Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3572. 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 09-Oct-2013 ****************************************** %chk=H:\3rdyearlab\0910\THF\THF BH3 Freq.chk Default route: MaxDisk=10GB ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 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=2,8=2,9=2,10=2,18=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 C 0.03638 -1.19657 -0.15372 O -0.72989 0.04043 -0.32457 C 0.06372 1.18292 0.10175 C 1.49558 0.72993 -0.14199 C 1.43983 -0.75128 0.2758 H -0.47906 -1.80586 0.5904 H 0.01521 -1.70438 -1.12052 H -0.26826 2.03362 -0.49371 H -0.14503 1.37332 1.16059 H 1.74998 0.82775 -1.20234 H 2.21761 1.30932 0.43866 H 2.22195 -1.35518 -0.19054 H 1.54968 -0.83995 1.36097 B -2.3043 0.00817 0.16374 H -2.72043 1.08622 -0.18168 H -2.75993 -0.93094 -0.44011 H -2.2342 -0.14827 1.36515 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 6 0 0.036378 -1.196565 -0.153715 2 8 0 -0.729885 0.040429 -0.324574 3 6 0 0.063723 1.182924 0.101751 4 6 0 1.495584 0.729928 -0.141993 5 6 0 1.439826 -0.751281 0.275796 6 1 0 -0.479062 -1.805855 0.590397 7 1 0 0.015209 -1.704382 -1.120518 8 1 0 -0.268262 2.033621 -0.493712 9 1 0 -0.145027 1.373323 1.160586 10 1 0 1.749981 0.827749 -1.202344 11 1 0 2.217613 1.309324 0.438663 12 1 0 2.221948 -1.355178 -0.190538 13 1 0 1.549683 -0.839951 1.360967 14 5 0 -2.304300 0.008174 0.163738 15 1 0 -2.720434 1.086218 -0.181676 16 1 0 -2.759933 -0.930936 -0.440105 17 1 0 -2.234198 -0.148272 1.365154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.465096 0.000000 3 C 2.393320 1.454944 0.000000 4 C 2.416774 2.336976 1.521461 0.000000 5 C 1.533761 2.386398 2.380147 1.540012 0.000000 6 H 1.091153 2.075777 3.076717 3.296334 2.212065 7 H 1.092261 2.057440 3.135735 3.012455 2.210798 8 H 3.262285 2.052929 1.090172 2.221368 3.356395 9 H 2.892165 2.079511 1.095883 2.191409 2.794379 10 H 2.852000 2.745922 2.161083 1.094820 2.185047 11 H 3.374637 3.298541 2.183742 1.092789 2.208522 12 H 2.191627 3.267874 3.344448 2.208535 1.092645 13 H 2.170605 2.968594 2.808153 2.174014 1.094316 14 B 2.651593 1.648718 2.644128 3.879886 3.822016 15 H 3.579370 2.253082 2.800217 4.231232 4.570935 16 H 2.823461 2.253440 3.568620 4.577856 4.264125 17 H 2.925986 2.270186 2.940869 4.117524 3.879275 6 7 8 9 10 6 H 0.000000 7 H 1.783769 0.000000 8 H 3.995160 3.800777 0.000000 9 H 3.247132 3.834238 1.785464 0.000000 10 H 3.888242 3.070475 2.455523 3.077685 0.000000 11 H 4.123035 4.045251 2.752000 2.471303 1.772991 12 H 2.847529 2.420021 4.216280 3.856530 2.451872 13 H 2.375406 3.042962 3.873264 2.794777 3.064622 14 B 2.608492 3.156309 2.946205 2.742225 4.356039 15 H 3.739510 4.019032 2.647279 2.918359 4.592731 16 H 2.651375 2.960168 3.872970 3.835304 4.900337 17 H 2.535416 3.695927 3.475765 2.592631 4.839250 11 12 13 14 15 11 H 0.000000 12 H 2.737788 0.000000 13 H 2.432315 1.767644 0.000000 14 B 4.713414 4.740376 4.123816 0.000000 15 H 4.981858 5.512498 4.931914 1.206092 0.000000 16 H 5.528740 5.006137 4.671716 1.205884 2.034025 17 H 4.775101 4.871759 3.846582 1.213586 2.037909 16 17 16 H 0.000000 17 H 2.036644 0.000000 Stoichiometry C4H11BO Framework group C1[X(C4H11BO)] Deg. of freedom 45 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 6 0 -0.036378 1.196565 -0.153715 2 8 0 0.729885 -0.040429 -0.324574 3 6 0 -0.063723 -1.182924 0.101751 4 6 0 -1.495584 -0.729928 -0.141993 5 6 0 -1.439826 0.751281 0.275796 6 1 0 0.479062 1.805855 0.590397 7 1 0 -0.015209 1.704382 -1.120518 8 1 0 0.268262 -2.033621 -0.493712 9 1 0 0.145027 -1.373323 1.160586 10 1 0 -1.749981 -0.827749 -1.202344 11 1 0 -2.217613 -1.309324 0.438663 12 1 0 -2.221948 1.355178 -0.190538 13 1 0 -1.549683 0.839951 1.360967 14 5 0 2.304300 -0.008174 0.163738 15 1 0 2.720434 -1.086218 -0.181676 16 1 0 2.759933 0.930936 -0.440105 17 1 0 2.234198 0.148272 1.365154 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4037321 3.0248638 2.2848805 Standard basis: 6-31G(d,p) (6D, 7F) There are 145 symmetry adapted cartesian basis functions of A symmetry. There are 145 symmetry adapted basis functions of A symmetry. 145 basis functions, 245 primitive gaussians, 145 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 255.6149237718 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 145 RedAO= T EigKep= 3.75D-03 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 ExpMin= 1.27D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=57666001. 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) = -259.109411966 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 145 NBasis= 145 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 145 NOA= 24 NOB= 24 NVA= 121 NVB= 121 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 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=57587659. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.38D-15 1.85D-09 XBig12= 3.59D+01 1.94D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.38D-15 1.85D-09 XBig12= 1.50D+00 2.39D-01. 51 vectors produced by pass 2 Test12= 5.38D-15 1.85D-09 XBig12= 1.14D-02 2.18D-02. 51 vectors produced by pass 3 Test12= 5.38D-15 1.85D-09 XBig12= 1.39D-05 6.07D-04. 51 vectors produced by pass 4 Test12= 5.38D-15 1.85D-09 XBig12= 1.01D-08 1.42D-05. 20 vectors produced by pass 5 Test12= 5.38D-15 1.85D-09 XBig12= 6.34D-12 3.47D-07. 3 vectors produced by pass 6 Test12= 5.38D-15 1.85D-09 XBig12= 4.29D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 278 with 54 vectors. Isotropic polarizability for W= 0.000000 58.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.21727 -10.26011 -10.26003 -10.21656 -10.21624 Alpha occ. eigenvalues -- -6.68712 -1.08600 -0.81840 -0.77079 -0.63009 Alpha occ. eigenvalues -- -0.62685 -0.56196 -0.53341 -0.47533 -0.45737 Alpha occ. eigenvalues -- -0.44589 -0.43416 -0.38481 -0.37860 -0.36688 Alpha occ. eigenvalues -- -0.36102 -0.31904 -0.27150 -0.26032 Alpha virt. eigenvalues -- 0.05565 0.08192 0.08884 0.11635 0.12295 Alpha virt. eigenvalues -- 0.13088 0.14218 0.15469 0.16895 0.18640 Alpha virt. eigenvalues -- 0.19239 0.21360 0.23338 0.23753 0.25196 Alpha virt. eigenvalues -- 0.25781 0.26081 0.44902 0.46961 0.48311 Alpha virt. eigenvalues -- 0.49909 0.50386 0.52227 0.53108 0.54681 Alpha virt. eigenvalues -- 0.56500 0.62449 0.63554 0.67523 0.69786 Alpha virt. eigenvalues -- 0.73878 0.78031 0.79229 0.80693 0.82652 Alpha virt. eigenvalues -- 0.83917 0.86256 0.87938 0.88842 0.89298 Alpha virt. eigenvalues -- 0.90132 0.93994 0.95343 0.99454 1.03255 Alpha virt. eigenvalues -- 1.05864 1.10702 1.16177 1.21445 1.29732 Alpha virt. eigenvalues -- 1.32408 1.39482 1.49327 1.53569 1.58528 Alpha virt. eigenvalues -- 1.60180 1.63004 1.64722 1.66049 1.74106 Alpha virt. eigenvalues -- 1.75150 1.76615 1.79210 1.82291 1.83453 