Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6612. 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 15-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\yh1817\Desktop\2ndyearlab\nh3bh3\yh_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; ----------- nh3bh3_freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 -0.92771 0.20809 H -1.09679 0.64407 0.69938 H -1.0968 0.28365 -0.90746 H 1.24175 1.1426 -0.25629 H 1.24175 -0.34934 1.11766 H 1.24175 -0.79325 -0.86137 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 -0.927707 0.208086 2 1 0 -1.096793 0.644065 0.699376 3 1 0 -1.096795 0.283648 -0.907462 4 1 0 1.241745 1.142596 -0.256293 5 1 0 1.241752 -0.349340 1.117660 6 1 0 1.241753 -0.793251 -0.861368 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 2.574994 2.574992 0.000000 5 H 2.575008 2.574997 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028203 7 B 2.244878 2.244872 2.244873 1.210043 1.210040 8 N 1.018604 1.018605 1.018604 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 -0.128008 -1.024013 -1.020747 2 1 0 -0.740920 0.499473 -1.143882 3 1 0 0.889186 0.267552 -1.115646 4 1 0 0.158338 1.252688 1.148409 5 1 0 -1.094480 -0.338036 1.265305 6 1 0 0.913206 -0.623688 1.300085 7 5 0 -0.005768 0.073168 0.933922 8 7 0 0.004503 -0.057116 -0.729019 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684731 17.4992537 17.4992483 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 40.4349529351 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246893476 A.U. after 11 cycles NFock= 11 Conv=0.32D-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=2557731. 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 1.08D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.02D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.34D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 9.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.73 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 -- 4.11334 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 -0.27266 -0.02735 2 2S -0.00040 0.00134 0.01201 -0.15382 -0.01543 3 3PX -0.00001 0.00002 0.00258 -0.00248 0.01186 4 3PY -0.00008 0.00015 0.01863 -0.00952 -0.00268 5 3PZ -0.00003 0.00022 0.00385 -0.00580 -0.00037 6 2 H 1S 0.00022 0.00012 0.13830 0.16001 -0.22246 7 2S -0.00040 0.00134 0.01201 0.09027 -0.12549 8 3PX -0.00006 0.00010 0.01449 0.01038 -0.00155 9 3PY 0.00005 -0.00006 -0.01095 0.00469 0.00983 10 3PZ -0.00004 0.00023 0.00625 0.00353 -0.00611 11 3 H 1S 0.00022 0.00012 0.13830 0.11265 0.24981 12 2S -0.00040 0.00134 0.01201 0.06355 0.14092 13 3PX 0.00007 -0.00012 -0.01717 -0.00772 -0.00609 14 3PY 0.00003 -0.00003 -0.00645 0.00905 -0.00733 15 3PZ -0.00003 0.00023 0.00570 0.00194 0.00652 16 4 H 1S 0.00004 -0.00063 0.00783 0.02009 0.00201 17 2S 0.00008 0.00507 0.00792 0.01925 0.00193 18 3PX 0.00000 -0.00004 -0.00018 -0.00015 0.00089 19 3PY -0.00001 -0.00030 -0.00139 -0.00047 -0.00018 20 3PZ 0.00002 -0.00007 -0.00073 -0.00056 -0.00004 21 5 H 1S 0.00004 -0.00063 0.00783 -0.00830 -0.01840 22 2S 0.00008 0.00507 0.00792 -0.00795 -0.01764 23 3PX 0.00001 0.00028 0.00125 -0.00048 -0.00024 24 3PY 0.00001 0.00010 0.00043 0.00072 -0.00045 25 3PZ 