Entering Link 1 = C:\G09W\l1.exe PID= 1724. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Dec-2012 ****************************************** %chk=H:\New folder\part 2\vibs\NCH34_FREQ.chk ------------------------------------------ # freq rb3lyp/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=-5,116=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; ------------------ N(CH3)4+ frequency ------------------ Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.10535 0.56296 0.86006 H 1.33646 -0.15154 1.65037 H 1.98526 0.7304 0.23861 H 0.76978 1.50496 1.29423 C 0.45108 -1.30599 -0.60777 H 0.6867 -2.00563 0.1944 H -0.35349 -1.70367 -1.22663 H 1.33648 -1.1246 -1.21746 C -0.33004 0.9796 -1.09989 H -1.12777 0.56334 -1.71541 H -0.65554 1.91806 -0.6506 H 0.56174 1.14438 -1.70486 C -1.22641 -0.23658 0.84758 H -1.54423 0.712 1.28073 H -2.01776 -0.64345 0.21772 H -0.97768 -0.94416 1.63876 N 0.00002 0. 0.00004 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 1.105354 0.562958 0.860058 2 1 0 1.336455 -0.151539 1.650374 3 1 0 1.985256 0.730400 0.238611 4 1 0 0.769782 1.504957 1.294232 5 6 0 0.451083 -1.305987 -0.607773 6 1 0 0.686702 -2.005634 0.194397 7 1 0 -0.353487 -1.703666 -1.226626 8 1 0 1.336484 -1.124596 -1.217461 9 6 0 -0.330041 0.979597 -1.099887 10 1 0 -1.127769 0.563341 -1.715407 11 1 0 -0.655541 1.918064 -0.650595 12 1 0 0.561742 1.144378 -1.704856 13 6 0 -1.226412 -0.236581 0.847576 14 1 0 -1.544230 0.712004 1.280734 15 1 0 -2.017765 -0.643448 0.217723 16 1 0 -0.977679 -0.944160 1.638755 17 7 0 0.000021 -0.000004 0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090189 0.000000 3 H 1.090165 1.786570 0.000000 4 H 1.090173 1.786599 1.786519 0.000000 5 C 2.464864 2.686236 2.686433 3.408900 0.000000 6 H 2.686269 2.445346 3.028874 3.679781 1.090183 7 H 3.408820 3.679963 3.679853 4.232224 1.090165 8 H 2.686512 3.028418 2.445825 3.680258 1.090210 9 C 2.464819 3.408902 2.685940 2.686526 2.465000 10 H 3.408791 4.232249 3.679269 3.680390 2.685892 11 H 2.686845 3.680457 3.029033 2.446335 3.408952 12 H 2.685581 3.679287 2.444347 3.027842 2.687029 13 C 2.465066 2.687007 3.408915 2.686493 2.464885 14 H 2.686909 3.029965 3.680167 2.446141 3.408815 15 H 3.409088 3.680388 4.232266 3.680344 2.686189 16 H 2.686410 2.446140 3.680155 3.028282 2.686851 17 N 1.509410 2.128995 2.128747 2.128937 1.509465 6 7 8 9 10 6 H 0.000000 7 H 1.786752 0.000000 8 H 1.786557 1.786451 0.000000 9 C 3.408892 2.686357 2.686775 0.000000 10 H 3.679577 2.444942 3.028139 1.090185 0.000000 11 H 4.232143 3.679671 3.680663 1.090199 1.786644 12 H 3.680401 3.029472 2.446635 1.090145 1.786662 13 C 2.686298 2.686382 3.409015 2.464788 2.686724 14 H 3.680046 3.679699 4.232327 2.685743 3.028597 15 H 3.028240 2.445409 3.679979 2.686779 2.446513 16 H 2.446030 3.029335 3.680472 3.408876 