Alpha virt. eigenvalues -- 1.86623 1.90604 1.94436 1.95677 1.96646 Alpha virt. eigenvalues -- 1.98833 2.01792 2.07012 2.09171 2.11051 Alpha virt. eigenvalues -- 2.16944 2.18547 2.20465 2.27251 2.31650 Alpha virt. eigenvalues -- 2.34827 2.36291 2.39541 2.41585 2.43151 Alpha virt. eigenvalues -- 2.43656 2.45790 2.47266 2.49551 2.56406 Alpha virt. eigenvalues -- 2.58246 2.65540 2.66160 2.66933 2.68778 Alpha virt. eigenvalues -- 2.72650 2.74167 2.75998 2.77744 2.81299 Alpha virt. eigenvalues -- 2.84354 2.92545 2.95197 2.98059 3.07286 Alpha virt. eigenvalues -- 3.18558 3.23196 3.25339 3.26494 3.28594 Alpha virt. eigenvalues -- 3.29746 3.39345 3.44889 3.46346 3.51219 Alpha virt. eigenvalues -- 3.70894 4.11761 4.31101 4.36447 4.59231 Alpha virt. eigenvalues -- 4.67876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.759557 0.217889 -0.060256 -0.059820 0.361326 0.385621 2 O 0.217889 8.148070 0.220317 -0.044909 -0.038918 -0.034060 3 C -0.060256 0.220317 4.769624 0.357888 -0.054580 0.002169 4 C -0.059820 -0.044909 0.357888 4.977148 0.352236 0.004686 5 C 0.361326 -0.038918 -0.054580 0.352236 4.989061 -0.033026 6 H 0.385621 -0.034060 0.002169 0.004686 -0.033026 0.570921 7 H 0.391429 -0.036680 0.004127 -0.001547 -0.034453 -0.041540 8 H 0.004772 -0.032202 0.391721 -0.028430 0.004977 -0.000296 9 H 0.001358 -0.038462 0.379054 -0.038214 -0.006408 0.001661 10 H 0.000387 0.000194 -0.033216 0.386854 -0.039473 -0.000008 11 H 0.004714 0.002893 -0.028469 0.380412 -0.026697 -0.000086 12 H -0.028280 0.002531 0.004671 -0.024897 0.381295 0.002548 13 H -0.034257 0.000295 0.000670 -0.037880 0.388719 -0.008179 14 B -0.016954 0.162242 -0.016480 0.002744 0.001939 -0.001150 15 H 0.002243 -0.022014 0.001016 0.000469 -0.000206 -0.000243 16 H 0.001141 -0.022029 0.002192 -0.000261 0.000453 -0.000878 17 H -0.004592 -0.026388 -0.005901 0.000232 -0.000656 0.008955 7 8 9 10 11 12 1 C 0.391429 0.004772 0.001358 0.000387 0.004714 -0.028280 2 O -0.036680 -0.032202 -0.038462 0.000194 0.002893 0.002531 3 C 0.004127 0.391721 0.379054 -0.033216 -0.028469 0.004671 4 C -0.001547 -0.028430 -0.038214 0.386854 0.380412 -0.024897 5 C -0.034453 0.004977 -0.006408 -0.039473 -0.026697 0.381295 6 H -0.041540 -0.000296 0.001661 -0.000008 -0.000086 0.002548 7 H 0.585292 -0.000063 -0.000336 0.000959 -0.000145 -0.006145 8 H -0.000063 0.562938 -0.041583 -0.007167 0.001607 -0.000142 9 H -0.000336 -0.041583 0.603401 0.005003 -0.003209 -0.000112 10 H 0.000959 -0.007167 0.005003 0.594512 -0.031646 -0.006837 11 H -0.000145 0.001607 -0.003209 -0.031646 0.584604 0.000727 12 H -0.006145 -0.000142 -0.000112 -0.006837 0.000727 0.586150 13 H 0.004588 -0.000078 0.002086 0.004963 -0.006825 -0.033604 14 B 0.000872 0.000022 -0.001370 -0.000086 -0.000081 -0.000020 15 H -0.000106 0.002855 -0.001610 -0.000014 -0.000001 0.000003 16 H 0.000890 -0.000040 -0.000234 0.000007 0.000002 -0.000001 17 H -0.000195 -0.000620 0.009404 0.000000 0.000013 -0.000012 13 14 15 16 17 1 C -0.034257 -0.016954 0.002243 0.001141 -0.004592 2 O 0.000295 0.162242 -0.022014 -0.022029 -0.026388 3 C 0.000670 -0.016480 0.001016 0.002192 -0.005901 4 C -0.037880 0.002744 0.000469 -0.000261 0.000232 5 C 0.388719 0.001939 -0.000206 0.000453 -0.000656 6 H -0.008179 -0.001150 -0.000243 -0.000878 0.008955 7 H 0.004588 0.000872 -0.000106 0.000890 -0.000195 8 H -0.000078 0.000022 0.002855 -0.000040 -0.000620 9 H 0.002086 -0.001370 -0.001610 -0.000234 0.009404 10 H 0.004963 -0.000086 -0.000014 0.000007 0.000000 11 H -0.006825 -0.000081 -0.000001 0.000002 0.000013 12 H -0.033604 -0.000020 0.000003 -0.000001 -0.000012 13 H 0.592285 -0.000103 -0.000002 0.000001 0.000147 14 B -0.000103 3.516700 0.407905 0.409265 0.399919 15 H -0.000002 0.407905 0.785228 -0.021121 -0.028187 16 H 0.000001 0.409265 -0.021121 0.782707 -0.028701 17 H 0.000147 0.399919 -0.028187 -0.028701 0.814029 Mulliken charges: 1 1 C 0.073722 2 O -0.458769 3 C 0.065455 4 C -0.226710 5 C -0.245591 6 H 0.142905 7 H 0.133053 8 H 0.141730 9 H 0.129573 10 H 0.125567 11 H 0.122188 12 H 0.122125 13 H 0.127172 14 B 0.134634 15 H -0.126215 16 H -0.123393 17 H -0.137447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349680 2 O -0.458769 3 C 0.336758 4 C 0.021045 5 C 0.003706 14 B -0.252421 APT charges: 1 1 C 0.421473 2 O -0.804457 3 C 0.430836 4 C 0.061709 5 C 0.050034 6 H 0.003160 7 H -0.028690 8 H 0.000700 9 H -0.022989 10 H -0.026702 11 H -0.006583 12 H -0.009478 13 H -0.022125 14 B 0.670468 15 H -0.232616 16 H -0.233156 17 H -0.251585 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.395944 2 O -0.804457 3 C 0.408547 4 C 0.028424 5 C 0.018431 14 B -0.046888 Electronic spatial extent (au): = 614.6200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6518 Y= 0.0444 Z= -0.1997 Tot= 5.6555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.5984 YY= -36.2448 ZZ= -39.9943 XY= 0.0808 XZ= -0.6671 YZ= -0.3131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3192 YY= 6.0344 ZZ= 2.2848 XY= 0.0808 XZ= -0.6671 YZ= -0.3131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -48.7738 YYY= -0.3865 ZZZ= -4.2026 XYY= -8.6016 XXY= 0.1470 XXZ= -2.0497 XZZ= -9.6600 YZZ= 0.0732 YYZ= -1.7192 XYZ= 0.7126 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -638.6427 YYYY= -234.2280 ZZZZ= -90.6259 XXXY= 0.4925 XXXZ= -4.3262 YYYX= 0.0308 YYYZ= 0.4461 ZZZX= -7.5696 ZZZY= -0.8174 XXYY= -141.7817 XXZZ= -116.6015 YYZZ= -52.6300 XXYZ= -1.0400 YYXZ= -1.3648 ZZXY= -0.0853 N-N= 2.556149237718D+02 E-N=-1.111596030350D+03 KE= 2.566185343571D+02 Exact polarizability: 63.039 -0.113 60.303 -0.660 -0.533 52.470 Approx polarizability: 76.136 -0.258 81.355 -1.447 -0.797 75.999 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 --- -19.1565 -0.0009 -0.0008 -0.0001 4.8530 13.8187 Low frequencies --- 56.1338 171.4582 206.2434 Diagonal vibrational polarizability: 15.9031021 8.2994692 51.6334165 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 -- 53.1958 171.4543 206.2397 Red. masses -- 2.0809 1.0876 2.0591 Frc consts -- 0.0035 0.0188 0.0516 IR Inten -- 5.2364 0.7212 3.0514 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.16 0.00 0.00 -0.03 -0.04 -0.01 -0.09 2 8 -0.02 0.00 0.05 0.00 0.00 -0.03 0.01 -0.01 0.19 3 6 0.00 0.03 0.12 0.01 0.01 0.01 -0.05 -0.02 0.05 4 6 0.01 -0.02 -0.05 0.00 -0.01 0.05 -0.01 0.04 -0.12 5 6 -0.07 0.01 -0.12 0.00 0.01 -0.03 0.02 -0.02 0.05 6 1 -0.06 -0.15 0.36 0.00 0.01 -0.03 -0.04 0.22 -0.28 7 1 0.22 0.19 0.26 0.01 0.00 -0.03 -0.14 -0.26 -0.23 8 1 0.07 -0.02 0.24 0.00 0.00 0.02 0.00 0.00 0.05 9 1 -0.08 0.14 0.16 0.05 0.03 0.01 -0.20 -0.08 0.07 10 1 0.14 -0.09 -0.07 -0.05 -0.07 0.07 0.15 0.18 -0.17 11 1 -0.04 0.00 -0.09 0.03 0.01 0.11 -0.12 0.00 -0.29 12 1 0.02 -0.03 -0.33 0.00 -0.02 -0.07 -0.04 0.06 0.23 13 1 -0.32 0.07 -0.16 -0.02 0.07 -0.03 0.17 -0.16 0.08 14 5 0.05 -0.02 -0.17 -0.01 -0.02 0.03 0.08 0.02 -0.08 15 1 0.00 0.00 -0.29 0.14 0.19 -0.46 0.09 0.11 -0.33 16 1 -0.04 0.01 -0.18 -0.12 0.31 0.47 -0.12 0.15 -0.03 17 1 0.22 -0.09 -0.15 -0.07 -0.58 0.10 0.32 -0.16 -0.04 4 5 6 A A A Frequencies -- 261.8778 273.4542 430.8373 Red. masses -- 2.5116 1.9413 4.7025 Frc consts -- 0.1015 0.0855 0.5143 IR Inten -- 9.2503 1.9576 20.6667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.09 -0.05 0.01 0.00 0.00 0.08 0.06 -0.01 2 8 0.01 0.15 0.05 0.02 0.01 0.14 -0.01 0.02 0.16 3 6 0.09 0.08 -0.01 -0.01 -0.07 -0.14 0.10 -0.08 0.00 4 6 0.05 -0.05 0.02 -0.05 -0.01 0.10 0.15 -0.01 0.00 5 6 -0.07 -0.03 -0.01 -0.03 0.05 -0.09 0.13 0.02 -0.04 6 1 -0.17 0.22 -0.11 -0.06 0.04 0.01 0.09 0.09 -0.03 7 1 -0.19 0.01 -0.10 0.09 -0.05 -0.02 0.17 -0.04 -0.06 8 1 0.16 0.13 -0.04 -0.11 0.09 -0.42 0.14 0.06 -0.18 9 1 0.12 0.06 -0.02 0.08 -0.41 -0.22 0.16 -0.25 -0.05 10 1 0.03 -0.09 0.03 -0.30 -0.15 0.17 0.18 -0.02 -0.01 11 1 0.12 -0.10 0.05 0.07 0.06 0.32 0.09 0.04 -0.02 12 1 -0.14 -0.11 0.00 0.02 -0.02 -0.27 0.10 -0.04 -0.07 13 1 -0.05 -0.02 -0.01 -0.15 0.22 -0.12 0.12 0.05 -0.04 14 5 0.03 -0.24 0.00 0.08 0.04 -0.01 -0.49 -0.01 -0.11 15 1 -0.34 -0.38 -0.02 0.05 0.03 -0.03 -0.40 0.00 -0.10 16 1 0.33 -0.39 -0.01 -0.01 0.02 -0.10 -0.38 -0.03 -0.09 17 1 0.12 -0.25 0.01 0.22 0.08 -0.01 -0.22 -0.01 -0.07 7 8 9 A A A Frequencies -- 584.6390 724.8841 841.8584 Red. masses -- 1.8642 3.0121 1.5748 Frc consts -- 0.3754 0.9325 0.6576 IR Inten -- 1.0345 24.6541 8.7057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.01 0.00 -0.19 0.04 0.07 0.01 0.04 2 8 -0.01 -0.06 -0.03 0.22 -0.03 0.03 -0.07 0.07 -0.01 3 6 0.07 -0.07 0.01 0.04 0.18 -0.08 -0.06 -0.03 -0.02 4 6 0.12 0.10 0.05 -0.06 0.06 -0.03 -0.03 -0.09 -0.01 5 6 -0.11 0.09 0.06 -0.10 -0.01 0.07 0.11 -0.02 0.07 6 1 0.02 -0.01 -0.10 0.05 -0.01 -0.15 0.24 0.23 -0.25 7 1 -0.16 -0.13 -0.04 -0.20 -0.36 -0.05 -0.31 -0.17 -0.07 8 1 -0.12 -0.04 -0.15 0.07 0.01 0.18 0.17 0.00 0.07 9 1 0.23 -0.22 -0.05 -0.18 0.37 0.00 -0.14 0.08 0.02 10 1 0.43 0.35 -0.05 -0.34 0.05 0.04 -0.02 0.08 -0.03 11 1 -0.06 -0.05 -0.33 0.25 -0.15 0.15 -0.08 -0.11 -0.09 12 1 -0.04 -0.07 -0.27 0.13 0.10 -0.19 0.34 -0.10 -0.44 13 1 -0.34 0.33 0.01 -0.34 0.09 0.03 -0.37 0.27 -0.01 14 5 0.02 -0.01 0.00 -0.12 -0.01 -0.04 0.02 0.02 0.00 15 1 0.04 0.00 0.02 -0.01 0.02 -0.01 -0.10 -0.02 -0.03 16 1 0.01 0.00 0.01 -0.09 -0.02 -0.04 0.10 0.00 0.03 17 1 -0.03 -0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 0.00 10 11 12 A A A Frequencies -- 865.5195 882.4157 898.5872 Red. masses -- 1.8798 4.9364 1.6400 Frc consts -- 0.8297 2.2647 0.7802 IR Inten -- 6.6323 139.9257 3.8498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.15 0.04 -0.01 0.30 0.01 0.09 0.05 -0.06 2 8 -0.05 -0.10 0.00 0.34 0.01 -0.08 -0.01 0.00 0.02 3 6 0.04 -0.02 -0.05 -0.12 -0.22 0.07 -0.05 0.14 -0.03 4 6 0.10 -0.03 -0.08 -0.12 -0.05 0.03 -0.01 -0.05 0.07 5 6 -0.02 0.09 0.03 -0.07 -0.04 0.04 -0.02 -0.08 0.03 6 1 0.15 0.15 -0.11 -0.01 0.36 -0.04 0.04 -0.04 0.05 7 1 -0.11 -0.03 -0.05 -0.11 0.19 -0.04 0.24 0.12 -0.02 8 1 0.18 -0.14 0.19 -0.21 -0.26 0.08 -0.15 0.16 -0.12 9 1 -0.26 0.13 0.04 -0.05 -0.10 0.06 0.00 0.03 -0.06 10 1 -0.27 -0.19 0.03 0.01 0.07 -0.02 0.22 0.23 -0.01 11 1 0.33 0.02 0.27 -0.34 0.03 -0.15 -0.01 -0.36 -0.24 12 1 -0.07 0.02 0.02 -0.17 -0.24 -0.07 -0.10 -0.27 -0.09 13 1 -0.10 -0.02 0.03 -0.20 0.03 0.02 0.01 0.17 0.01 14 5 0.02 -0.07 0.02 -0.10 -0.01 -0.04 0.00 -0.07 0.02 15 1 0.41 0.05 0.11 0.18 0.05 0.05 0.35 0.06 0.07 16 1 -0.40 0.04 -0.13 0.13 -0.03 0.05 -0.47 0.04 -0.16 17 1 0.03 0.08 0.00 0.19 0.01 0.00 0.07 0.09 0.00 13 14 15 A A A Frequencies -- 926.4332 932.0492 952.4887 Red. masses -- 2.4210 1.2319 1.3461 Frc consts -- 1.2243 0.6305 0.7195 IR Inten -- 9.0364 13.9076 9.2900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.06 0.01 0.01 0.03 0.01 0.02 -0.05 2 8 0.01 0.00 -0.02 0.00 0.01 0.03 -0.01 -0.02 0.05 3 6 -0.10 0.05 0.01 0.03 0.03 0.04 -0.07 -0.02 -0.04 4 6 0.12 0.16 0.03 -0.05 -0.01 -0.01 0.09 0.03 0.01 5 6 0.14 -0.18 -0.07 -0.01 0.00 -0.02 -0.02 -0.02 0.03 6 1 -0.19 0.12 0.00 0.04 0.13 -0.09 -0.05 -0.10 0.10 7 1 -0.33 -0.06 0.03 -0.10 -0.13 -0.04 0.20 0.10 0.00 8 1 -0.38 0.01 -0.08 -0.05 0.13 -0.14 0.00 -0.11 0.13 9 1 -0.05 -0.02 -0.02 0.18 -0.13 -0.02 -0.34 0.09 0.03 10 1 0.01 0.02 0.07 0.07 -0.13 -0.03 -0.12 0.19 0.05 11 1 0.05 0.44 0.21 -0.11 0.05 -0.03 0.25 -0.13 0.06 12 1 0.14 -0.33 -0.24 0.08 0.15 0.03 -0.19 -0.31 -0.05 13 1 -0.10 -0.21 -0.10 -0.05 -0.13 -0.01 0.04 0.16 0.02 14 5 0.00 -0.03 0.01 0.02 -0.05 -0.09 0.02 0.04 -0.07 15 1 0.15 0.02 0.04 0.47 0.02 0.26 -0.03 -0.03 0.08 16 1 -0.16 0.01 -0.05 0.12 0.06 0.15 0.46 0.01 0.22 17 1 0.03 0.03 0.00 -0.64 0.03 -0.13 -0.42 -0.05 -0.08 16 17 18 A A A Frequencies -- 988.2118 1054.5557 1090.7067 Red. masses -- 1.4890 1.8371 4.1441 Frc consts -- 0.8567 1.2037 2.9047 IR Inten -- 0.6915 18.0287 93.8133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 -0.03 0.14 0.03 -0.02 0.12 -0.20 -0.06 2 8 0.01 0.03 0.02 -0.06 0.00 0.00 0.02 0.29 -0.03 3 6 0.09 -0.06 -0.04 0.10 -0.03 0.00 -0.15 -0.20 0.04 4 6 -0.08 0.02 0.02 -0.05 0.12 -0.01 0.13 0.04 -0.02 5 6 0.08 -0.01 0.00 -0.11 -0.11 0.01 -0.11 0.07 0.03 6 1 -0.32 -0.11 0.18 0.32 0.05 -0.15 -0.05 -0.13 0.01 7 1 0.06 0.14 0.07 0.11 -0.09 -0.08 -0.11 0.09 0.08 8 1 0.46 -0.07 0.18 0.32 0.03 0.04 0.12 -0.10 0.06 9 1 -0.06 0.16 0.04 0.09 0.01 0.02 -0.09 0.03 0.06 10 1 -0.16 0.37 0.01 -0.21 0.14 0.03 0.03 -0.20 0.03 11 1 -0.27 0.15 -0.09 -0.21 0.42 0.10 0.23 0.08 0.14 12 1 0.09 -0.08 -0.10 -0.31 -0.38 0.00 -0.16 0.08 0.13 13 1 0.15 0.28 -0.02 -0.24 -0.25 0.01 -0.04 -0.08 0.05 14 5 0.00 -0.05 -0.01 0.01 0.01 0.01 -0.01 -0.10 0.01 15 1 0.27 0.02 0.09 -0.08 -0.01 -0.04 0.50 0.07 0.10 16 1 -0.17 0.01 -0.04 -0.05 0.00 -0.03 -0.43 0.05 -0.08 17 1 -0.08 0.03 -0.02 0.00 0.00 0.01 0.01 0.16 -0.02 19 20 21 A A A Frequencies -- 1168.9631 1197.9900 1202.0944 Red. masses -- 1.6883 1.1102 1.2661 Frc consts -- 1.3593 0.9387 1.0779 IR Inten -- 7.6766 19.3121 46.8324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.12 -0.01 -0.02 0.02 -0.03 -0.03 0.01 2 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 3 6 0.01 0.04 0.12 -0.02 0.02 -0.01 -0.04 0.04 -0.06 4 6 -0.01 -0.01 -0.12 0.01 -0.02 0.01 0.03 -0.07 0.02 5 6 0.03 0.00 0.12 0.01 0.02 -0.01 0.02 0.06 0.00 6 1 0.07 -0.38 0.12 0.06 -0.02 -0.03 0.28 -0.23 -0.05 7 1 0.00 0.39 0.09 0.00 -0.06 0.00 -0.14 0.05 0.05 8 1 0.01 0.29 -0.25 0.10 0.08 -0.03 0.06 0.03 0.02 9 1 0.02 -0.38 0.04 -0.05 -0.01 -0.01 0.03 0.19 -0.05 10 1 -0.22 -0.18 -0.05 0.06 -0.02 0.00 0.22 -0.17 -0.02 11 1 0.09 0.15 0.16 -0.09 0.10 0.00 -0.32 0.34 -0.02 12 1 0.13 -0.11 -0.20 -0.11 -0.10 0.03 -0.23 -0.24 0.03 13 1 -0.25 0.14 0.08 0.06 0.01 0.00 0.03 -0.02 0.01 14 5 -0.02 0.00 0.00 -0.05 0.00 0.07 -0.04 0.03 -0.04 15 1 0.09 0.03 0.01 0.36 0.33 -0.51 0.15 -0.05 0.39 16 1 0.07 -0.03 0.03 0.38 -0.42 -0.27 0.14 0.04 0.12 17 1 0.10 0.00 0.01 -0.08 0.14 0.03 0.31 -0.25 0.02 22 23 24 A A A Frequencies -- 1204.2601 1208.4581 1218.9002 Red. masses -- 1.0967 1.2478 1.2569 Frc consts -- 0.9371 1.0736 1.1002 IR Inten -- 6.7087 65.0014 14.6655 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.02 0.02 -0.01 0.03 -0.08 2 8 0.00 0.01 -0.01 0.06 0.00 0.00 0.00 0.01 0.07 3 6 0.00 -0.01 0.02 -0.03 0.03 0.00 0.03 -0.02 -0.07 4 6 0.00 0.02 0.00 0.02 -0.06 -0.01 -0.01 0.01 0.02 5 6 -0.01 -0.02 0.00 0.02 0.06 0.02 0.00 -0.02 0.03 6 1 -0.08 0.07 0.01 -0.02 0.00 0.00 0.15 -0.24 0.03 7 1 0.04 -0.01 -0.01 -0.04 -0.02 0.02 -0.10 0.33 0.07 8 1 0.02 0.02 -0.02 0.05 0.10 -0.05 -0.31 -0.35 0.20 9 1 -0.01 -0.05 0.02 -0.12 -0.08 0.00 0.24 0.34 -0.05 10 1 -0.05 0.04 0.01 0.06 -0.10 -0.02 0.13 -0.15 0.00 11 1 0.10 -0.10 0.01 -0.19 0.24 0.02 -0.08 0.05 -0.02 12 1 0.06 0.07 0.00 -0.22 -0.24 0.02 0.21 0.18 -0.06 13 1 0.00 0.00 0.00 0.05 0.08 0.02 -0.24 -0.17 0.02 14 5 0.00 0.08 0.01 0.08 0.01 0.02 0.02 0.00 0.02 15 1 0.12 0.02 0.28 -0.40 -0.11 -0.19 -0.05 0.04 -0.16 16 1 -0.02 -0.25 -0.50 -0.39 0.05 -0.26 -0.05 -0.08 -0.17 17 1 -0.08 -0.72 0.10 -0.53 -0.04 -0.01 -0.24 -0.01 0.01 25 26 27 A A A Frequencies -- 1252.0832 1273.2569 1330.7249 Red. masses -- 1.1605 1.2187 1.3527 Frc consts -- 1.0719 1.1641 1.4113 IR Inten -- 3.3445 7.3795 0.0670 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.02 -0.05 0.02 -0.01 -0.02 2 8 -0.02 0.01 -0.01 0.01 -0.03 -0.02 0.00 -0.04 0.01 3 6 0.00 0.00 -0.01 -0.04 0.02 -0.05 -0.03 -0.02 -0.01 4 6 0.01 -0.02 -0.07 0.05 -0.01 0.07 -0.08 0.08 0.02 5 6 0.01 0.01 0.09 -0.03 -0.03 0.04 0.08 0.08 0.01 6 1 -0.41 0.26 0.08 -0.26 0.08 0.09 -0.27 0.09 0.09 7 1 0.50 -0.29 -0.12 0.24 0.00 -0.06 -0.15 0.09 0.03 8 1 -0.25 -0.13 0.04 0.38 0.17 -0.03 0.33 0.10 0.01 9 1 0.33 0.21 -0.05 -0.37 -0.08 0.00 0.22 0.09 -0.04 10 1 -0.01 -0.21 -0.05 0.30 -0.14 0.03 0.21 -0.28 -0.02 11 1 -0.08 0.21 0.06 -0.17 0.22 0.02 0.23 -0.38 -0.06 12 1 -0.02 -0.14 -0.07 0.28 0.35 -0.01 -0.22 -0.35 -0.04 13 1 -0.07 0.16 0.07 -0.29 -0.24 0.03 -0.25 -0.34 0.00 14 5 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 0.01 0.03 -0.03 -0.01 0.01 -0.02 0.00 -0.01 16 1 0.04 -0.01 0.02 0.03 0.02 0.04 0.01 0.00 0.01 17 1 0.07 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1357.8002 1382.5559 1404.3037 Red. masses -- 1.2641 1.3726 1.3520 Frc consts -- 1.3731 1.5458 1.5710 IR Inten -- 0.9342 1.9278 0.8759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.08 0.00 -0.02 0.11 -0.03 -0.02 2 8 0.00 0.02 0.00 0.00 -0.07 0.02 -0.03 -0.01 0.00 3 6 0.00 0.01 0.03 -0.09 0.01 0.00 0.12 0.03 -0.01 4 6 0.04 -0.09 0.02 0.07 -0.05 -0.02 -0.02 -0.02 0.00 5 6 0.05 0.09 -0.02 -0.06 -0.01 -0.01 0.00 0.03 0.01 6 1 -0.05 -0.03 0.01 -0.30 0.19 0.10 -0.42 0.22 0.14 7 1 0.16 -0.05 -0.03 -0.43 0.24 0.09 -0.43 0.19 0.08 8 1 -0.16 -0.01 -0.02 0.23 0.17 -0.04 -0.38 -0.19 0.02 9 1 0.06 -0.02 0.01 0.49 0.21 -0.08 -0.47 -0.17 0.07 10 1 -0.33 0.56 0.05 -0.19 0.26 0.01 0.01 -0.07 0.00 11 1 -0.07 0.00 -0.02 -0.04 0.18 0.05 -0.13 0.08 -0.04 12 1 -0.06 -0.02 0.02 0.04 0.16 0.05 -0.13 -0.09 0.04 13 1 -0.37 -0.58 -0.01 0.11 0.14 0.00 -0.04 0.01 0.01 14 5 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 15 1 0.02 0.00 0.01 -0.03 0.00 -0.03 0.05 0.03 0.02 16 1 0.00 0.00 0.00 0.04 0.00 0.02 0.05 -0.02 0.03 17 1 0.01 0.00 0.00 0.00 0.02 0.00 0.07 0.00 -0.01 31 32 33 A A A Frequencies -- 1502.3228 1512.7257 1529.7717 Red. masses -- 1.0939 1.0900 1.0890 Frc consts -- 1.4546 1.4696 1.5015 IR Inten -- 3.8006 3.0301 0.7261 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.03 0.05 -0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.02 0.01 -0.03 0.05 -0.02 4 6 -0.07 -0.04 -0.03 0.03 0.02 0.01 0.00 0.00 0.00 5 6 0.02 -0.02 -0.02 0.05 -0.04 -0.03 -0.01 0.00 0.01 6 1 0.01 0.01 -0.01 -0.02 -0.22 0.19 -0.08 -0.35 0.37 7 1 -0.01 0.01 0.01 -0.10 -0.22 -0.13 -0.22 -0.39 -0.23 8 1 -0.01 -0.05 0.05 -0.03 0.11 -0.17 0.10 -0.22 0.41 9 1 0.02 -0.04 -0.02 -0.04 0.19 0.05 0.16 -0.44 -0.13 10 1 0.50 0.36 -0.19 -0.19 -0.13 0.07 0.00 0.01 0.00 11 1 0.28 0.14 0.54 -0.09 -0.06 -0.21 0.00 0.01 0.01 12 1 -0.11 0.05 0.27 -0.17 0.12 0.51 0.03 -0.01 -0.07 13 1 -0.24 0.18 -0.05 -0.45 0.33 -0.10 0.06 -0.03 0.01 14 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1543.2076 2463.7186 2533.7656 Red. masses -- 1.1046 1.0345 1.0993 Frc consts -- 1.5499 3.6995 4.1581 IR Inten -- 1.9279 89.1061 199.3785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.05 0.27 -0.29 0.00 0.00 -0.01 0.00 0.01 0.00 7 1 0.18 0.31 0.19 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.10 -0.20 0.40 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.15 -0.44 -0.13 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 -0.14 -0.10 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 -0.02 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.05 0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.23 0.17 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 5 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.04 -0.01 -0.08 15 1 0.01 0.00 0.01 0.13 -0.32 -0.11 -0.22 0.57 0.17 16 1 0.01 0.00 0.01 0.13 0.27 -0.19 -0.23 -0.48 0.29 17 1 0.01 0.00 -0.01 -0.05 0.11 0.85 -0.02 0.06 0.47 37 38 39 A A A Frequencies -- 2564.7157 3064.5995 3072.9887 Red. masses -- 1.1199 1.0683 1.0645 Frc consts -- 4.3403 5.9112 5.9225 IR Inten -- 186.1770 20.0842 15.7772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.02 0.03 -0.06 -0.01 0.01 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 0.02 -0.04 -0.02 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 6 1 0.01 0.00 0.00 -0.02 -0.02 -0.03 0.02 0.02 0.03 7 1 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 0.00 -0.01 8 1 -0.01 0.00 0.00 0.08 -0.22 -0.18 0.04 -0.10 -0.08 9 1 0.00 0.00 0.00 0.17 -0.14 0.87 0.04 -0.03 0.20 10 1 0.00 0.00 0.00 -0.06 -0.03 -0.29 0.17 0.06 0.73 11 1 0.00 0.00 0.00 -0.04 -0.02 0.03 0.25 0.20 -0.22 12 1 0.00 0.00 0.00 0.04 -0.03 0.02 0.10 -0.08 0.07 13 1 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.03 -0.43 14 5 0.00 0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.24 -0.61 -0.21 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.27 -0.55 0.36 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3076.4684 3093.0893 3124.0533 Red. masses -- 1.0613 1.0600 1.1012 Frc consts -- 5.9180 5.9751 6.3320 IR Inten -- 18.9308 19.3462 8.8182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.06 -0.03 0.01 0.01 0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.02 0.01 0.00 0.00 0.00 -0.03 -0.02 0.04 5 6 -0.04 0.03 0.04 0.00 0.00 0.01 -0.04 0.03 -0.05 6 1 0.03 0.04 0.05 -0.27 -0.31 -0.41 -0.11 -0.13 -0.17 7 1 0.00 0.00 -0.01 -0.01 -0.35 0.71 0.00 0.01 -0.02 8 1 -0.02 0.06 0.05 0.00 0.00 0.00 -0.01 0.03 