0.00002 -0.00010 -0.00086 0.00019 0.00058 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01179 0.01639 27 2S 0.00008 0.00507 0.00792 -0.01130 0.01570 28 3PX -0.00001 -0.00023 -0.00105 0.00066 0.00005 29 3PY 0.00001 0.00017 0.00076 0.00045 0.00060 30 3PZ 0.00002 -0.00011 -0.00090 0.00032 -0.00053 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 0.00001 0.00026 0.00200 0.04737 34 2PY -0.00002 -0.00011 -0.00324 0.04723 -0.00197 35 2PZ -0.00021 -0.00145 -0.04139 -0.00369 0.00045 36 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 37 3PX 0.00000 -0.00001 -0.00006 -0.00008 -0.00180 38 3PY 0.00002 0.00010 0.00073 -0.00180 0.00008 39 3PZ 0.00024 0.00133 0.00931 0.00014 -0.00002 40 4XX 0.00000 -0.00921 -0.00343 -0.00073 -0.00022 41 4YY 0.00000 -0.00921 -0.00333 -0.00026 0.00033 42 4ZZ 0.00046 -0.00924 0.01333 0.00098 -0.00012 43 4XY 0.00000 0.00000 -0.00001 0.00036 -0.00141 44 4XZ 0.00000 0.00000 -0.00012 -0.00034 -0.00721 45 4YZ 0.00004 0.00000 0.00152 -0.00727 0.00027 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 0.00001 0.00000 0.00039 0.02090 0.49438 49 2PY -0.00007 -0.00003 -0.00499 0.49289 -0.02060 50 2PZ -0.00085 -0.00036 -0.06375 -0.03848 0.00467 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 -0.00001 0.00013 0.01069 0.25287 53 3PY 0.00003 0.00013 -0.00163 0.25211 -0.01054 54 3PZ 0.00033 0.00170 -0.02079 -0.01968 0.00239 55 4XX -0.00828 -0.00020 -0.00880 0.01153 0.00487 56 4YY -0.00828 -0.00020 -0.00879 -0.01408 -0.00451 57 4ZZ -0.00847 -0.00058 -0.00782 0.00255 -0.00036 58 4XY 0.00000 0.00000 0.00000 -0.00530 0.01174 59 4XZ 0.00000 0.00000 -0.00001 -0.00033 -0.02038 60 4YZ -0.00002 -0.00003 0.00009 -0.01820 0.00129 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 0.04046 0.05246 -0.06483 2 2S -0.03295 -0.06123 0.04257 0.05521 -0.84307 3 3PX -0.00092 -0.00048 -0.00125 0.00117 0.00167 4 3PY -0.00540 -0.00212 0.00075 0.00057 0.01194 5 3PZ 0.00864 0.01014 -0.00145 -0.00183 0.00150 6 2 H 1S -0.06601 -0.04112 0.02521 -0.06127 -0.06482 7 2S -0.03296 -0.06123 0.02653 -0.06448 -0.84304 8 3PX -0.00487 -0.00237 -0.00065 -0.00122 0.00935 9 3PY 0.00441 0.00258 -0.00157 0.00027 -0.00714 10 3PZ 0.00784 0.00976 -0.00074 0.00207 0.00304 11 3 H 1S -0.06601 -0.04112 -0.06566 0.00880 -0.06482 12 2S -0.03295 -0.06123 -0.06910 0.00927 -0.84307 13 3PX 0.00563 0.00266 0.00108 0.00050 -0.01106 14 3PY 0.00291 0.00187 0.00037 -0.00166 -0.00423 15 3PZ 0.00803 0.00985 0.00222 -0.00017 0.00269 16 4 H 1S 0.10019 -0.13724 0.16602 0.21529 0.01760 17 2S 0.07595 -0.14667 0.19425 0.25190 -0.10497 18 3PX -0.00102 0.00085 0.00379 -0.00388 -0.00026 19 3PY -0.00745 0.00586 -0.00421 -0.00420 -0.00129 20 3PZ -0.00239 -0.00111 -0.00268 -0.00363 0.00471 21 5 H 1S 0.10019 -0.13724 -0.26946 0.03613 0.01760 22 2S 0.07595 -0.14668 -0.31528 0.04228 -0.10497 23 3PX 0.00681 -0.00555 -0.00544 -0.00131 0.00152 24 3PY 0.00249 -0.00228 -0.00101 0.00520 0.00098 25 3PZ -0.00312 -0.00051 0.00497 -0.00108 0.00454 26 6 H 1S 0.10019 -0.13724 0.10344 -0.25142 0.01760 27 2S 0.07595 -0.14668 0.12103 -0.29418 -0.10497 28 3PX -0.00574 0.00471 0.00144 0.00531 -0.00134 29 3PY 0.00427 -0.00374 0.00509 -0.00120 0.00139 30 3PZ -0.00333 -0.00033 -0.00228 0.00472 