3.680420 17 N 2.128816 2.128883 2.129119 1.509436 2.128856 11 12 13 14 15 11 H 0.000000 12 H 1.786571 0.000000 13 C 2.685685 3.408732 0.000000 14 H 2.444255 3.679105 1.090159 0.000000 15 H 3.028362 3.680555 1.090181 1.786471 0.000000 16 H 3.679296 4.232203 1.090184 1.786628 1.786488 17 N 2.128866 2.128805 1.509445 2.128813 2.129053 16 17 16 H 0.000000 17 N 2.129017 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] 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 1.105929 -0.562998 -0.859293 2 1 0 1.337498 0.151424 -1.649539 3 1 0 1.985443 -0.730330 -0.237267 4 1 0 0.770679 -1.505061 -1.293578 5 6 0 0.450633 1.306075 0.607918 6 1 0 0.686728 2.005646 -0.194178 7 1 0 -0.354351 1.703782 1.226215 8 1 0 1.335654 1.124793 1.218189 9 6 0 -0.330694 -0.979493 1.099783 10 1 0 -1.128834 -0.563209 1.714750 11 1 0 -0.655862 -1.918025 0.650386 12 1 0 0.560712 -1.144165 1.705338 13 6 0 -1.225884 0.236429 -0.848382 14 1 0 -1.543380 -0.712219 -1.281639 15 1 0 -2.017657 0.643326 -0.219078 16 1 0 -0.976681 0.943934 -1.639480 17 7 0 0.000021 0.000004 -0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177357 4.6175446 4.6169499 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0891544624 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) The electronic state of the initial guess is 1-A. 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) = -214.181291939 A.U. after 12 cycles Convg = 0.3588D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 135 NBasis= 135 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 135 NOA= 21 NOB= 21 NVA= 114 NVB= 114 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 4.43D-15 1.85D-09 XBig12= 2.57D+01 1.89D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.43D-15 1.85D-09 XBig12= 7.43D-01 1.85D-01. 51 vectors produced by pass 2 Test12= 4.43D-15 1.85D-09 XBig12= 2.64D-03 9.71D-03. 51 vectors produced by pass 3 Test12= 4.43D-15 1.85D-09 XBig12= 2.53D-06 2.93D-04. 51 vectors produced by pass 4 Test12= 4.43D-15 1.85D-09 XBig12= 1.23D-09 6.36D-06. 7 vectors produced by pass 5 Test12= 4.43D-15 1.85D-09 XBig12= 5.42D-13 1.32D-07. 3 vectors produced by pass 6 Test12= 4.43D-15 1.85D-09 XBig12= 2.31D-16 2.86D-09. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 47.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19645 -0.92557 -0.92556 -0.92553 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69895 -0.62249 -0.62246 Alpha occ. eigenvalues -- -0.58036 -0.58035 -0.58034 -0.57935 -0.57933 Alpha occ. eigenvalues -- -0.57933 Alpha virt. eigenvalues -- -0.13303 -0.06863 -0.06664 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02632 -0.02631 -0.02630 -0.01164 -0.01161 Alpha virt. eigenvalues -- -0.00428 -0.00427 -0.00426 0.03885 0.03887 Alpha virt. eigenvalues -- 0.03888 0.29162 0.29165 0.29166 0.29678 Alpha