Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402274/Gau-20729.inp" -scrdir="/scratch/webmo-13362/402274/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 20730. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 27-Aug-2019 ****************************************** ---------------------------------------- #N B3LYP/6-31G(d) FREQ 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=1,11=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; ---------- C4H8Br(+1) ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 Br 2 B8 1 A7 3 D6 0 H 2 B9 1 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.53235 B2 1.57172 B3 1.54401 B4 1.1136 B5 1.11328 B6 1.11327 B7 1.09222 B8 1.9654 B9 1.11504 B10 1.11477 B11 1.11452 B12 1.11444 A1 111.31435 A2 120.36253 A3 110.47981 A4 109.81478 A5 109.71882 A6 119.62141 A7 110.91893 A8 110.418 A9 111.64976 A10 111.7416 A11 110.37175 D1 -135.95312 D2 -175.67034 D3 -55.67583 D4 64.28738 D5 43.1391 D6 121.3417 D7 -121.80169 D8 178.50535 D9 -60.28425 D10 59.29741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.5324 calculate D2E/DX2 analytically ! ! B2 1.5717 calculate D2E/DX2 analytically ! ! B3 1.544 calculate D2E/DX2 analytically ! ! B4 1.1136 calculate D2E/DX2 analytically ! ! B5 1.1133 calculate D2E/DX2 analytically ! ! B6 1.1133 calculate D2E/DX2 analytically ! ! B7 1.0922 calculate D2E/DX2 analytically ! ! B8 1.9654 calculate D2E/DX2 analytically ! ! B9 1.115 calculate D2E/DX2 analytically ! ! B10 1.1148 calculate D2E/DX2 analytically ! ! B11 1.1145 calculate D2E/DX2 analytically ! ! B12 1.1144 calculate D2E/DX2 analytically ! ! A1 111.3143 calculate D2E/DX2 analytically ! ! A2 120.3625 calculate D2E/DX2 analytically ! ! A3 110.4798 calculate D2E/DX2 analytically ! ! A4 109.8148 calculate D2E/DX2 analytically ! ! A5 109.7188 calculate D2E/DX2 analytically ! ! A6 119.6214 calculate D2E/DX2 analytically ! ! A7 110.9189 calculate D2E/DX2 analytically ! ! A8 110.418 calculate D2E/DX2 analytically ! ! A9 111.6498 calculate D2E/DX2 analytically ! ! A10 111.7416 calculate D2E/DX2 analytically ! ! A11 110.3718 calculate D2E/DX2 analytically ! ! D1 -135.9531 calculate D2E/DX2 analytically ! ! D2 -175.6703 calculate D2E/DX2 analytically ! ! D3 -55.6758 calculate D2E/DX2 analytically ! ! D4 64.2874 calculate D2E/DX2 analytically ! ! D5 43.1391 calculate D2E/DX2 analytically ! ! D6 121.3417 calculate D2E/DX2 analytically ! ! D7 -121.8017 calculate D2E/DX2 analytically ! ! D8 178.5054 calculate D2E/DX2 analytically ! ! D9 -60.2843 calculate D2E/DX2 analytically ! ! D10 59.2974 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.532353 3 6 0 1.464214 0.000000 2.103649 4 6 0 1.843217 -0.926235 3.279408 5 1 0 2.892498 -0.737791 3.601280 6 1 0 1.164540 -0.738446 4.141693 7 1 0 1.748509 -1.990026 2.965174 8 1 0 2.218968 0.649225 1.654436 9 35 0 -0.954901 1.567964 2.234092 10 1 0 -0.550688 -0.888110 1.921354 11 1 0 -1.035779 -0.027026 -0.411275 12 1 0 0.513164 0.899098 -0.412841 13 1 0 0.533425 -0.898298 -0.387949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532353 0.000000 3 C 2.563057 1.571719 0.000000 4 C 3.874258 2.703250 1.544009 0.000000 5 H 4.677617 3.631988 2.197096 1.113599 0.000000 6 H 4.365212 2.951289 2.188316 1.113284 1.810492 7 H 3.976147 3.011721 2.187065 1.113267 1.811473 8 H 2.842968 2.315214 1.092217 2.294296 2.483477 9 Br 2.891628 1.965397 2.885766 3.891424 4.689156 10 H 2.187144 1.115042 2.209480 2.752553 3.834094 11 H 1.114772 2.202558 3.546201 4.766376 5.660137 12 H 1.114519 2.203519 2.836476 4.328231 4.945079 13 H 1.114444 2.186102 2.807377 3.894335 4.637342 6 7 8 9 10 6 H 0.000000 7 H 1.814295 0.000000 8 H 3.037086 2.984126 0.000000 9 Br 3.667492 4.527935 3.354627 0.000000 10 H 2.809682 2.755011 3.178936 2.508684 0.000000 11 