0.00449 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16416 0.00000 0.00000 0.01916 33 2PX 0.00046 0.00145 0.32585 -0.18427 -0.00073 34 2PY -0.00579 -0.01835 0.18387 0.32477 0.00923 35 2PZ -0.07385 -0.23422 -0.01239 -0.02658 0.11775 36 3S 0.15366 -0.13998 0.00000 0.00000 0.21155 37 3PX 0.00008 0.00031 0.13691 -0.07742 -0.00138 38 3PY -0.00099 -0.00390 0.07725 0.13645 0.01747 39 3PZ -0.01268 -0.04981 -0.00521 -0.01117 0.22299 40 4XX -0.00312 -0.01772 -0.01702 -0.01233 -0.00123 41 4YY -0.00304 -0.01742 0.01725 0.01300 -0.00126 42 4ZZ 0.01020 0.03133 -0.00023 -0.00067 -0.00566 43 4XY -0.00001 -0.00003 -0.01385 0.01927 0.00000 44 4XZ -0.00009 -0.00035 0.00617 -0.00454 0.00003 45 4YZ 0.00120 0.00444 0.00129 0.00413 -0.00040 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 -0.00241 -0.00234 -0.06257 0.03538 0.00099 49 2PY 0.03054 0.02968 -0.03531 -0.06236 -0.01254 50 2PZ 0.38994 0.37890 0.00238 0.00510 -0.16002 51 3S 0.05278 0.22895 0.00000 0.00000 1.77329 52 3PX -0.00152 -0.00158 -0.02030 0.01148 0.00187 53 3PY 0.01925 0.01999 -0.01146 -0.02023 -0.02354 54 3PZ 0.24575 0.25525 0.00077 0.00166 -0.30040 55 4XX -0.00143 0.00033 -0.00463 -0.00318 -0.04114 56 4YY -0.00141 0.00027 0.00550 0.00511 -0.04106 57 4ZZ 0.00289 -0.01048 -0.00088 -0.00193 -0.02861 58 4XY 0.00000 0.00001 -0.00273 0.00446 -0.00001 59 4XZ -0.00003 0.00008 0.01403 -0.00820 -0.00009 60 4YZ 0.00039 -0.00098 0.00730 0.01337 0.00113 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 -0.03720 0.13368 0.04232 -0.04865 0.02435 2 2S -0.42137 1.51430 0.43322 -0.09240 0.04623 3 3PX -0.00762 -0.00276 -0.00032 0.00066 0.00125 4 3PY 0.00245 -0.00452 -0.00171 0.00208 -0.00126 5 3PZ 0.00130 -0.00519 0.00413 0.01642 -0.00819 6 2 H 1S -0.09718 -0.09906 0.04232 0.00323 -0.05431 7 2S -1.10075 -1.12207 0.43321 0.00614 -0.10314 8 3PX -0.00108 0.00610 -0.00164 0.00084 0.00072 9 3PY -0.00625 0.00277 0.00157 0.00107 0.00090 10 3PZ 0.00450 0.00391 0.00387 -0.00118 0.01844 11 3 H 1S 0.13437 -0.03463 0.04232 0.04541 0.02995 12 2S 1.52210 -0.39225 0.43322 0.08624 0.05689 13 3PX 0.00343 -0.00402 0.00188 0.00057 0.00101 14 3PY 0.00312 0.00700 0.00107 -0.00017 -0.00169 15 3PZ -0.00577 0.00086 0.00393 -0.01546 -0.01007 16 4 H 1S 0.00196 -0.00703 -0.04528 0.09317 -0.04664 17 2S -0.00731 0.02626 -0.31439 1.69407 -0.84802 18 3PX 0.00206 0.00054 -0.00064 -0.00764 -0.01527 19 3PY -0.00011 -0.00074 -0.00282 0.00113 0.00215 20 3PZ 0.00098 -0.00340 0.01347 0.00002 -0.00034 21 5 H 1S -0.00706 0.00182 -0.04528 -0.08697 -0.05737 22 2S 0.02640 -0.00681 -0.31446 -1.58139 -1.04312 23 3PX 0.00059 0.00067 0.00355 0.00357 -0.00534 24 3PY -0.00062 -0.00190 0.00248 -0.00878 0.01332 25 3PZ -0.00343 0.00105 0.01308 0.00057 -0.00117 26 6 H 1S 0.00511 0.00521 -0.04528 -0.00619 0.10400 27 2S -0.01909 -0.01946 -0.31438 -0.11262 1.89107 28 3PX 0.00116 -0.00071 -0.00315 -0.01063 -0.00060 29 3PY 0.00122 -0.00116 0.00344 -0.01350 -0.00082 30 3PZ 0.00243 0.00265 0.01297 0.00098 0.00023 31 7 B 1S 0.00000 0.00000 0.03311 0.00000 -0.00001 32 2S 0.00000 0.00000 -0.02363 0.00000 0.00001 33 2PX -0.03217 -0.00418 -0.00223 -0.17256 -0.24884 34 2PY -0.00418 0.03207 0.02819 -0.24816 0.17192 35 2PZ 0.00013 -0.00254 0.35985 