057 0.00056 -2.07208 Y2 -0.90033 0.00005 0.00000 0.00008 0.00008 -0.90024 Z2 -1.55482 0.00009 0.00000 0.00014 0.00014 -1.55468 X3 -2.07264 0.00005 0.00000 0.00058 0.00057 -2.07207 Y3 -0.89635 0.00005 0.00000 0.00008 0.00008 -0.89628 Z3 1.55711 -0.00009 0.00000 -0.00014 -0.00014 1.55697 X4 2.34656 -0.00004 0.00000 -0.00051 -0.00051 2.34605 Y4 -2.21284 0.00012 0.00000 0.00051 0.00051 -2.21234 Z4 0.00284 0.00000 0.00000 0.00000 0.00000 0.00284 X5 2.34657 -0.00004 0.00000 -0.00051 -0.00052 2.34605 Y5 1.10396 -0.00006 0.00000 -0.00025 -0.00025 1.10371 Z5 -1.91779 0.00010 0.00000 0.00043 0.00043 -1.91736 X6 2.34657 -0.00004 0.00000 -0.00051 -0.00052 2.34605 Y6 1.10887 -0.00006 0.00000 -0.00025 -0.00025 1.10862 Z6 1.91495 -0.00010 0.00000 -0.00043 -0.00043 1.91452 X7 1.77030 0.00002 0.00000 -0.00041 -0.00042 1.76988 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.38189 -0.00006 0.00000 0.00027 0.00027 -1.38163 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.738013D-07 Optimization completed. -- Stationary point found. 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SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 16:47:30 2018.