0.03 9 1 -0.03 0.02 -0.15 -0.01 0.01 -0.06 -0.01 0.01 -0.05 10 1 -0.07 -0.02 -0.30 0.01 0.00 0.03 -0.04 -0.02 -0.16 11 1 -0.20 -0.16 0.17 -0.03 -0.02 0.02 0.33 0.26 -0.27 12 1 0.34 -0.26 0.22 -0.06 0.05 -0.03 0.53 -0.41 0.32 13 1 0.06 -0.05 -0.73 0.01 -0.01 -0.10 -0.04 0.03 0.33 14 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3132.7582 3153.5696 3157.9906 Red. masses -- 1.1048 1.1101 1.1036 Frc consts -- 6.3882 6.5048 6.4847 IR Inten -- 17.5252 11.5560 17.4769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.03 -0.01 -0.08 -0.01 0.00 -0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 -0.01 0.01 0.02 0.02 -0.05 -0.07 4 6 -0.03 -0.03 0.07 0.00 0.00 0.00 0.00 0.00 -0.02 5 6 0.02 -0.01 0.04 -0.01 0.01 -0.02 0.00 0.00 -0.01 6 1 0.10 0.11 0.14 0.35 0.40 0.49 0.07 0.08 0.10 7 1 0.00 -0.06 0.11 -0.02 -0.26 0.50 0.00 -0.07 0.13 8 1 -0.05 0.13 0.09 0.07 -0.19 -0.13 -0.28 0.69 0.50 9 1 -0.01 0.01 -0.04 -0.01 0.01 -0.06 0.07 -0.06 0.30 10 1 -0.10 -0.04 -0.41 0.01 0.01 0.03 0.04 0.01 0.14 11 1 0.46 0.37 -0.37 -0.02 -0.02 0.02 -0.06 -0.05 0.05 12 1 -0.27 0.21 -0.16 0.15 -0.12 0.09 0.06 -0.05 0.04 13 1 0.03 -0.03 -0.30 -0.02 0.02 0.20 -0.01 0.01 0.08 14 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 5 and mass 11.00931 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 86.09030 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 281.82647 596.63553 789.86239 X 0.99999 0.00110 0.00501 Y -0.00108 1.00000 -0.00245 Z -0.00501 0.00244 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30733 0.14517 0.10966 Rotational constants (GHZ): 6.40373 3.02486 2.28488 Zero-point vibrational energy 393969.4 (Joules/Mol) 94.16095 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.54 246.68 296.73 376.78 393.44 (Kelvin) 619.88 841.16 1042.95 1211.24 1245.29 1269.60 1292.86 1332.93 1341.01 1370.42 1421.81 1517.27 1569.28 1681.88 1723.64 1729.54 1732.66 1738.70 1753.72 1801.47 1831.93 1914.61 1953.57 1989.19 2020.48 2161.50 2176.47 2201.00 2220.33 3544.74 3645.52 3690.05 4409.27 4421.34 4426.35 4450.26 4494.81 4507.33 4537.28 4543.64 Zero-point correction= 0.150055 (Hartree/Particle) Thermal correction to Energy= 0.157005 Thermal correction to Enthalpy= 0.157949 Thermal correction to Gibbs Free Energy= 0.119298 Sum of electronic and zero-point Energies= -258.959357 Sum of electronic and thermal Energies= -258.952407 Sum of electronic and thermal Enthalpies= -258.951463 Sum of electronic and thermal Free Energies= -258.990114 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.522 25.196 81.349 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.272 Rotational 0.889 2.981 26.388 Vibrational 96.745 19.235 15.689 Vibration 1 0.596 1.976 4.695 Vibration 2 0.626 1.878 2.419 Vibration 3 0.641 1.831 2.077 Vibration 4 0.669 1.743 1.649 Vibration 5 0.676 1.722 1.574 Vibration 6 0.792 1.403 0.856 Vibration 7 0.942 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.133956D-54 -54.873037 -126.349838 Total V=0 0.140390D+15 14.147337 32.575448 Vib (Bot) 0.327046D-67 -67.485392 -155.390857 Vib (Bot) 1 0.388484D+01 0.589373 1.357082 Vib (Bot) 2 0.117483D+01 0.069976 0.161125 Vib (Bot) 3 0.964476D+00 -0.015709 -0.036171 Vib (Bot) 4 0.741002D+00 -0.130181 -0.299752 Vib (Bot) 5 0.705491D+00 -0.151508 -0.348861 Vib (Bot) 6 0.404155D+00 -0.393452 -0.905958 Vib (Bot) 7 0.259431D+00 -0.585978 -1.349264 Vib (V=0) 0.342755D+02 1.534983 3.534430 Vib (V=0) 1 0.441688D+01 0.645116 1.485434 Vib (V=0) 2 0.177680D+01 0.249640 0.574817 Vib (V=0) 3 0.158638D+01 0.200406 0.461452 Vib (V=0) 4 0.139391D+01 0.144236 0.332116 Vib (V=0) 5 0.136471D+01 0.135039 0.310940 Vib (V=0) 6 0.114292D+01 0.058014 0.133583 Vib (V=0) 7 0.106330D+01 0.026655 0.061375 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313969D+08 7.496887 17.262219 Rotational 0.130457D+06 5.115468 11.778799 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034949 0.000009790 -0.000012724 2 8 0.000038935 -0.000034027 -0.000001319 3 6 0.000027538 0.000036830 -0.000002397 4 6 -0.000006322 -0.000019708 0.000006381 5 6 -0.000026953 0.000000304 0.000008325 6 1 0.000011930 -0.000002977 0.000005112 7 1 0.000003421 -0.000017578 0.000007560 8 1 0.000008563 0.000006247 0.000002716 9 1 -0.000009875 0.000010507 -0.000000511 10 1 0.000003974 0.000006015 -0.000007573 11 1 -0.000001359 -0.000004446 -0.000002351 12 1 -0.000010228 -0.000011322 0.000008417 13 1 0.000003363 -0.000011077 0.000002603 14 5 -0.000017833 -0.000024760 0.000020230 15 1 0.000002796 0.000022754 0.000007056 16 1 0.000001303 0.000007608 0.000002586 17 1 0.000005696 0.000025839 -0.000044110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044110 RMS 0.000016349 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 --- 0.00022 0.00124 0.00329 0.00649 0.00717 Eigenvalues --- 0.02111 0.02639 0.03475 0.03980 0.04345 Eigenvalues --- 0.04588 0.04736 0.05413 0.05916 0.06169 Eigenvalues --- 0.07130 0.07501 0.07686 0.08047 0.08791 Eigenvalues --- 0.10104 0.11835 0.13658 0.13932 0.15904 Eigenvalues --- 0.17378 0.18567 0.21165 0.22899 0.25740 Eigenvalues --- 0.29367 0.34473 0.45210 0.50273 0.52056 Eigenvalues --- 0.55477 0.56990 0.66155 0.73882 0.79990 Eigenvalues --- 0.80838 0.82403 0.85579 0.90757 0.96293 Angle between quadratic step and forces= 78.30 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000011 -0.000037 0.000001 -0.000012 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.06874 -0.00003 0.00000 -0.00016 -0.00015 0.06859 Y1 -2.26118 0.00001 0.00000 -0.00008 -0.00009 -2.26127 Z1 -0.29048 -0.00001 0.00000 0.00038 0.00035 -0.29013 X2 -1.37928 0.00004 0.00000 0.00016 0.00017 -1.37911 Y2 0.07640 -0.00003 0.00000 -0.00015 -0.00017 0.07623 Z2 -0.61336 0.00000 0.00000 -0.00040 -0.00045 -0.61381 X3 0.12042 0.00003 0.00000 -0.00010 -0.00011 0.12031 Y3 2.23540 0.00004 0.00000 0.00004 0.00003 2.23543 Z3 0.19228 0.00000 0.00000 0.00005 0.00001 0.19229 X4 2.82624 -0.00001 0.00000 -0.00006 -0.00006 2.82618 Y4 1.37936 -0.00002 0.00000 0.00015 0.00015 1.37952 Z4 -0.26833 0.00001 0.00000 0.00029 0.00029 -0.26804 X5 2.72088 -0.00003 0.00000 0.00010 0.00009 2.72097 Y5 -1.41972 0.00000 0.00000 -0.00007 -0.00008 -1.41979 Z5 0.52118 0.00001 0.00000 -0.00041 -0.00041 0.52076 X6 -0.90530 0.00001 0.00000 0.00031 0.00031 -0.90499 Y6 -3.41257 0.00000 0.00000 0.00062 0.00061 -3.41196 Z6 1.11569 0.00001 0.00000 0.00130 0.00125 1.11694 X7 0.02874 0.00000 0.00000 -0.00061 -0.00057 0.02817 Y7 -3.22082 -0.00002 0.00000 -0.00123 -0.00124 -3.22205 Z7 -2.11747 0.00001 0.00000 0.00099 0.00096 -2.11652 X8 -0.50694 0.00001 0.00000 -0.00001 -0.00001 -0.50695 Y8 3.84299 0.00001 0.00000 0.00008 0.00007 3.84305 Z8 -0.93298 0.00000 0.00000 0.00006 0.00002 -0.93296 X9 -0.27406 -0.00001 0.00000 -0.00069 -0.00073 -0.27479 Y9 2.59520 0.00001 0.00000 -0.00008 -0.00009 2.59512 Z9 