0.01837 -0.01502 36 3S 0.00000 0.00001 -0.16981 -0.00004 0.00007 37 3PX 0.13930 0.01809 -0.00844 -1.07898 -1.55590 38 3PY 0.01811 -0.13887 0.10643 -1.55169 1.07495 39 3PZ -0.00056 0.01099 1.35857 0.11490 -0.09386 40 4XX 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0.00000 0.00000 0.00136 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00434 4 3PY 0.01342 5 3PZ 0.00621 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.00975 9 3PY 0.00736 10 3PZ 0.00686 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01201 14 3PY 0.00528 15 3PZ 0.00668 16 4 H 1S 0.52246 17 2S 0.58888 18 3PX 0.00112 19 3PY 0.00375 20 3PZ 0.00074 21 5 H 1S 0.52246 22 2S 0.58888 23 3PX 0.00329 24 3PY 0.00136 25 3PZ 0.00096 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00265 29 3PY 0.00193 30 3PZ 0.00103 31 7 B 1S 1.99158 32 2S 0.51484 33 2PX 0.60231 34 2PY 0.60057 35 2PZ 0.31706 36 3S 0.33516 37 3PX 0.25533 38 3PY 0.25404 39 3PZ 0.04403 40 4XX 0.01264 41 4YY 0.01292 42 4ZZ 0.00886 43 4XY 0.00900 44 4XZ 0.00335 45 4YZ 0.00270 46 8 N 1S 1.99170 47 2S 0.78805 48 2PX 0.80878 49 2PY 0.80947 50 2PZ 0.92233 51 3S 0.84749 52 3PX 0.43257 53 3PY 0.43342 54 3PZ 0.57201 55 4XX -0.01096 56 4YY -0.01010 57 4ZZ -0.01300 58 4XY 0.00376 59 4XZ 0.00889 60 4YZ 0.00717 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418970 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021358 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766704 -0.020037 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020037 0.766706 -0.020037 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020037 0.766706 7 B -0.017535 -0.017535 -0.017535 0.417345 0.417344 0.417344 8 N 0.338484 0.338485 0.338485 -0.027547 -0.027546 -0.027546 7 8 1 H -0.017535 0.338484 2 H -0.017535 0.338485 3 H -0.017535 0.338485 4 H 0.417345 -0.027547 5 H 0.417344 -0.027546 6 H 0.417344 -0.027546 7 B 3.582109 0.182847 8 N 0.182847 6.475919 Mulliken charges: 1 1 H 0.302273 2 H 0.302274 3 H 0.302272 4 H -0.116949 5 H -0.116952 6 H -0.116951 7 B 0.035615 8 N -0.591582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315238 8 N 0.315238 APT charges: 1 1 H 0.180595 2 H 0.180593 3 H 0.180599 4 H -0.235397 5 H -0.235388 6 H -0.235380 7 B 0.527692 8 N -0.363313 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178473 8 N 0.178473 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0343 Y= -0.4347 Z= -5.5480 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5783 ZZ= -16.1050 XY= 0.0002 XZ= 0.0033 YZ= -0.0415 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1745 ZZ= -0.3522 XY= 0.0002 XZ= 0.0033 YZ= -0.0415 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8085 YYY= -3.3339 ZZZ= -18.3726 XYY= -0.6036 XXY= 0.8116 XXZ= -8.1927 XZZ= 0.0082 YZZ= -0.1809 YYZ= -7.9392 XYZ= 0.0573 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2910 YYYY= -34.5177 ZZZZ= -106.2802 XXXY= 0.0052 XXXZ= -0.1019 YYYX= 0.0885 YYYZ= -2.1311 ZZZX= 0.2298 ZZZY= -2.8031 XXYY= -11.6215 XXZZ= -23.3424 YYZZ= -23.6281 XXYZ= -1.6467 YYXZ= 0.3909 ZZXY= -0.0531 N-N= 4.043495293513D+01 E-N=-2.729564792334D+02 KE= 8.236638468808D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 2 O -6.674655 10.799454 3 O -0.947388 1.854136 