H 5.106568 4.796461 3.913803 3.090065 2.533365 12 H 4.883607 4.613470 2.691810 3.099815 3.126398 13 H 4.576190 3.729844 3.067119 3.895210 2.551134 11 12 13 11 H 0.000000 12 H 1.804698 0.000000 13 H 1.795010 1.797682 0.000000 Stoichiometry C4H8Br(1+) Framework group C1[X(C4H8Br)] Deg. of freedom 33 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 0.248342 2.082243 -0.005915 2 6 0 0.449152 0.599176 -0.334994 3 6 0 1.624996 -0.018378 0.505434 4 6 0 2.662491 -0.943643 -0.166468 5 1 0 3.371898 -1.348153 0.590642 6 1 0 2.143848 -1.794746 -0.662486 7 1 0 3.237407 -0.371858 -0.929290 8 1 0 1.714185 0.222272 1.567070 9 35 0 -1.189953 -0.426191 0.018198 10 1 0 0.659856 0.466960 -1.421935 11 1 0 -0.566920 2.532705 -0.618408 12 1 0 -0.000801 2.236467 1.069397 13 1 0 1.178982 2.656656 -0.220260 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3270320 1.8513596 1.3856446 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 227 primitive gaussians, 106 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 316.1734737731 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 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= 106 RedAO= T EigKep= 7.49D-04 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=17179544. 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) = -2728.60954693 A.U. after 16 cycles NFock= 16 Conv=0.82D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 106 NOA= 33 NOB= 33 NVA= 73 NVB= 73 **** Warning!!: The largest alpha MO coefficient is 0.19697303D+02 **** Warning!!: The smallest alpha delta epsilon is 0.99051624D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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=17158310. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.74D-15 2.38D-09 XBig12= 1.84D+02 1.00D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.74D-15 2.38D-09 XBig12= 2.10D+01 1.21D+00. 39 vectors produced by pass 2 Test12= 5.74D-15 2.38D-09 XBig12= 4.07D-01 7.59D-02. 39 vectors produced by pass 3 Test12= 5.74D-15 2.38D-09 XBig12= 1.42D-03 5.51D-03. 39 vectors produced by pass 4 Test12= 5.74D-15 2.38D-09 XBig12= 1.91D-06 2.05D-04. 16 vectors produced by pass 5 Test12= 5.74D-15 2.38D-09 XBig12= 1.25D-09 5.25D-06. 3 vectors produced by pass 6 Test12= 5.74D-15 2.38D-09 XBig12= 7.11D-13 1.58D-07. 1 vectors produced by pass 7 Test12= 5.74D-15 2.38D-09 XBig12= 4.40D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 215 with 42 vectors. Isotropic polarizability for W= 0.000000 65.50 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.10651 -62.06831 -56.58958 -56.58531 -56.58467 Alpha occ. eigenvalues -- -10.54302 -10.46948 -10.42241 -10.37505 -8.77941 Alpha occ. eigenvalues -- -6.73469 -6.72074 -6.71843 -2.85002 -2.84669 Alpha occ. eigenvalues -- -2.84482 -2.83372 -2.83365 -1.04798 -0.97593 Alpha occ. eigenvalues -- -0.91578 -0.85099 -0.79212 -0.67219 -0.66530 Alpha occ. eigenvalues -- -0.64458 -0.61609 -0.60051 -0.58543 -0.55440 Alpha occ. eigenvalues -- -0.54106 -0.47287 -0.46399 Alpha virt. eigenvalues -- -0.36494 -0.18402 -0.09632 -0.08529 -0.07251 Alpha virt. eigenvalues -- -0.05534 -0.03842 -0.03032 -0.00268 0.00494 Alpha virt. eigenvalues -- 0.01433 0.02657 0.04875 0.11598 0.23029 Alpha virt. eigenvalues -- 0.23960 0.25932 0.27187 0.29160 0.30283 Alpha virt. eigenvalues -- 0.31137 0.32393 0.32786 0.34418 0.37214 Alpha virt. eigenvalues -- 0.38337 0.45850 0.48014 0.48932 0.53326 Alpha virt. eigenvalues -- 0.58367 0.59508 0.61076 0.65079 0.65479 Alpha virt. eigenvalues -- 0.68854 0.69623 0.70622 0.72794 0.73444 Alpha virt. eigenvalues -- 0.77411 0.81584 0.91045 1.00392 1.09219 Alpha virt. eigenvalues -- 1.20398 1.26170 1.32607 1.36662 1.41563 Alpha virt. eigenvalues -- 1.53942 1.58613 1.65037 1.66786 1.73062 Alpha virt. eigenvalues -- 1.76163 1.81511 1.86431 1.91104 1.97879 Alpha virt. eigenvalues -- 2.04380 2.07524 2.14044 2.18864 2.28542 Alpha virt. eigenvalues -- 2.38854 2.45192 3.79673 3.97747 4.10415 Alpha virt. eigenvalues -- 4.21565 8.42778 72.87892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.178988 0.311811 -0.036473 0.002012 -0.000094 0.000171 2 C 0.311811 5.111632 0.309265 -0.035543 0.002628 -0.002995 3 C -0.036473 0.309265 5.054944 0.345800 -0.024102 -0.020807 4 C 0.002012 -0.035543 0.345800 5.167758 0.368677 0.355719 5 H -0.000094 0.002628 -0.024102 0.368677 0.443938 -0.019943 6 H 0.000171 -0.002995 -0.020807 0.355719 -0.019943 0.418266 7 H -0.000086 -0.002167 -0.020943 0.350943 -0.019384 -0.010800 8 H -0.001100 -0.028334 0.345755 -0.028060 -0.003089 0.001881 9 Br -0.052334 0.249636 -0.005619 -0.000743 -0.000188 0.000286 10 H -0.036610 0.374259 -0.046677 0.000540 0.000078 0.000603 11 H 0.372604 -0.023794 0.003574 -0.000084 0.000001 -0.000001 12 H 0.374988 -0.034380 -0.005134 0.000099 0.000004 -0.000001 13 H 0.359095 -0.028852 -0.001546 -0.000105 -0.000007 -0.000007 7 8 9 10 11 12 1 C -0.000086 -0.001100 -0.052334 -0.036610 0.372604 0.374988 2 C -0.002167 -0.028334 0.249636 0.374259 -0.023794 -0.034380 3 C -0.020943 0.345755 -0.005619 -0.046677 0.003574 -0.005134 4 C 0.350943 -0.028060 -0.000743 0.000540 -0.000084 0.000099 5 H -0.019384 -0.003089 -0.000188 0.000078 0.000001 0.000004 6 H -0.010800 0.001881 0.000286 0.000603 -0.000001 -0.000001 7 H 0.424866 0.001874 0.000361 0.000972 0.000001 -0.000001 8 H 0.001874 0.415199 0.001479 0.002743 -0.000049 0.002837 9 Br 0.000361 0.001479 34.728639 -0.038073 -0.000557 -0.000474 10 H 0.000972 0.002743 -0.038073 0.492499 -0.002720 0.003755 11 H 0.000001 -0.000049 -0.000557 -0.002720 0.456719 -0.020344 12 H -0.000001 0.002837 -0.000474 0.003755 -0.020344 0.495347 13 H 0.000094 0.000061 0.004097 -0.001491 -0.021097 -0.024798 13 1 C 0.359095 2 C -0.028852 3 C -0.001546 4 C -0.000105 5 H -0.000007 6 H -0.000007 7 H 0.000094 8 H 0.000061 9 Br 0.004097 10 H -0.001491 11 H -0.021097 12 H -0.024798 13 H 0.513010 Mulliken charges: 1 1 C -0.472974 2 C -0.203166 3 C 0.101962 4 C -0.527011 5 H 0.251482 6 H 0.277628 7 H 0.274269 8 H 0.288804 9 Br 0.113489 10 H 0.250124 11 H 0.235747 12 H 0.208101 13 H 0.201544 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.172418 2 C 0.046958 3 C 0.390766 4 C 0.276369 9 Br 0.113489 APT charges: 1 1 C 0.010969 2 C 0.044302 3 C 0.600240 4 C -0.213185 5 H 0.081301 6 H 0.114521 7 H 0.142673 8 H 0.117101 9 Br -0.061296 10 H 0.011986 11 H 0.076282 12 H 0.037772 13 H 0.037334 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.162358 2 C 0.056287 3 C 0.717341 4 C 0.125310 9 Br -0.061296 Electronic spatial extent (au): = 837.8848 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6296 Y= 0.6585 Z= 0.2628 Tot= 6.6674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8372 YY= -34.6515 ZZ= -38.1638 XY= -2.5017 XZ= 0.9972 YZ= 0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.7137 YY= -3.1007 ZZ= -6.6130 XY= -2.5017 XZ= 0.9972 YZ= 0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.9028 YYY= -5.5664 ZZZ= 2.4914 XYY= -5.1699 XXY= -17.4763 XXZ= 0.4180 XZZ= -3.3998 YZZ= -2.9272 YYZ= -1.5246 XYZ= 1.3624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -449.1946 YYYY= -289.7620 ZZZZ= -73.5280 XXXY= -11.0537 XXXZ= -4.7471 YYYX= 5.4974 YYYZ= -0.5979 ZZZX= 4.0340 ZZZY= 1.5234 XXYY= -130.6565 XXZZ= -98.0849 YYZZ= -64.7033 XXYZ= -2.4622 YYXZ= -0.6585 ZZXY= 2.4611 N-N= 3.161734737731D+02 E-N=-7.114355705491D+03 KE= 2.710874389061D+03 Exact polarizability: 90.062 -0.974 59.242 1.120 0.402 47.190 Approx polarizability: 157.895 11.315 83.786 4.079 0.941 72.574 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 --- 0.0031 0.0090 0.0105 