2.19319 0.00000 0.00000 -0.00004 -0.00008 2.19311 X10 3.30698 0.00000 0.00000 0.00021 0.00023 3.30721 Y10 1.56422 0.00001 0.00000 0.00090 0.00090 1.56512 Z10 -2.27210 -0.00001 0.00000 0.00040 0.00040 -2.27170 X11 4.19068 0.00000 0.00000 -0.00029 -0.00031 4.19037 Y11 2.47426 0.00000 0.00000 -0.00004 -0.00004 2.47422 Z11 0.82895 0.00000 0.00000 0.00076 0.00077 0.82972 X12 4.19887 -0.00001 0.00000 -0.00026 -0.00025 4.19862 Y12 -2.56092 -0.00001 0.00000 0.00011 0.00012 -2.56080 Z12 -0.36006 0.00001 0.00000 -0.00123 -0.00122 -0.36129 X13 2.92848 0.00000 0.00000 0.00100 0.00097 2.92945 Y13 -1.58728 -0.00001 0.00000 -0.00077 -0.00077 -1.58805 Z13 2.57185 0.00000 0.00000 -0.00056 -0.00056 2.57129 X14 -4.35450 -0.00002 0.00000 -0.00002 -0.00002 -4.35452 Y14 0.01545 -0.00002 0.00000 0.00002 -0.00001 0.01544 Z14 0.30942 0.00002 0.00000 -0.00031 -0.00040 0.30902 X15 -5.14088 0.00000 0.00000 0.00021 0.00021 -5.14067 Y15 2.05265 0.00002 0.00000 0.00027 0.00024 2.05289 Z15 -0.34332 0.00001 0.00000 0.00000 -0.00010 -0.34341 X16 -5.21552 0.00000 0.00000 -0.00020 -0.00019 -5.21570 Y16 -1.75921 0.00001 0.00000 0.00005 0.00003 -1.75919 Z16 -0.83168 0.00000 0.00000 -0.00014 -0.00024 -0.83192 X17 -4.22202 0.00001 0.00000 0.00045 0.00042 -4.22160 Y17 -0.28019 0.00003 0.00000 0.00036 0.00034 -0.27985 Z17 2.57977 -0.00004 0.00000 -0.00049 -0.00057 2.57919 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001248 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-4.178289D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d,p)|C4H11B1O1|TAM10| 09-Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||Title Card R equired||0,1|C,0.036378,-1.196565,-0.153715|O,-0.729885,0.040429,-0.32 4574|C,0.063723,1.182924,0.101751|C,1.495584,0.729928,-0.141993|C,1.43 9826,-0.751281,0.275796|H,-0.479062,-1.805855,0.590397|H,0.015209,-1.7 04382,-1.120518|H,-0.268262,2.033621,-0.493712|H,-0.145027,1.373323,1. 160586|H,1.749981,0.827749,-1.202344|H,2.217613,1.309324,0.438663|H,2. 221948,-1.355178,-0.190538|H,1.549683,-0.839951,1.360967|B,-2.3043,0.0 08174,0.163738|H,-2.720434,1.086218,-0.181676|H,-2.759933,-0.930936,-0 .440105|H,-2.234198,-0.148272,1.365154||Version=EM64W-G09RevD.01|State =1-A|HF=-259.109412|RMSD=6.749e-009|RMSF=1.635e-005|ZeroPoint=0.150055 |Thermal=0.1570049|Dipole=2.223607,-0.0174518,-0.0785642|DipoleDeriv=0 .3852766,-0.2023438,-0.0373675,-0.2519739,0.5958435,0.0702069,0.035491 5,0.0097964,0.2833002,-1.2079003,-0.0068706,0.0912895,-0.0230167,-0.84 91859,-0.108768,0.1033846,-0.0638947,-0.3562857,0.4189929,0.2157659,0. 0634696,0.2543866,0.5513695,0.0475307,0.088288,0.1704052,0.3221465,-0. 0166561,0.009143,0.0135322,0.0524477,0.0560919,0.02222,-0.0370082,-0.0 262897,0.1456912,0.0054254,-0.0231504,-0.0267618,-0.0530545,0.0180951, 0.0168906,0.0384973,-0.0146838,0.1265811,0.0246498,-0.0571409,0.027577 8,-0.0193164,-0.0092329,0.0065309,0.0191916,0.0610387,-0.0059354,0.010 5575,0.0173938,-0.0073527,0.0222289,-0.0245241,-0.0491509,-0.0185969,- 0.0826101,-0.0721043,0.025568,0.0533998,-0.0244929,0.0121494,-0.046369 4,0.0331691,-0.0385991,0.0506821,0.0229026,0.0228497,-0.0057614,0.0298 199,-0.0119613,0.0058784,0.0150993,0.0071967,-0.0673564,-0.0976965,0.0 182366,0.0075742,0.0246778,0.0228024,0.015298,0.0099516,0.0636941,0.03 60454,-0.1136404,-0.0338239,-0.0668268,-0.0378099,-0.0796567,-0.007576 3,-0.033806,-0.0583691,-0.0509778,0.0216507,-0.0514597,0.0712075,0.030 6331,0.0852065,-0.0171106,-0.0253587,0.0435155,-0.0431131,0.0401365,0. 0251436,-0.0162469,0.0001614,-0.0203095,0.0229787,0.004446,-0.0438517, 0.0323451,-0.114498,1.1202483,-0.0052149,-0.0630185,0.0072521,0.394172 8,-0.0124497,-0.1927436,-0.0113601,0.4969838,-0.24167,0.0312804,0.0071 62,0.1147124,-0.3211917,0.0766022,-0.0059947,0.0875674,-0.1349866,-0.2 496576,-0.0352497,-0.0053744,-0.1118706,-0.2629332,-0.1095372,-0.04109 15,-0.1199398,-0.186876,-0.2557808,0.0130409,-0.0861456,-0.0000263,-0. 1216039,0.0364232,0.0369953,0.0323453,-0.3773698|Polar=63.0385747,-0.1 130987,60.3034593,0.6601875,0.5326214,52.4697161|PG=C01 [X(C4H11B1O1)] |NImag=0||0.45469168,0.10161082,0.50654279,-0.05057270,0.02128644,0.61 761193,-0.10286682,0.01529605,-0.01027572,0.37523749,0.02702526,-0.134 08025,0.01115829,0.00493793,0.42857833,-0.00542416,-0.00320598,-0.0592 4355,0.02617731,0.04091895,0.14922207,0.01864961,-0.00323067,0.0070837 4,-0.11018357,-0.03290511,-0.01494491,0.45334069,0.00302430,-0.0467962 5,-0.00606213,-0.01494779,-0.12795800,-0.02081852,-0.10373860,0.548611 78,0.00581893,0.00275282,-0.00264831,-0.02442727,-0.03964529,-0.072813 77,-0.01396477,-0.05660844,0.60678296,-0.01053053,-0.02741912,0.007528 41,-0.04274657,-0.01377386,-0.00050927,-0.17278185,0.03161970,0.022165 60,0.53742669,-0.02134340,-0.01887164,0.00097098,-0.02685248,-0.007662 83,0.00378906,0.04568259,-0.08442695,-0.00588972,0.08497865,0.46348896 ,0.00072116,-0.00882969,0.00604082,-0.01920635,-0.00252072,0.00411586, 0.02912285,-0.00679042,-0.09243817,0.01432668,0.03396265,0.60422093,-0 .15690609,-0.02781399,-0.02539186,-0.03407468,0.01490615,-0.00621487,- 0.00872924,0.02884146,-0.00948765,-0.07137121,-0.00362556,-0.00031575, 0.52178750,-0.03562166,-0.08463970,-0.01147086,0.02311734,-0.00199215, 0.00743135,0.01970515,-0.02495875,0.00597374,-0.00117234,-0.15987278,0 .02664990,-0.09406429,0.46845829,-0.03115193,-0.01158272,-0.09680178,- 0.00281392,0.00130482,0.00086204,-0.00288013,-0.00550799,0.00578717,0. 00338684,0.02642480,-0.09118519,-0.02062707,0.02309634,0.59291535,-0.1 1258974,-0.07804974,0.09585566,0.00485104,0.01981219,-0.01227518,-0.00 239124,0.00001303,-0.00201111,-0.00421762,-0.00006203,-0.00152895,-0.0 1032198,-0.01585488,0.01751245,0.12018170,-0.06852907,-0.12566507,0.09 508125,-0.00459476,-0.02981197,0.01910630,0.00227730,0.00006929,0.0037 8197,0.00043318,-0.00106325,-0.00026113,-0.00469421,0.00004765,0.00386 707,0.07382261,0.14588877,0.09228920,0.10175207,-0.18637083,-0.0031670 1,0.00514587,0.00198407,-0.00096913,-0.00116631,-0.00088993,-0.0018228 0,-0.00092138,-0.00032219,-0.00641709,-0.00820530,0.00849454,-0.094990 25,-0.11067736,0.19213368,-0.05023141,-0.01062754,-0.00573240,-0.00180 022,0.01986297,0.01357929,-0.00358069,-0.00103333,0.00069245,-0.000127 85,-0.00015570,-0.00060982,0.00010940,-0.01075699,-0.02759714,0.002546 67,0.00618780,0.01474779,0.05423500,-0.00812522,-0.09705015,-0.1012635 9,0.00822230,-0.02919913,-0.02115245,0.00391096,-0.00063097,-0.0012595 0,0.00071492,0.00025963,0.00009670,0.00046867,-0.00110943,-0.00702555, -0.00012957,0.01120767,0.01505053,-0.00141555,0.11734227,-0.00183357,- 0.10833639,-0.27353215,0.00049520,0.00301399,0.01085958,-0.00033478,0. 00138839,0.00017292,0.00011188,-0.00017718,-0.00014429,-0.00056584,-0. 00040867,-0.00502634,-0.00174688,-0.01025247,-0.01822672,0.00581589,0. 