4 O -0.547839 1.347936 5 O -0.547838 1.347937 6 O -0.503766 1.216536 7 O -0.346818 1.213977 8 O -0.266991 0.723204 9 O -0.266991 0.723204 10 V 0.028116 1.063501 11 V 0.105803 1.056158 12 V 0.105804 1.056161 13 V 0.185677 1.078850 14 V 0.220632 0.666545 15 V 0.220632 0.666548 16 V 0.249556 1.207390 17 V 0.455001 1.389710 18 V 0.455003 1.389711 19 V 0.478555 1.641492 20 V 0.652940 1.724203 21 V 0.652941 1.724201 22 V 0.668619 2.060967 23 V 0.788713 2.228177 24 V 0.801332 2.818010 25 V 0.801332 2.818009 26 V 0.887371 2.302815 27 V 0.956545 2.076314 28 V 0.956546 2.076316 29 V 0.999418 2.325141 30 V 1.184979 2.115826 31 V 1.184981 2.115828 32 V 1.441476 2.589154 33 V 1.549007 2.505686 34 V 1.549009 2.505686 35 V 1.660681 2.851512 36 V 1.760700 2.729960 37 V 1.760702 2.729963 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180917 3.442018 41 V 2.180920 3.442019 42 V 2.270286 3.109386 43 V 2.270288 3.109384 44 V 2.294349 3.614708 45 V 2.443094 3.301694 46 V 2.443095 3.301694 47 V 2.447985 3.174354 48 V 2.691516 3.490046 49 V 2.691518 3.490049 50 V 2.724466 3.721892 51 V 2.906416 3.974054 52 V 2.906418 3.974055 53 V 3.040189 4.391615 54 V 3.163384 5.630175 55 V 3.218764 4.592786 56 V 3.218767 4.592797 57 V 3.401667 5.212721 58 V 3.401668 5.212721 59 V 3.637072 7.738852 60 V 4.113345 9.217328 Total kinetic energy from orbitals= 8.236638468808D+01 Exact polarizability: 24.111 0.001 24.104 0.007 -0.090 22.961 Approx polarizability: 31.244 0.002 31.214 0.030 -0.382 26.372 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 --- -0.0013 -0.0010 -0.0006 14.9014 21.5976 37.1828 Low frequencies --- 265.7882 632.1719 639.5776 Diagonal vibrational polarizability: 2.5459275 2.5606645 5.0098391 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 -- 265.7873 632.1719 639.5775 Red. masses -- 1.0078 5.0010 1.0452 Frc consts -- 0.0419 1.1775 0.2519 IR Inten -- 0.0000 14.0347 3.5358 Atom AN X Y Z X Y Z X Y Z 1 1 0.44 -0.06 0.01 0.01 -0.03 -0.36 0.19 0.04 -0.30 2 1 -0.28 -0.35 0.03 0.01 -0.03 -0.37 0.18 0.07 -0.29 3 1 -0.17 0.42 -0.03 0.00 -0.03 -0.35 0.16 0.11 0.58 4 1 0.36 -0.05 0.01 0.01 0.05 0.28 0.14 0.02 -0.24 5 1 -0.14 0.34 -0.03 -0.03 0.01 0.29 0.10 0.08 0.45 6 1 -0.22 -0.29 0.02 0.03 0.00 0.28 0.13 0.06 -0.23 7 5 0.00 0.00 0.00 0.00 0.04 0.48 -0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 -0.03 -0.36 -0.04 -0.02 0.00 4 5 6 A A A Frequencies -- 639.9971 1069.3968 1069.6163 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2522 0.8992 0.8996 IR Inten -- 3.5444 40.5123 40.5065 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.12 0.51 -0.13 0.01 0.05 0.00 0.04 -0.45 2 1 0.06 -0.22 -0.50 -0.09 0.00 0.36 0.03 0.13 0.26 3 1 0.08 -0.19 0.03 -0.07 -0.01 -0.41 -0.02 0.13 0.17 4 1 0.06 -0.07 0.40 0.17 -0.02 -0.07 0.01 0.01 0.63 5 1 0.06 -0.14 0.02 0.05 0.00 0.58 0.05 -0.17 -0.24 6 1 0.03 -0.15 -0.39 0.09 0.02 -0.51 -0.06 -0.15 -0.37 7 5 -0.01 0.03 0.00 -0.14 0.00 0.00 0.00 0.13 -0.01 8 7 -0.02 0.04 0.00 0.11 0.00 0.00 0.00 -0.10 0.01 7 8 9 A A A Frequencies -- 1196.4966 1203.7423 1204.0017 Red. masses -- 1.1450 1.0609 1.0610 Frc consts -- 0.9658 0.9057 0.9062 IR Inten -- 108.7543 3.5068 3.6526 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.02 -0.01 0.00 0.02 -0.01 0.00 -0.01 2 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 -0.01 3 1 0.00 0.00 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 4 1 -0.06 -0.12 0.55 0.52 0.01 -0.20 0.53 -0.16 0.23 5 1 0.16 0.11 0.55 0.25 -0.69 0.00 -0.17 0.09 -0.26 6 1 -0.15 0.13 0.53 -0.24 -0.07 0.28 0.41 0.60 0.06 7 5 0.00 -0.01 -0.11 -0.04 0.06 -0.01 -0.06 -0.04 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 A A Frequencies -- 1329.4521 1675.9327 1676.4434 Red. masses -- 1.1791 1.0556 1.0555 Frc consts -- 1.2278 1.7468 1.7478 IR Inten -- 113.6458 27.5613 27.5520 Atom AN X Y Z X Y Z X Y Z 1 1 -0.03 -0.17 0.55 -0.54 -0.01 0.20 0.51 -0.16 0.22 2 1 -0.17 0.17 0.52 0.24 0.04 -0.28 0.41 0.60 0.03 3 1 0.19 0.12 0.53 -0.23 0.69 0.02 -0.20 0.10 -0.29 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 -0.01 0.01 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.00 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 -0.01 -0.11 0.04 -0.05 0.00 -0.05 -0.04 0.00 13 14 15 A A A Frequencies -- 2470.3932 2530.2715 2530.3739 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2158 4.2161 IR Inten -- 67.1981 231.4200 231.2981 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 0.00 0.00 -0.01 0.01 0.00 3 1 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 4 1 0.08 0.56 0.11 0.09 0.68 0.13 -0.07 -0.40 -0.08 5 1 -0.52 -0.20 0.16 0.64 0.23 -0.20 0.35 0.15 -0.11 6 1 0.44 -0.33 0.18 0.00 -0.02 0.01 0.61 -0.47 0.26 7 5 0.00 0.00 -0.04 -0.07 -0.08 0.01 -0.08 0.07 -0.01 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 -- 3462.3824 3579.2799 3579.3087 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2539 8.2432 8.2436 IR Inten -- 2.5095 27.9228 27.9244 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.56 0.14 -0.07 -0.42 -0.12 0.08 0.65 0.19 2 1 0.43 -0.32 0.21 0.60 -0.45 0.32 0.02 -0.03 0.02 3 1 -0.51 -0.19 0.19 0.32 0.13 -0.14 0.63 0.22 -0.27 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 -0.06 0.05 0.00 -0.05 -0.06 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 103.13250 X -0.00616 0.00000 0.99998 Y 0.07810 0.99695 0.00048 Z 0.99693 -0.07811 0.00614 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 183953.5 (Joules/Mol) 43.96594 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.41 909.55 920.21 920.81 1538.62 (Kelvin) 1538.94 1721.49 1731.91 1732.29 1912.78 2411.29 2412.03 3554.34 3640.49 3640.64 4981.59 5149.78 5149.82 Zero-point correction= 0.070064 (Hartree/Particle) Thermal correction to Energy= 0.073904 Thermal correction to Enthalpy= 0.074848 Thermal correction to Gibbs Free Energy= 0.046567 Sum of electronic and zero-point Energies= -83.154625 Sum of electronic and thermal Energies= -83.150785 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.376 12.004 59.