virt. eigenvalues -- 0.29679 0.37130 0.44840 0.44841 0.44843 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54826 0.62476 0.62478 Alpha virt. eigenvalues -- 0.62481 0.67847 0.67852 0.67857 0.67965 Alpha virt. eigenvalues -- 0.72999 0.73115 0.73117 0.73118 0.73824 Alpha virt. eigenvalues -- 0.73826 0.77914 0.77914 0.77917 1.03588 Alpha virt. eigenvalues -- 1.03590 1.27488 1.27492 1.27507 1.30286 Alpha virt. eigenvalues -- 1.30286 1.30287 1.58819 1.61877 1.61880 Alpha virt. eigenvalues -- 1.61882 1.63902 1.63908 1.69273 1.69278 Alpha virt. eigenvalues -- 1.69280 1.82220 1.82225 1.82225 1.83658 Alpha virt. eigenvalues -- 1.86849 1.86854 1.86855 1.90599 1.91313 Alpha virt. eigenvalues -- 1.91315 1.91319 1.92355 1.92362 2.10496 Alpha virt. eigenvalues -- 2.10497 2.10498 2.21817 2.21824 2.21827 Alpha virt. eigenvalues -- 2.40720 2.40725 2.44136 2.44138 2.44145 Alpha virt. eigenvalues -- 2.47230 2.47828 2.47834 2.47842 2.66399 Alpha virt. eigenvalues -- 2.66406 2.66409 2.71262 2.71265 2.75269 Alpha virt. eigenvalues -- 2.75272 2.75274 2.95981 3.03756 3.03758 Alpha virt. eigenvalues -- 3.03763 3.20517 3.20520 3.20525 3.23321 Alpha virt. eigenvalues -- 3.23325 3.23326 3.32443 3.32448 3.96319 Alpha virt. eigenvalues -- 4.31129 4.33167 4.33175 4.33177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928665 0.390120 0.390122 0.390120 -0.045916 -0.002992 2 H 0.390120 0.499896 -0.023038 -0.023034 -0.002990 0.003158 3 H 0.390122 -0.023038 0.499918 -0.023035 -0.002991 -0.000389 4 H 0.390120 -0.023034 -0.023035 0.499890 0.003862 0.000010 5 C -0.045916 -0.002990 -0.002991 0.003862 4.928816 0.390123 6 H -0.002992 0.003158 -0.000389 0.000010 0.390123 0.499853 7 H 0.003862 0.000011 0.000010 -0.000192 0.390114 -0.023011 8 H -0.002987 -0.000390 0.003153 0.000011 0.390112 -0.023036 9 C -0.045896 0.003861 -0.003000 -0.002984 -0.045912 0.003862 10 H 0.003863 -0.000192 0.000011 0.000010 -0.002994 0.000011 11 H -0.002989 0.000010 -0.000389 0.003151 0.003863 -0.000192 12 H -0.002994 0.000011 0.003163 -0.000390 -0.002986 0.000010 13 C -0.045907 -0.002988 0.003863 -0.002985 -0.045929 -0.002986 14 H -0.002991 -0.000387 0.000010 0.003155 0.003863 0.000011 15 H 0.003861 0.000010 -0.000192 0.000010 -0.002991 -0.000390 16 H -0.002987 0.003154 0.000011 -0.000390 -0.002986 0.003154 17 N 0.240650 -0.028842 -0.028851 -0.028843 0.240677 -0.028853 7 8 9 10 11 12 1 C 0.003862 -0.002987 -0.045896 0.003863 -0.002989 -0.002994 2 H 0.000011 -0.000390 0.003861 -0.000192 0.000010 0.000011 3 H 0.000010 0.003153 -0.003000 0.000011 -0.000389 0.003163 4 H -0.000192 0.000011 -0.002984 0.000010 0.003151 -0.000390 5 C 0.390114 0.390112 -0.045912 -0.002994 0.003863 -0.002986 6 H -0.023011 -0.023036 0.003862 0.000011 -0.000192 0.000010 7 H 0.499885 -0.023047 -0.002993 0.003162 0.000010 -0.000388 8 H -0.023047 