11551501,0.28344284,-0.00400426,-0.00089648,0.00034506,0.00350679,-0.0 2363846,0.00735392,-0.07589535,0.07354964,-0.04935714,-0.00405429,0.02 321105,-0.01631688,-0.00551081,0.00140856,0.00161675,0.00070059,-0.000 74212,0.00016080,0.00019312,-0.00026438,0.00009051,0.07892614,-0.00344 543,-0.00105386,0.00107085,0.00330582,-0.03075826,0.00756196,0.0642804 4,-0.20628046,0.11712355,0.00229442,-0.00058418,0.00220342,-0.00090122 ,-0.00045231,-0.00028518,0.00064296,-0.00121801,0.00009676,0.00018128, -0.00049739,0.00003739,-0.06815676,0.23407346,-0.00057881,-0.00274060, 0.00013968,0.00379328,-0.01238752,0.00798566,-0.04817573,0.12578129,-0 .14439856,0.00283936,-0.00592516,0.00382396,0.00020764,-0.00131963,0.0 0038436,0.00027821,-0.00057187,-0.00002001,0.00014105,-0.00030443,0.00 004980,0.05202976,-0.12533714,0.14567611,-0.00167215,0.00202204,-0.001 31870,-0.00166463,-0.01476100,-0.02103084,-0.06095513,0.01428193,0.053 82538,-0.00585132,0.00303171,0.03131936,0.00097404,-0.00101188,0.00031 205,0.00014872,-0.00020884,0.00007155,0.00046059,-0.00056962,0.0000763 7,0.00385083,-0.00049980,-0.01011583,0.06616736,-0.00183202,0.00233101 ,-0.00228938,-0.00596365,-0.01749358,-0.03188235,0.01193250,-0.0584871 1,-0.02807265,0.00164432,-0.00022512,-0.00723483,-0.00020393,0.0006541 9,-0.00039874,-0.00003682,-0.00007213,0.00013362,0.00048101,-0.0009217 5,0.00026318,-0.00453877,0.00667517,0.02380261,-0.00580043,0.06607453, -0.00105986,0.00127419,-0.00084861,-0.00495808,-0.01110548,-0.00627507 ,0.04904102,-0.03342374,-0.29656876,0.00129866,0.00110779,-0.00180967, -0.00051582,-0.00017373,0.00036901,0.00018830,-0.00042919,0.00004298,0 .00028048,-0.00041822,0.00002115,0.00489088,-0.00222634,-0.01536894,-0 .05146077,0.04556890,0.31681118,-0.00004371,0.00013815,0.00040938,0.00 156849,0.00036280,-0.00112767,-0.00828264,-0.00060479,0.03396951,-0.06 411591,-0.00836879,0.05482414,-0.00008569,0.00125837,-0.00216330,0.000 03057,-0.00006138,-0.00005138,-0.00001207,-0.00032778,0.00005666,0.001 66831,-0.00023400,-0.00046241,-0.00528457,0.00107052,0.00018056,0.0676 7703,0.00096214,0.00000284,0.00068542,-0.00072012,0.00123045,0.0001731 0,0.00373678,-0.00118589,-0.01433026,-0.00804214,-0.05053953,0.0206046 5,-0.00544135,-0.00372996,0.03270676,0.00002926,-0.00002356,-0.0002610 6,-0.00047846,-0.00024219,-0.00024160,-0.00082732,0.00020307,-0.000359 23,0.00325324,0.00045341,0.00001364,0.00353819,0.05610247,-0.00005043, 0.00003763,-0.00023222,0.00049862,0.00066737,0.00077786,0.00040070,-0. 00115404,-0.00448974,0.05707707,0.01989907,-0.29843071,0.00040788,0.00 137842,-0.00724719,0.00008915,0.00002668,0.00010785,0.00029272,0.00021 793,0.00009928,0.00014976,-0.00016386,0.00101662,0.00066075,-0.0002098 7,0.00150778,-0.06369375,-0.02401540,0.32017788,-0.00150715,0.00235809 ,-0.00034773,-0.00736455,-0.00104928,0.00093047,-0.01301095,-0.0173104 5,-0.01660096,-0.16612140,-0.09234308,-0.09485179,0.00233258,0.0020884 2,0.00223324,0.00024897,-0.00020453,0.00003671,-0.00005866,-0.00019745 ,-0.00005464,-0.00057717,0.00073291,0.00008905,0.00131904,-0.00020940, 0.00064331,0.00609748,0.00486480,0.00415740,0.17772778,0.00142033,-0.0 0593322,0.00216250,0.00392134,0.00038889,-0.00004605,0.00614035,0.0063 2093,0.00760431,-0.09342464,-0.11940913,-0.07769931,-0.02128093,-0.014 40654,-0.01559365,-0.00116559,0.00003390,-0.00051718,-0.00028584,0.000 04022,-0.00013608,-0.00017449,-0.00050884,0.00014266,-0.00064030,0.000 60653,-0.00003152,0.00267834,0.00179463,0.00158023,0.10256689,0.129039 37,0.00115837,0.00207015,0.00017656,0.00236020,0.00181058,0.00109534,0 .00316381,0.00348204,0.00158216,-0.09783899,-0.07940846,-0.12939574,0. 00783913,0.00569098,0.00453851,0.00030864,0.00011652,0.00013848,0.0003 2905,0.00014450,0.00005362,-0.00015441,-0.00012966,0.00009947,-0.00020 731,0.00031048,0.00057973,-0.02117559,-0.01630918,-0.01565004,0.103912 61,0.08253481,0.13553545,-0.01581276,0.01577666,0.01316162,-0.00490336 ,0.00088849,-0.00037262,-0.00143378,-0.00260164,-0.00046442,0.00457254 ,-0.00311586,-0.00287939,-0.18615738,0.10557306,0.08381090,-0.00157976 ,-0.00083404,-0.00073152,0.00159567,0.00027721,-0.00045664,0.00036811, 0.00016494,0.00010314,-0.00000525,0.00003447,0.00011046,0.00038403,0.0 0045909,-0.00024313,-0.00004067,0.00022732,-0.00022047,0.19969905,-0.0 0794706,0.00573931,0.00543401,-0.00244087,0.00027706,-0.00018461,-0.00 183126,-0.00663999,0.00222998,0.02276349,-0.01492339,-0.01324612,0.106 29753,-0.12600960,-0.06542109,-0.00063649,-0.00075215,0.00003794,0.000 47200,0.00103773,0.00001243,0.00166084,0.00010962,-0.00017335,-0.00019 002,0.00009825,-0.00005336,-0.00022261,0.00200440,0.00005417,-0.000135 65,-0.00031654,-0.00022065,-0.11513287,0.13687480,-0.00599817,0.006063 55,0.00380312,-0.00374361,0.00212130,-0.00034599,-0.00104686,0.0013115 1,-0.00041120,-0.00789955,0.00591938,0.00345962,0.08648390,-0.06787371 ,-0.10223055,-0.00023123,-0.00024048,0.00023741,0.00002284,0.00041533, 0.00088882,-0.00042557,0.00013966,0.00021604,-0.00029272,0.00021087,0. 00018996,-0.00041011,-0.00026357,0.00098233,0.00020671,-0.00018283,-0. 00003226,-0.09020010,0.07038499,0.10666157,-0.00362267,-0.00053277,-0. 03189862,-0.00162381,0.00048584,0.00045753,-0.00010280,-0.00055096,-0. 00071140,-0.00060100,-0.00150891,0.00435764,-0.05260835,0.00579390,-0. 02222129,0.00144769,0.00029438,0.00008260,-0.00446047,-0.00096157,-0.0 0134026,-0.00000339,0.00006119,0.00013371,0.00004809,0.00048040,0.0001 5215,0.00085326,-0.00129926,0.00028735,0.00034356,0.00018633,0.0003672 5,0.00311048,-0.00271870,0.02349974,0.05678980,-0.00291795,-0.00142726 ,-0.01240747,0.00032496,-0.00023506,-0.00045337,-0.00085592,0.00089003 ,0.00074882,0.00093334,-0.00379761,0.03385351,0.00606784,-0.04992536,0 .01885909,0.00046590,0.00057602,-0.00014956,-0.00283572,0.00020841,-0. 00069967,-0.00012853,-0.00004482,-0.00039403,0.00067712,-0.00016383,-0 .00040142,0.00094273,-0.00613090,0.00163003,-0.00039271,0.00183375,-0. 00019958,-0.00240442,0.00210123,-0.01832917,0.00008815,0.05602519,0.00 007401,-0.00075443,-0.00702799,-0.00087648,0.00043582,0.00002497,0.000 01772,-0.00072237,-0.00021994,0.00072745,0.00129514,-0.00757544,-0.023 94162,0.01842265,-0.31088209,0.00007414,0.00004897,0.00154376,-0.00144 581,0.00017508,0.00098795,-0.00011486,0.00012722,0.00024290,-0.0003879 0,0.00009019,0.00027961,-0.00016675,0.00154964,0.00120754,0.00016449,0 .00006981,0.00106978,-0.00126117,0.00118528,-0.01324571,0.02690590,-0. 02204260,0.33364144,-0.01456252,0.02040621,-0.00011603,-0.02727256,-0. 00075193,-0.00149510,-0.01584370,-0.01959260,-0.00284474,0.00121756,0. 