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.043 3.093 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.380650D-21 -21.419474 -49.320161 Total V=0 0.642315D+11 10.807748 24.885760 Vib (Bot) 0.966905D-32 -32.014616 -73.716378 Vib (Bot) 1 0.728680D+00 -0.137463 -0.316521 Vib (V=0) 0.163157D+01 0.212606 0.489544 Vib (V=0) 1 0.138373D+01 0.141051 0.324781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000044053 0.000097667 -0.000022501 2 1 0.000053012 -0.000073292 -0.000073484 3 1 0.000050379 -0.000037051 0.000098083 4 1 -0.000032623 -0.000105931 0.000027157 5 1 -0.000030626 0.000039191 -0.000103937 6 1 -0.000041617 0.000076792 0.000080367 7 5 -0.000004496 -0.000014824 -0.000003118 8 7 -0.000038082 0.000017447 -0.000002566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105931 RMS 0.000058273 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 --- 0.00269 0.01761 0.01763 0.04248 0.05835 Eigenvalues --- 0.05837 0.08908 0.08910 0.12357 0.14021 Eigenvalues --- 0.14026 0.19805 0.30421 0.50807 0.50809 Eigenvalues --- 0.61163 0.94689 0.94702 Angle between quadratic step and forces= 44.19 degrees. Linear search not attempted -- first point. TrRot= -0.000010 -0.000003 0.000002 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00004 0.00000 0.00050 0.00048 -2.07217 Y1 -1.75311 0.00010 0.00000 0.00020 0.00020 -1.75291 Z1 0.39323 -0.00002 0.00000 -0.00004 -0.00004 0.39318 X2 -2.07264 0.00005 0.00000 0.00055 0.00054 -2.07210 Y2 1.21711 -0.00007 0.00000 -0.00012 -0.00012 1.21699 Z2 1.32163 -0.00007 0.00000 -0.00015 -0.00015 1.32148 X3 -2.07264 0.00005 0.00000 0.00064 0.00063 -2.07201 Y3 0.53602 -0.00004 0.00000 -0.00015 -0.00014 0.53587 Z3 -1.71485 0.00010 0.00000 0.00012 0.00012 -1.71473 X4 2.34656 -0.00003 0.00000 -0.00048 -0.00048 2.34608 Y4 2.15919 -0.00011 0.00000 -0.00049 -0.00050 2.15870 Z4 -0.48432 0.00003 0.00000 0.00021 0.00022 -0.48411 X5 2.34657 -0.00003 0.00000 -0.00035 -0.00037 2.34621 Y5 -0.66016 0.00004 0.00000 0.00023 0.00022 -0.65993 Z5 2.11207 -0.00010 0.00000 -0.00047 -0.00046 2.11161 X6 2.34657 -0.00004 0.00000 -0.00060 -0.00061 2.34596 Y6 -1.49903 0.00008 0.00000 0.00038 0.00037 -1.49866 Z6 -1.62775 0.00008 0.00000 0.00030 0.00030 -1.62745 X7 1.77030 0.00000 0.00000 -0.00050 -0.00051 1.76979 Y7 0.00000 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 Z7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X8 -1.38189 -0.00004 0.00000 0.00033 0.00032 -1.38157 Y8 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000628 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-1.751390D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-006|Freq|RB3LYP|6-31G(d,p)|B1H6N1|YH181 7|15-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity pop=full||n h3bh3_freq||0,1|H,-1.096802,-0.927707,0.208086|H,-1.096793,0.644065,0. 699376|H,-1.096795,0.283648,-0.907462|H,1.241745,1.142596,-0.256293|H, 1.241752,-0.34934,1.11766|H,1.241753,-0.793251,-0.861368|B,0.936801,-0 .000001,0.|N,-0.731267,-0.000001,0.||Version=EM64W-G09RevD.01|State=1- A|HF=-83.2246893|RMSD=3.161e-009|RMSF=5.827e-005|ZeroPoint=0.0700642|T hermal=0.0739043|Dipole=-2.1894804,0.0000008,0.0000021|DipoleDeriv=0.1 660595,-0.0590784,0.0132572,-0.0363534,0.1734409,0.0068123,0.0081537,0 .00681,0.2022844,0.1660574,0.0410186,0.0445452,0.025219,0.189178,-0.01 58963,0.0273878,-0.0158999,0.1865424,0.1660555,0.0180615,-0.0577815,0. 0111124,0.2009879,0.009071,-0.0355508,0.0090942,0.1747525,-0.1964177,0 .0135622,-0.0030347,-0.0858657,-0.3907815,0.0642427,0.0192917,0.064218 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 15 14:33:02 2019.