0.499869 -0.002982 -0.000390 0.000010 0.003151 9 C -0.002993 -0.002982 4.928623 0.390129 0.390113 0.390121 10 H 0.003162 -0.000390 0.390129 0.499885 -0.023029 -0.023026 11 H 0.000010 0.000010 0.390113 -0.023029 0.499926 -0.023045 12 H -0.000388 0.003151 0.390121 -0.023026 -0.023045 0.499920 13 C -0.002993 0.003861 -0.045923 -0.002986 -0.002998 0.003864 14 H 0.000011 -0.000192 -0.002997 -0.000389 0.003164 0.000011 15 H 0.003157 0.000011 -0.002985 0.003151 -0.000390 0.000010 16 H -0.000388 0.000010 0.003862 0.000010 0.000011 -0.000192 17 N -0.028839 -0.028832 0.240669 -0.028840 -0.028846 -0.028855 13 14 15 16 17 1 C -0.045907 -0.002991 0.003861 -0.002987 0.240650 2 H -0.002988 -0.000387 0.000010 0.003154 -0.028842 3 H 0.003863 0.000010 -0.000192 0.000011 -0.028851 4 H -0.002985 0.003155 0.000010 -0.000390 -0.028843 5 C -0.045929 0.003863 -0.002991 -0.002986 0.240677 6 H -0.002986 0.000011 -0.000390 0.003154 -0.028853 7 H -0.002993 0.000011 0.003157 -0.000388 -0.028839 8 H 0.003861 -0.000192 0.000011 0.000010 -0.028832 9 C -0.045923 -0.002997 -0.002985 0.003862 0.240669 10 H -0.002986 -0.000389 0.003151 0.000010 -0.028840 11 H -0.002998 0.003164 -0.000390 0.000011 -0.028846 12 H 0.003864 0.000011 0.000010 -0.000192 -0.028855 13 C 4.928752 0.390111 0.390118 0.390121 0.240707 14 H 0.390111 0.499905 -0.023042 -0.023020 -0.028846 15 H 0.390118 -0.023042 0.499876 -0.023041 -0.028830 16 H 0.390121 -0.023020 -0.023041 0.499857 -0.028834 17 N 0.240707 -0.028846 -0.028830 -0.028834 6.780429 Mulliken atomic charges: 1 1 C -0.195603 2 H 0.181629 3 H 0.181625 4 H 0.181633 5 C -0.195733 6 H 0.181658 7 H 0.181629 8 H 0.181669 9 C -0.195569 10 H 0.181615 11 H 0.181619 12 H 0.181616 13 C -0.195699 14 H 0.181627 15 H 0.181658 16 H 0.181649 17 N -0.397021 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349283 5 C 0.349222 9 C 0.349281 13 C 0.349234 17 N -0.397021 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.190765 2 H 0.049984 3 H 0.049920 4 H 0.049953 5 C 0.190854 6 H 0.049996 7 H 0.049963 8 H 0.050007 9 C 0.190726 10 H 0.050016 11 H 0.049907 12 H 0.049923 13 C 0.190782 14 H 0.049904 15 H 0.049966 16 H 0.050020 17 N -0.362687 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.340622 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.340820 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.340573 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.340672 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 N -0.362687 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 447.1214 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0002 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8367 YY= -25.8381 ZZ= -25.8391 XY= 0.0001 XZ= 0.0000 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0013 YY= -0.0001 ZZ= -0.0011 XY= 0.0001 XZ= 0.0000 