28.3570 52.4062 121.8141 Low frequencies --- 127.4253 200.9706 276.2417 Diagonal vibrational polarizability: 76.7345900 7.7990751 2.2632416 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 -- 103.2479 199.9298 274.2044 Red. masses -- 4.8723 1.2127 2.2305 Frc consts -- 0.0306 0.0286 0.0988 IR Inten -- 22.5727 24.2414 6.3914 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.15 -0.01 0.03 0.00 0.00 0.22 0.07 -0.04 2 6 0.04 -0.19 0.04 -0.01 0.00 -0.02 -0.04 0.02 -0.01 3 6 0.18 -0.01 0.02 -0.08 -0.07 0.02 -0.14 -0.02 0.02 4 6 0.31 0.19 -0.02 0.02 0.06 -0.01 -0.07 0.12 -0.01 5 1 0.38 0.26 -0.04 0.25 0.35 -0.07 -0.18 -0.06 0.00 6 1 0.41 0.14 -0.05 0.00 -0.22 0.45 0.03 0.27 -0.35 7 1 0.23 0.28 -0.02 -0.35 -0.13 -0.40 0.09 0.35 0.26 8 1 0.18 0.00 0.02 -0.31 -0.35 0.10 -0.25 -0.13 0.06 9 35 -0.12 0.02 0.00 0.01 0.00 0.00 0.00 -0.04 0.01 10 1 0.03 -0.22 0.05 0.00 0.02 -0.02 -0.04 -0.01 -0.01 11 1 0.15 -0.14 -0.03 0.03 0.02 0.01 0.28 0.21 -0.01 12 1 0.13 -0.11 -0.01 0.04 0.00 0.00 0.31 0.15 -0.03 13 1 0.15 -0.18 -0.02 0.04 -0.01 -0.01 0.32 -0.12 -0.11 4 5 6 A A A Frequencies -- 297.4263 338.3328 410.4050 Red. masses -- 2.1939 2.5085 2.8340 Frc consts -- 0.1143 0.1692 0.2812 IR Inten -- 9.4501 2.3200 0.1993 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.10 0.02 -0.07 0.01 -0.12 -0.04 0.23 -0.05 2 6 0.01 0.06 0.09 0.06 -0.05 0.19 0.01 0.16 0.05 3 6 0.12 0.15 0.03 0.04 -0.06 0.21 0.04 -0.12 -0.01 4 6 -0.07 -0.03 -0.01 -0.08 0.04 -0.13 0.19 -0.11 -0.01 5 1 0.10 0.11 -0.10 0.04 -0.14 -0.34 0.08 -0.11 0.10 6 1 -0.26 -0.13 0.35 -0.21 0.18 -0.22 0.29 -0.14 -0.07 7 1 -0.26 -0.27 -0.33 -0.21 0.21 -0.10 0.29 -0.09 0.09 8 1 0.36 0.37 -0.04 0.11 -0.25 0.24 -0.09 -0.43 0.07 9 35 -0.03 -0.05 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.00 10 1 -0.01 0.03 0.10 0.17 -0.14 0.22 -0.04 0.18 0.04 11 1 0.16 0.15 0.01 -0.06 -0.21 -0.29 -0.18 0.08 0.03 12 1 0.17 0.19 0.02 -0.17 0.21 -0.18 0.14 0.38 -0.03 13 1 0.18 0.00 -0.03 -0.09 0.03 -0.17 -0.11 0.25 -0.31 7 8 9 A A A Frequencies -- 442.7621 605.6465 704.1870 Red. masses -- 1.0609 3.3749 1.2895 Frc consts -- 0.1225 0.7294 0.3767 IR Inten -- 0.0845 3.0777 7.3084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.01 0.00 0.01 0.00 -0.02 0.00 2 6 0.00 0.03 -0.01 0.38 0.09 -0.17 -0.10 -0.02 0.00 3 6 0.00 -0.01 -0.02 0.04 0.05 0.02 0.07 0.08 0.01 4 6 0.03 -0.01 -0.02 -0.06 0.06 0.01 0.04 0.03 -0.01 5 1 0.02 0.00 0.00 -0.13 -0.17 -0.05 -0.20 -0.30 0.04 6 1 0.04 -0.02 -0.01 -0.31 0.20 0.01 -0.44 0.23 0.11 7 1 0.03 -0.01 -0.01 0.01 -0.08 -0.03 0.32 -0.41 -0.11 8 1 -0.01 -0.05 -0.01 -0.32 -0.25 0.12 -0.29 -0.42 0.15 9 35 -0.01 -0.01 0.01 -0.05 -0.03 0.02 0.01 0.00 0.00 10 1 0.00 0.03 -0.01 0.37 0.05 -0.17 -0.08 0.01 0.00 11 1 0.38 0.17 -0.43 -0.11 -0.14 0.08 0.03 0.05 0.00 12 1 -0.55 -0.01 -0.13 -0.05 -0.29 0.03 0.02 0.01 0.00 13 1 0.18 -0.05 0.53 -0.15 0.32 0.15 0.05 -0.11 -0.02 10 11 12 A A A Frequencies -- 769.2204 873.1610 960.0779 Red. masses -- 2.5428 4.0734 2.7438 Frc consts -- 0.8865 1.8298 1.4901 IR Inten -- 8.3807 99.1116 1.7452 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.03 -0.02 0.07 0.00 -0.01 -0.26 -0.03 2 6 0.13 -0.06 0.23 -0.05 -0.03 -0.03 -0.01 0.29 0.03 3 6 -0.10 0.04 -0.22 0.27 -0.23 -0.17 0.05 0.01 0.00 4 6 -0.04 0.06 -0.01 -0.19 0.17 0.21 -0.03 -0.01 0.01 5 1 -0.32 0.20 0.32 -0.08 0.11 0.07 -0.01 0.09 0.05 6 1 0.06 -0.09 0.12 -0.14 0.25 -0.02 0.18 -0.10 -0.04 7 1 0.32 -0.28 0.02 -0.32 0.14 0.06 -0.06 0.09 0.05 8 1 -0.09 -0.10 -0.20 0.41 -0.50 -0.14 0.08 -0.24 0.06 9 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 -0.03 0.02 0.19 -0.16 0.09 -0.07 -0.02 0.54 0.00 11 1 0.01 -0.40 -0.22 -0.01 0.05 -0.03 0.15 -0.15 -0.16 12 1 -0.10 0.27 -0.05 -0.04 0.11 -0.01 0.09 0.05 -0.06 13 1 -0.06 0.05 -0.11 -0.02 0.07 0.00 0.12 -0.53 -0.21 13 14 15 A A A Frequencies -- 1026.5959 1107.5018 1122.6098 Red. masses -- 1.1734 1.4411 1.5739 Frc consts -- 0.7286 1.0415 1.1687 IR Inten -- 9.8320 0.4965 4.1759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.14 0.03 0.04 0.00 0.00 -0.06 2 6 0.00 0.01 0.00 0.09 -0.09 -0.02 0.02 -0.01 0.10 3 6 0.01 0.01 0.04 0.01 0.02 -0.02 0.06 0.13 -0.08 4 6 -0.06 0.03 -0.07 -0.01 -0.01 0.00 -0.02 -0.09 0.05 5 1 -0.25 0.27 0.24 0.01 0.03 0.00 0.19 0.02 -0.10 6 1 0.27 -0.25 0.08 0.04 -0.03 -0.02 0.15 -0.04 -0.20 7 1 0.28 -0.14 0.07 -0.03 0.05 0.02 -0.34 0.30 0.09 8 1 0.34 -0.28 0.09 -0.12 0.00 -0.01 -0.44 -0.34 0.06 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 -0.25 0.07 0.25 0.08 -0.02 -0.25 -0.25 0.09 11 1 -0.04 0.29 0.19 0.17 0.49 -0.03 -0.05 0.18 0.15 12 1 0.10 -0.32 0.02 0.23 0.37 0.08 0.08 -0.30 0.01 13 1 0.04 -0.01 0.14 0.21 -0.58 -0.15 0.03 0.03 0.17 16 17 18 A A A Frequencies -- 1147.8517 1273.2747 1313.1147 Red. masses -- 1.7224 1.2751 1.2374 Frc consts -- 1.3371 1.2179 1.2571 IR Inten -- 3.0370 3.5044 7.4806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.10 -0.02 -0.01 0.01 -0.02 0.00 0.07 2 6 0.05 0.09 0.10 0.05 0.03 0.00 0.04 0.04 -0.06 3 6 -0.08 -0.11 -0.05 0.08 -0.07 0.06 -0.07 0.05 0.01 4 6 0.08 0.05 0.05 -0.04 0.02 -0.06 0.02 0.00 0.04 5 1 0.02 -0.26 -0.07 -0.14 0.11 0.09 0.06 -0.12 -0.06 6 1 -0.32 0.28 0.06 0.01 -0.14 0.18 0.05 0.07 -0.11 7 1 -0.04 -0.14 -0.18 0.17 0.05 0.12 -0.08 -0.08 -0.10 8 1 0.14 0.33 -0.18 -0.41 0.33 0.01 0.43 -0.30 0.05 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.19 0.12 -0.70 -0.20 -0.10 -0.42 -0.59 -0.05 11 1 -0.04 0.38 0.20 0.03 0.04 -0.02 0.09 -0.10 -0.15 12 1 0.17 -0.36 0.01 0.02 0.08 0.01 0.01 0.20 0.04 13 1 0.10 -0.16 0.16 0.01 -0.06 0.00 0.00 -0.11 -0.12 19 20 21 A A A Frequencies -- 1348.0425 1400.8038 1467.9901 Red. masses -- 1.1004 1.2286 1.0763 Frc consts -- 1.1782 1.4204 1.3666 IR Inten -- 69.7689 6.3741 18.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.02 -0.05 -0.01 0.04 0.00 2 6 0.01 -0.01 0.01 0.06 -0.09 0.01 0.00 0.01 0.00 3 6 0.01 0.00 0.03 -0.05 0.04 0.04 -0.01 -0.01 -0.01 4 6 -0.05 0.04 0.05 0.02 -0.01 0.00 -0.06 -0.02 0.02 5 1 0.08 -0.08 -0.14 -0.01 0.00 0.03 0.55 0.33 -0.35 6 1 0.49 0.01 -0.48 -0.04 0.02 0.01 -0.18 0.09 0.00 7 1 0.04 -0.55 -0.34 -0.02 0.02 0.00 0.45 -0.14 0.28 8 1 -0.17 0.14 0.01 0.34 -0.17 0.06 0.01 -0.03 -0.01 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.10 -0.02 -0.55 0.67 -0.21 -0.02 0.00 0.00 11 1 -0.02 0.02 0.03 -0.05 0.07 0.05 -0.06 -0.17 -0.09 12 1 0.00 -0.01 -0.01 0.09 -0.10 -0.01 0.05 -0.19 0.04 13 1 0.00 0.01 0.02 0.03 0.03 0.13 0.12 -0.18 -0.01 22 23 24 A A A Frequencies -- 1477.2299 1489.5686 1519.6364 Red. masses -- 1.1643 1.0862 1.0418 Frc consts -- 1.4970 1.4200 1.4175 IR Inten -- 17.0481 14.4288 19.7610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.01 0.00 0.01 0.01 -0.04 0.00 0.03 2 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 3 6 0.01 0.00 0.01 0.01 -0.01 0.03 0.00 -0.01 0.00 4 6 0.02 0.02 -0.01 0.04 -0.07 -0.01 0.00 0.00 0.00 5 1 -0.23 -0.19 0.10 -0.09 0.60 0.43 -0.01 -0.01 0.01 6 1 0.11 -0.08 0.04 -0.27 0.36 -0.40 0.01 0.00 0.00 7 1 -0.17 0.07 -0.10 -0.15 -0.08 -0.17 0.00 -0.01 -0.01 8 1 -0.03 0.04 0.00 -0.04 0.04 0.02 -0.02 0.02 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.02 0.00 -0.02 -0.03 -0.01 0.01 0.05 0.01 11 1 -0.16 -0.49 -0.20 -0.01 -0.04 -0.02 0.43 0.08 -0.53 12 1 0.05 -0.46 0.10 -0.02 -0.04 0.01 0.45 -0.33 0.17 13 1 0.30 -0.45 -0.06 0.02 -0.05 -0.04 -0.25 0.31 -0.14 25 26 27 A A A Frequencies -- 1527.0752 2899.9632 2907.5949 Red. masses -- 1.0463 1.0357 1.0308 Frc consts -- 1.4375 5.1318 5.1346 IR Inten -- 12.4329 4.4140 81.4939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 0.00 0.05 0.01 0.00 0.00 0.00 2 