00146486,0.00196281,0.00107617,-0.00122736,-0.00003056,0.00108910,-0.0 0332621,0.00158500,0.00176944,-0.00249425,-0.00056185,0.00153167,0.002 26951,-0.00034618,0.00222880,0.00308194,0.00220820,-0.00037226,-0.0001 2526,-0.00010173,0.00134145,-0.00016802,0.00008332,0.00080837,0.000040 45,0.00028398,0.00049117,0.00007601,0.00035872,0.18343223,0.01534338,0 .00247470,-0.00467827,-0.00235056,-0.05209084,-0.00155450,-0.01438933, 0.00266680,0.00457483,-0.00263303,-0.00312257,-0.00080173,0.00258100,- 0.00285286,-0.00029476,0.00142324,-0.00025690,0.00050657,0.00107888,-0 .00102029,-0.00032575,-0.00118837,-0.00082976,0.00055866,-0.00005368,0 .00047130,-0.00024032,-0.00001857,-0.00001862,0.00003996,-0.00079029,0 .00032323,0.00021221,0.00073813,0.00014398,0.00045789,0.00011738,0.000 01735,0.00008061,-0.00403129,0.41266302,-0.00338679,-0.00361075,-0.000 93764,0.01830325,-0.00161022,-0.03533681,-0.00586536,0.00358302,0.0025 3711,-0.00196834,-0.00133609,-0.00156135,-0.00194949,0.00117445,0.0001 8087,-0.00194393,0.00208039,0.00198239,0.00031602,0.00028318,-0.000240 92,0.00012452,-0.00010560,-0.00034977,-0.00270449,-0.00201720,0.000335 82,0.00020225,-0.00002729,0.00009543,-0.00096649,0.00014648,0.00033701 ,-0.00058188,-0.00000647,-0.00040436,-0.00055179,0.00001205,-0.0002917 6,0.06759745,0.00452124,0.35943546,-0.00238903,-0.00330979,0.00072267, -0.01670292,0.02013865,-0.00252297,0.00155141,0.00213337,0.00024484,0. 00043338,0.00043900,-0.00009022,-0.00107427,0.00130007,0.00023226,-0.0 0025889,0.00021127,-0.00024599,-0.00038185,0.00045296,0.00014779,-0.00 031383,-0.00007488,-0.00016010,-0.00013684,-0.00036475,-0.00002545,-0. 00001571,0.00002835,0.00003741,-0.00005068,-0.00004284,0.00000458,-0.0 0047524,-0.00003693,-0.00026510,-0.00010902,-0.00002838,-0.00007269,-0 .05008009,0.04529053,-0.01695973,0.05984231,-0.00047955,0.00107150,0.0 0048932,0.00266658,0.00020786,-0.00056795,-0.00128791,-0.00253302,-0.0 0010335,0.00068336,0.00069181,0.00008805,-0.00037163,0.00014580,-0.000 13529,-0.00014921,0.00037423,-0.00036593,-0.00011743,0.00004251,-0.000 00474,0.00034171,0.00073351,-0.00054858,0.00005510,-0.00002535,0.00034 840,-0.00002460,0.00001210,-0.00001447,0.00013992,0.00003537,-0.000035 19,0.00006992,0.00016954,-0.00004754,0.00005386,0.00003910,0.00002250, 0.05272342,-0.17589085,0.04545701,-0.06053927,0.18743809,0.00136471,0. 00087620,0.00023948,0.00360215,-0.00642670,0.00170559,0.00006713,0.000 08861,-0.00031662,-0.00015478,-0.00026525,-0.00000204,0.00050225,-0.00 051964,0.00001348,0.00018196,-0.00046860,-0.00002291,-0.00021898,-0.00 006392,0.00014557,-0.00025633,-0.00016872,0.00021371,0.00010887,0.0003 0749,-0.00007968,-0.00001885,0.00000022,0.00001746,-0.00001751,0.00000 203,-0.00000690,0.00013131,-0.00000684,0.00008631,0.00010781,-0.000016 64,0.00005535,-0.01906153,0.04764843,-0.05144660,0.01784453,-0.0502376 9,0.04842535,0.00149664,-0.00215011,-0.00073221,-0.01758122,-0.0184912 3,-0.00722296,-0.00247570,0.00345285,0.00127796,-0.00112039,-0.0013319 7,-0.00078081,0.00027516,-0.00040341,0.00027324,-0.00030459,0.00021261 ,0.00017243,-0.00005599,0.00015099,0.00003730,-0.00010986,-0.00030056, 0.00019276,-0.00031659,-0.00015579,-0.00029932,-0.00000393,0.00000531, 0.00006342,-0.00058079,0.00007905,0.00017080,-0.00007981,0.00005098,-0 .00001591,-0.00002034,0.00000694,-0.00004339,-0.05368608,-0.04354280,- 0.03086536,0.00669822,0.00528327,0.00358214,0.06444277,0.00090449,-0.0 0222372,0.00075649,-0.00289246,-0.00026962,0.00022405,0.00022409,0.001 14506,0.00020826,0.00028066,0.00001261,-0.00007412,-0.00052948,0.00054 009,-0.00002647,0.00020941,0.00024147,-0.00063745,-0.00051125,0.000297 42,0.00034152,0.00020243,0.00027327,-0.00020509,0.00013936,-0.00006771 ,0.00018836,-0.00008283,0.00006928,0.00003362,-0.00007214,0.00012216,- 0.00005158,-0.00009290,0.00005344,-0.00005893,0.00003843,0.00001471,0. 00000260,-0.05016271,-0.14214843,-0.06884038,-0.00675934,-0.01209156,- 0.00872776,0.05800359,0.14993882,0.00028544,-0.00051994,-0.00006632,0. 00330889,0.00600903,0.00358867,0.00124798,-0.00025714,-0.00037809,0.00 051481,0.00037105,0.00056372,-0.00021895,0.00031838,-0.00002950,-0.000 00233,-0.00021824,-0.00056149,-0.00042595,0.00008134,0.00021912,-0.000 04017,-0.00008942,0.00002379,0.00045994,0.00038803,0.00034023,-0.00015 688,0.00004621,0.00002697,0.00020812,0.00000540,-0.00006856,-0.0000472 6,-0.00000461,0.00000612,0.00011295,0.00000224,0.00005784,-0.03481018, -0.07088583,-0.08178240,0.00230915,0.00415059,0.00509097,0.03572640,0. 07610997,0.08172255,0.00190091,-0.00357782,0.00127942,-0.01637890,-0.0 0304940,0.02464203,0.00212494,0.00346388,0.00187480,-0.00001023,-0.000 10010,-0.00005467,0.00028485,-0.00013207,0.00010759,0.00041878,-0.0002 4400,-0.00075090,-0.00020069,0.00028740,0.00006285,-0.00027660,-0.0003 2082,0.00003111,0.00068902,0.00038040,-0.00067472,-0.00006268,0.000056 74,-0.00003318,-0.00009885,-0.00003730,-0.00010098,-0.00005025,0.00000 718,0.00003176,0.00006779,-0.00001937,-0.00001174,-0.03316876,0.002425 38,-0.01879986,0.00346304,0.00095245,-0.00776489,0.00342250,0.00110066 ,-0.00847196,0.03787514,-0.00004938,-0.00042103,-0.00092385,-0.0010296 3,0.00086909,0.00066101,0.00034862,0.00019349,0.00091092,0.00011911,0. 00004597,-0.00000080,-0.00023606,0.00010340,0.00001257,-0.00033426,0.0 0042405,0.00017816,-0.00004614,0.00023545,0.00001064,0.00018145,0.0001 5980,-0.00001860,0.00027507,0.00009218,0.00000204,-0.00004376,-0.00000 199,-0.00000746,-0.00004607,0.00003527,-0.00001799,-0.00002755,0.00003 229,-0.00002825,-0.00002771,0.00001903,0.00001390,0.00181723,-0.040529 27,0.02029618,0.00116200,-0.00042062,0.01797876,-0.00086969,0.00409273 ,-0.01550705,-0.00119322,0.03507016,-0.00165541,0.00346746,-0.00030220 ,0.01092953,0.00110992,-0.00820652,-0.00196327,-0.00312376,-0.00128923 ,0.00021697,0.00018330,0.00063989,0.00020521,-0.00016469,-0.00014268,0 .00024134,-0.00098981,-0.00025109,-0.00018748,-0.00049195,0.00022976,- 0.00009660,0.00014512,0.00026517,0.00068429,0.00102967,0.00047328,-0.0 0021581,0.00002798,0.00003290,0.00025702,-0.00004159,-0.00005262,0.000 14120,-0.00002172,0.00013876,0.00025872,-0.00001225,0.00013179,-0.0147 1157,0.02018076,-0.19255249,-0.00120099,0.00150485,-0.00411851,-0.0015 3649,0.00075688,-0.00875363,0.00863334,-0.02356018,0.21375744||0.00003 495,-0.00000979,0.00001272,-0.00003893,0.00003403,0.00000132,-0.000027 54,-0.00003683,0.00000240,0.00000632,0.00001971,-0.00000638,0.00002695 ,-0.00000030,-0.00000833,-0.00001193,0.00000298,-0.00000511,-0.0000034 2,0.00001758,-0.00000756,-0.00000856,-0.00000625,-0.00000272,0.0000098 7,-0.00001051,0.00000051,-0.00000397,-0.00000602,0.00000757,0.00000136 ,0.00000445,0.00000235,0.00001023,0.00001132,-0.00000842,-0.00000336,0 .00001108,-0.00000260,0.00001783,0.00002476,-0.00002023,-0.00000280,-0 .00002275,-0.00000706,-0.00000130,-0.00000761,-0.00000259,-0.00000570, -0.00002584,0.00004411|||@ WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL. Job cpu time: 0 days 0 hours 2 minutes 32.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 09 15:15:06 2013.