6 -0.02 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.02 5 1 -0.01 0.02 0.02 0.02 -0.01 0.03 0.33 -0.19 0.37 6 1 -0.01 0.01 -0.01 -0.02 -0.03 -0.02 -0.28 -0.44 -0.26 7 1 -0.01 0.00 -0.01 0.03 0.03 -0.04 0.31 0.32 -0.42 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 -0.06 0.01 -0.01 0.01 0.06 0.00 0.00 0.02 11 1 -0.13 -0.30 -0.08 0.41 -0.21 0.31 -0.02 0.01 -0.02 12 1 0.53 0.36 0.05 0.13 -0.07 -0.54 -0.01 0.01 0.05 13 1 0.10 0.06 0.67 -0.52 -0.31 0.12 0.04 0.03 -0.01 28 29 30 A A A Frequencies -- 2925.5598 2959.0681 2969.5168 Red. masses -- 1.0884 1.1014 1.1035 Frc consts -- 5.4886 5.6819 5.7329 IR Inten -- 0.5186 2.6716 5.0697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.09 0.01 -0.02 -0.03 0.01 -0.09 2 6 0.01 -0.01 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.01 -0.03 6 1 0.01 0.02 0.01 0.00 0.00 0.00 0.02 0.04 0.03 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.03 -0.04 8 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.17 0.13 0.95 -0.03 0.02 0.13 -0.03 0.03 0.16 11 1 -0.07 0.03 -0.04 -0.32 0.18 -0.27 0.51 -0.27 0.37 12 1 0.03 -0.01 -0.14 -0.08 0.06 0.41 -0.17 0.09 0.67 13 1 0.12 0.07 -0.03 -0.64 -0.39 0.15 -0.01 0.00 -0.02 31 32 33 A A A Frequencies -- 2975.7970 2989.9686 3198.1309 Red. masses -- 1.0983 1.1059 1.0909 Frc consts -- 5.7303 5.8249 6.5739 IR Inten -- 20.9752 29.5250 14.1260 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 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 0.00 0.00 0.00 -0.01 -0.02 -0.08 4 6 -0.05 -0.07 0.02 -0.05 0.01 -0.08 0.00 0.00 0.00 5 1 -0.05 0.01 -0.04 0.53 -0.30 0.58 0.01 -0.01 0.01 6 1 0.31 0.51 0.33 0.19 0.32 0.18 0.00 0.01 0.01 7 1 0.36 0.35 -0.51 -0.18 -0.17 0.21 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.08 0.22 0.97 9 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.02 11 1 -0.04 0.02 -0.03 0.02 -0.01 0.01 0.00 0.00 0.00 12 1 0.01 -0.01 -0.04 0.00 0.00 0.02 0.00 0.00 0.00 13 1 -0.01 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 35 and mass 78.91834 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 Molecular mass: 134.98094 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 417.085241 974.819382 1302.456084 X 0.997812 -0.066070 -0.002462 Y 0.066087 0.997785 0.007614 Z 0.001954 -0.007760 0.999968 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20766 0.08885 0.06650 Rotational constants (GHZ): 4.32703 1.85136 1.38564 Zero-point vibrational energy 281274.9 (Joules/Mol) 67.22632 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 148.55 287.65 394.52 427.93 486.78 (Kelvin) 590.48 637.04 871.39 1013.17 1106.74 1256.28 1381.34 1477.04 1593.45 1615.18 1651.50 1831.96 1889.28 1939.53 2015.44 2112.11 2125.40 2143.15 2186.42 2197.12 4172.40 4183.38 4209.22 4257.43 4272.47 4281.50 4301.89 4601.39 Zero-point correction= 0.107132 (Hartree/Particle) Thermal correction to Energy= 0.113698 Thermal correction to Enthalpy= 0.114643 Thermal correction to Gibbs Free Energy= 0.075913 Sum of electronic and zero-point Energies= -2728.502415 Sum of electronic and thermal Energies= -2728.495849 Sum of electronic and thermal Enthalpies= -2728.494904 Sum of electronic and thermal Free Energies= -2728.533634 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.347 23.119 81.514 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.612 Rotational 0.889 2.981 27.762 Vibrational 69.569 17.157 13.140 Vibration 1 0.605 1.947 3.392 Vibration 2 0.638 1.840 2.134 Vibration 3 0.677 1.721 1.570 Vibration 4 0.691 1.679 1.431 Vibration 5 0.719 1.599 1.220 Vibration 6 0.775 1.448 0.925 Vibration 7 0.802 1.377 0.818 Vibration 8 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.120953D-34 -34.917383 -80.400247 Total V=0 0.228977D+15 14.359793 33.064644 Vib (Bot) 0.753269D-48 -48.123050 -110.807417 Vib (Bot) 1 0.198645D+01 0.298078 0.686349 Vib (Bot) 2 0.997354D+00 -0.001151 -0.002650 Vib (Bot) 3 0.703289D+00 -0.152866 -0.351988 Vib (Bot) 4 0.640331D+00 -0.193595 -0.445770 Vib (Bot) 5 0.549401D+00 -0.260111 -0.598927 Vib (Bot) 6 0.430961D+00 -0.365562 -0.841737 Vib (Bot) 7 0.389578D+00 -0.409405 -0.942690 Vib (Bot) 8 0.245113D+00 -0.610633 -1.406035 Vib (V=0) 0.142602D+02 1.154126 2.657474 Vib (V=0) 1 0.254841D+01 0.406269 0.935470 Vib (V=0) 2 0.161567D+01 0.208352 0.479748 Vib (V=0) 3 0.136291D+01 0.134467 0.309623 Vib (V=0) 4 0.131242D+01 0.118072 0.271872 Vib (V=0) 5 0.124286D+01 0.094422 0.217415 Vib (V=0) 6 0.116010D+01 0.064494 0.148503 Vib (V=0) 7 0.113385D+01 0.054557 0.125623 Vib (V=0) 8 0.105685D+01 0.024013 0.055292 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.616402D+08 7.789864 17.936824 Rotational 0.260497D+06 5.415802 12.470346 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006962898 0.003374241 -0.015146899 2 6 0.027214710 -0.029214722 -0.001119099 3 6 -0.046162892 -0.022717324 0.027689229 4 6 0.011903329 0.032609468 -0.022696484 5 1 -0.012645300 -0.003281991 -0.004325300 6 1 -0.000124992 -0.004370433 -0.008988633 7 1 -0.004683617 0.006396580 0.001293917 8 1 -0.002606309 0.002617424 -0.000712793 9 35 0.013416250 0.002564307 0.006362829 10 1 0.008685339 0.013047326 -0.001009636 11 1 0.010608293 0.000610171 0.008850659 12 1 -0.006735196 -0.009200608 0.005155880 13 1 -0.005832513 0.007565562 0.004646329 ------------------------------------------------------------------- Cartesian Forces: Max 0.046162892 RMS 0.014606874 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 -0.003506( 1) 3 C 2 -0.053418( 2) 1 0.029300( 13) 4 C 3 -0.046608( 3) 2 0.007987( 14) 1 -0.000969( 24) 0 5 H 4 -0.013720( 4) 3 0.000835( 15) 2 -0.001945( 25) 0 6 H 4 -0.007623( 5) 3 -0.003734( 16) 2 0.012305( 26) 0 7 H 4 -0.006079( 6) 3 -0.004359( 17) 2 -0.009555( 27) 0 8 H 3 0.000048( 7) 2 -0.006436( 18) 1 0.003774( 28) 0 9 Br 2 -0.002201( 8) 1 0.028424( 19) 3 -0.044380( 29) 0 10 H 2 -0.015034( 9) 1 0.009522( 20) 3 0.000999( 30) 0 11 H 1 -0.013137( 10) 2 -0.009075( 21) 3 0.000653( 31) 0 12 H 1 -0.012433( 11) 2 -0.001248( 22) 3 -0.002521( 32) 0 13 H 1 -0.010507( 12) 2 -0.002221( 23) 3 0.002275( 33) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.053417714 RMS 0.017597134 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 --- -0.00432 -0.00087 0.00739 0.03801 0.06335 Eigenvalues --- 0.07948 0.10301 0.10481 0.11741 0.12030 Eigenvalues --- 0.13239 0.14658 0.16011 0.16766 0.20781 Eigenvalues --- 0.23541 0.26916 0.27704 0.28680 0.29684 Eigenvalues --- 0.29863 0.30160 0.30534 0.31670 0.31828 Eigenvalues --- 0.32093 0.32913 0.33167 0.33665 0.35861 Eigenvalues --- 0.36526 0.37633 0.39484 Eigenvalue 1 is -4.32D-03 should be greater than 0.000000 Eigenvector: D4 D3 D2 D5 D1 1 0.60156 0.56434 0.43635 -0.23345 -0.17306 A4 A5 D6 A1 D7 1 0.09219 -0.08801 -0.08542 0.07453 -0.06628 Eigenvalue 2 is -8.70D-04 should be greater than 0.000000 Eigenvector: D1 D5 D6 D9 D8 1 0.55548 0.42569 0.31783 -0.27803 -0.24904 D10 D7 D3 A1 D4 1 -0.24295 0.23868 0.21703 -0.19415 0.19026 Quadratic step=2.160D+01 exceeds max=3.000D-01 adjusted using Lamda=-1.947D-01. Angle between NR and scaled steps= 68.28 degrees. Angle between quadratic step and forces= 17.81 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.89573 -0.00351 0.00000 -0.01562 -0.01562 2.88011 B2 2.97012 -0.05342 0.00000 -0.14602 -0.14602 2.82410 B3 2.91775 -0.04661 0.00000 -0.10961 -0.10961 2.80815 B4 2.10440 -0.01372 0.00000 -0.02852 -0.02852 2.07588 B5 2.10380 -0.00762 0.00000 -0.01406 -0.01406 2.08974 B6 2.10377 -0.00608 0.00000 -0.01000 -0.01000 2.09377 B7 2.06399 0.00005 0.00000 -0.00038 -0.00038 2.06361 B8 3.71406 -0.00220 0.00000 -0.00597 -0.00597 3.70809 B9 2.10712 -0.01503 0.00000 -0.02839 -0.02839 2.07874 B10 2.10661 -0.01314 0.00000 -0.02649 -0.02649 2.08012 B11 2.10614 -0.01243 0.00000 -0.02518 -0.02518 2.08096 B12 2.10599 -0.01051 0.00000 -0.02273 -0.02273 2.08327 A1 1.94280 0.02930 0.00000 0.09887 0.09887 2.04167 A2 2.10072 0.00799 0.00000 0.02812 0.02812 2.12884 A3 1.92824 0.00083 0.00000 0.01952 0.01952 1.94776 A4 1.91663 -0.00373 0.00000 0.00183 0.00183 1.91846 A5 1.91495 -0.00436 0.00000 -0.01254 -0.01254 1.90241 A6 2.08779 -0.00644 0.00000 -0.02427 -0.02427 2.06352 A7 1.93590 0.02842 0.00000 0.07861 0.07861 2.01451 A8 1.92716 0.00952 0.00000 0.01371 0.01371 1.94087 A9 1.94866 -0.00908 0.00000 -0.02038 -0.02038 1.92828 A10 1.95026 -0.00125 0.00000 0.00061 0.00061 1.95086 A11 1.92635 -0.00222 0.00000 -0.01286 -0.01286 1.91349 D1 -2.37283 -0.00097 0.00000 -0.01547 -0.01547 -2.38830 D2 -3.06603 -0.00195 0.00000 -0.00138 -0.00138 -3.06741 D3 -0.97173 0.01230 0.00000 0.03263 0.03263 -0.93909 D4 1.12203 -0.00955 0.00000 -0.02621 -0.02621 1.09581 D5 0.75292 0.00377 0.00000 0.01254 0.01254 0.76546 D6 2.11781 -0.04438 0.00000 -0.16704 -0.16704 1.95077 D7 -2.12584 0.00100 0.00000 -0.06144 -0.06144 -2.18728 D8 3.11551 0.00065 0.00000 0.00567 0.00567 3.12117 D9 -1.05216 -0.00252 0.00000 0.00147 0.00147 -1.05069 D10 1.03494 0.00227 0.00000 0.01200 0.01200 1.04694 Item Value Threshold Converged? Maximum Force 0.053418 0.000450 NO RMS Force 0.017597 0.000300 NO Maximum Displacement 0.167037 0.001800 NO RMS Displacement 0.052233 0.001200 NO Predicted change in Energy=-2.321457D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-31G(d)\C4H8Br1(1+)\BESSELMAN\27-Aug -2019\1\\#N B3LYP/6-31G(d) FREQ Geom=Connectivity\\C4H8Br(+1)\\1,1\C\C ,1,B1\C,2,B2,1,A1\C,3,B3,2,A2,1,D1,0\H,4,B4,3,A3,2,D2,0\H,4,B5,3,A4,2, D3,0\H,4,B6,3,A5,2,D4,0\H,3,B7,2,A6,1,D5,0\Br,2,B8,1,A7,3,D6,0\H,2,B9, 1,A8,3,D7,0\H,1,B10,2,A9,3,D8,0\H,1,B11,2,A10,3,D9,0\H,1,B12,2,A11,3,D 10,0\\B1=1.53235331\B2=1.5717194\B3=1.54400895\B4=1.11359893\B5=1.1132 8447\B6=1.11326695\B7=1.09221718\B8=1.96539677\B9=1.1150418\B10=1.1147 7186\B11=1.11451889\B12=1.11444422\A1=111.3143488\A2=120.3625313\A3=11 0.4798078\A4=109.8147807\A5=109.7188213\A6=119.6214099\A7=110.9189339\ A8=110.418001\A9=111.6497593\A10=111.7415969\A11=110.371751\D1=-135.95 312\D2=-175.6703431\D3=-55.67582571\D4=64.28737969\D5=43.1390969\D6=12 1.3416952\D7=-121.8016926\D8=178.5053515\D9=-60.28425489\D10=59.297412 24\\Version=EM64L-G09RevD.01\State=1-A\HF=-2728.6095469\RMSD=8.237e-09 \RMSF=1.461e-02\ZeroPoint=0.107132\Thermal=0.1136984\Dipole=2.0177912, -1.6747148,0.0688507\DipoleDeriv=-0.0167759,-0.0105286,-0.1754334,0.00 52496,0.0223925,-0.1025157,-0.0042709,-0.0079948,0.0272918,-0.0905311, 0.0136744,-0.1158832,0.1890033,0.0928007,0.2484407,0.0349132,0.0668819 ,0.1306361,0.7244424,-0.3147857,0.258835,-0.3934811,0.5628837,-0.35020 7,0.3085367,-0.393305,0.5133929,0.0969502,-0.1050065,0.1312274,0.25845 36,-0.426922,0.3497568,-0.1751378,0.288515,-0.3095834,0.0533955,-0.025 2925,-0.0261192,-0.0300654,0.1040291,0.0221894,-0.0402618,0.050564,0.0 864792,-0.0381067,0.1455986,-0.0711318,0.0213443,0.1591366,-0.0445457, 0.0139892,-0.0147534,0.2225334,0.0836454,0.0256621,-0.1105096,-0.10252 04,0.2512645,-0.0920327,-0.0455879,-0.0264022,0.0931076,0.1480039,0.00 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37043,0.00898863,0.00468362,-0.00639658,-0.00129392,0.00260631,-0.0026 1742,0.00071279,-0.01341625,-0.00256431,-0.00636283,-0.00868534,-0.013 04733,0.00100964,-0.01060829,-0.00061017,-0.00885066,0.00673520,0.0092 0061,-0.00515588,0.00583251,-0.00756556,-0.00464633\\\@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 2 minutes 29.5 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Aug 27 19:36:06 2019.