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1624 YYY= 0.4171 ZZZ= 0.1152 XYY= 0.2726 XXY= -0.0655 XXZ= -0.7764 XZZ= -0.1109 YZZ= -0.3486 YYZ= 0.6600 XYZ= 0.5551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.9014 YYYY= -174.3724 ZZZZ= -179.5878 XXXY= -4.3225 XXXZ= 1.7344 YYYX= 4.5706 YYYZ= 1.9214 ZZZX= -1.2184 ZZZY= -3.3018 XXYY= -59.7204 XXZZ= -54.4594 YYZZ= -54.9824 XXYZ= 1.3830 YYXZ= -0.5145 ZZXY= -0.2481 N-N= 2.130891544624D+02 E-N=-9.116387397807D+02 KE= 2.120117563845D+02 Exact polarizability: 47.616 0.001 47.615 0.000 0.000 47.614 Approx polarizability: 63.541 0.001 63.540 0.000 0.000 63.539 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 --- -0.0011 -0.0010 -0.0009 14.0798 19.0341 24.8016 Low frequencies --- 193.8515 289.8842 295.0678 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 -- 193.8200 289.8667 295.0423 Red. masses -- 1.0079 1.0334 1.0334 Frc consts -- 0.0223 0.0512 0.0530 IR Inten -- 0.0002 0.0001 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 -0.02 0.02 2 1 0.19 0.12 0.16 -0.07 -0.06 -0.06 0.20 0.09 0.17 3 1 -0.09 -0.25 0.05 0.01 0.04 -0.04 -0.09 -0.26 0.08 4 1 -0.10 0.14 -0.22 -0.01 -0.06 0.06 -0.09 0.11 -0.18 5 6 0.00 0.00 0.00 0.03 -0.01 -0.01 -0.01 0.01 -0.02 6 1 -0.26 0.09 0.00 0.04 -0.02 -0.01 -0.32 0.11 -0.03 7 1 0.10 -0.14 0.22 0.03 0.02 -0.01 0.11 -0.14 0.24 8 1 0.16 0.04 -0.22 0.02 -0.02 -0.01 0.19 0.08 -0.28 9 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.02 10 1 -0.21 -0.13 -0.18 -0.30 -0.17 -0.25 0.14 0.13 0.14 11 1 0.29 -0.10 0.00 0.40 -0.13 0.02 -0.22 0.08 0.03 12 1 -0.08 0.23 0.18 -0.12 0.34 0.27 0.05 -0.14 -0.11 13 6 0.00 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 -0.02 14 1 -0.17 -0.05 0.24 0.20 0.08 -0.29 0.21 0.04 -0.27 15 1 0.10 0.27 -0.06 -0.11 -0.32 0.09 -0.11 -0.32 0.03 16 1 0.08 -0.22 -0.18 -0.09 0.30 0.23 -0.07 0.23 0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 300.8599 360.0035 361.7891 Red. masses -- 1.0331 2.3422 2.3452 Frc consts -- 0.0551 0.1788 0.1809 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.03 0.16 -0.07 0.11 0.03 0.13 2 1 0.27 0.20 0.24 -0.09 0.28 0.01 0.20 0.03 0.15 3 1 -0.14 -0.39 0.06 0.07 0.20 -0.12 0.02 0.10 0.27 4 1 -0.17 0.22 -0.35 0.13 0.17 -0.17 0.25 0.00 0.10 5 6 0.00 0.01 -0.02 0.15 -0.07 0.04 0.06 0.05 -0.16 6 1 0.35 -0.12 -0.03 0.22 -0.06 0.06 0.03 -0.08 -0.28 7 1 -0.14 0.20 -0.32 0.25 0.01 0.11 0.12 0.18 -0.16 8 1 -0.22 -0.04 0.29 0.16 -0.24 -0.03 0.11 0.11 -0.20 9 6 0.03 0.00 0.01 -0.15 0.08 0.03 -0.08 -0.10 -0.11 10 1 0.02 -0.01 0.01 -0.16 0.23 -0.08 -0.13 -0.18 -0.13 11 1 0.05 -0.01 0.03 -0.23 0.09 0.07 -0.06 -0.03 -0.28 12 1 0.03 0.04 0.01 -0.23 0.02 0.13 -0.14 -0.21 -0.06 13 6 -0.01 -0.02 0.02 -0.03 -0.17 0.00 -0.10 0.02 0.14 14 1 0.02 -0.02 -0.02 0.10 -0.26 0.09 -0.16 0.04 0.15 15 1 -0.03 -0.08 0.04 -0.08 -0.23 -0.02 0.00 -0.02 0.30 16 1 -0.05 0.02 0.04 -0.15 -0.21 -0.07 -0.24 0.07 0.14 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 453.7472 455.7366 457.6317 Red. masses -- 2.3591 2.3653 2.3688 Frc consts -- 0.2862 0.2894 0.2923 IR Inten -- 0.2436 0.2478 0.2630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.05 0.08 -0.02 0.10 0.13 0.12 -0.09 0.03 2 1 -0.01 -0.20 -0.02 0.03 0.13 0.18 0.30 -0.20 -0.01 3 1 -0.14 -0.14 0.08 -0.10 0.21 0.26 -0.01 -0.05 0.22 4 1 -0.29 -0.05 0.21 0.18 0.05 0.06 0.15 -0.14 0.11 5 6 0.11 0.12 0.09 0.08 -0.11 -0.05 -0.02 -0.08 0.10 6 1 0.16 0.13 0.11 0.17 -0.16 -0.06 0.05 0.12 0.30 7 1 0.17 0.17 0.14 0.24 0.07 0.04 -0.06 -0.23 0.15 8 1 0.11 -0.02 0.05 0.11 -0.30 -0.14 -0.08 -0.24 0.14 9 6 0.05 -0.03 -0.13 0.11 -0.03 0.07 0.05 0.16 -0.08 10 1 0.02 -0.25 -0.03 0.17 -0.13 0.21 0.09 0.23 -0.09 11 1 0.13 0.04 -0.33 0.19 -0.11 0.17 0.03 0.10 0.06 12 1 0.07 -0.11 -0.19 0.26 0.14 -0.10 0.07 0.23 -0.09 13 6 -0.02 -0.12 -0.06 -0.09 0.06 -0.14 -0.15 0.00 0.03 14 1 0.21 -0.25 0.07 -0.09 0.09 -0.20 -0.19 -0.02 0.10 15 1 -0.15 -0.19 -0.17 -0.14 0.11 -0.23 -0.04 -0.07 0.21 16 1 -0.10 -0.20 -0.16 0.08 0.06 -0.09 -0.36 0.03 -0.01 17 7 -0.02 0.14 0.03 -0.15 -0.02 -0.01 0.01 0.03 -0.14 10 11 12 A A A Frequencies -- 735.6975 939.4848 940.3178 Red. masses -- 4.0057 2.6821 2.6831 Frc consts -- 1.2774 1.3948 1.3978 IR Inten -- 0.0001 21.8236 21.7412 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.10 -0.15 -0.14 0.02 0.09 0.09 -0.09 -0.11 2 1 0.18 -0.09 -0.14 -0.20 0.17 0.21 0.09 0.05 0.01 3 1 0.18 -0.09 -0.13 -0.11 0.15 0.08 -0.03 0.10 0.10 4 1 0.18 -0.10 -0.14 0.17 0.00 -0.11 0.32 -0.14 -0.20 5 6 0.08 0.23 0.11 0.09 0.18 0.09 -0.02 0.10 0.06 6 1 0.07 0.22 0.09 -0.01 0.15 0.04 0.10 -0.05 -0.04 7 1 0.07 0.21 0.10 -0.06 0.00 0.00 0.18 0.35 0.17 8 1 0.08 0.21 0.10 0.07 0.26 0.14 0.03 -0.18 -0.11 9 6 -0.06 -0.17 0.19 0.03 0.00 -0.09 -0.04 0.06 -0.08 10 1 -0.06 -0.15 0.18 0.09 0.31 -0.22 0.06 -0.12 0.17 11 1 -0.06 -0.17 0.17 -0.10 -0.13 0.27 0.09 -0.06 0.08 12 1 -0.05 -0.16 0.18 -0.02 0.13 0.02 0.15 0.27 -0.31 13 6 -0.21 0.04 -0.15 -0.01 -0.05 -0.03 0.12 -0.05 0.13 14 1 -0.20 0.03 -0.14 -0.34 0.13 -0.19 0.07 0.04 -0.03 15 1 -0.20 0.04 -0.13 0.22 0.06 0.18 -0.01 0.05 -0.09 16 1 -0.19 0.04 -0.14 0.07 0.08 0.12 0.33 -0.06 0.19 17 7 0.00 0.00 0.00 0.04 -0.22 -0.09 -0.23 -0.04 0.01 13 14 15 A A A Frequencies -- 941.4198 1076.2426 1077.2778 Red. masses -- 2.6841 1.1934 1.1939 Frc consts -- 1.4016 0.8145 0.8163 IR Inten -- 21.6030 0.0023 0.0020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 0.00 0.02 0.07 -0.02 -0.04 0.01 -0.06 2 1 0.26 -0.14 -0.09 0.23 -0.24 -0.24 0.27 -0.05 -0.02 3 1 -0.27 0.09 0.27 -0.06 -0.17 0.04 -0.27 0.15 0.30 4 1 0.00 -0.03 0.13 -0.28 0.05 0.28 0.22 -0.13 0.02 5 6 0.00 0.05 -0.04 -0.06 0.01 0.03 0.05 -0.03 0.02 6 1 0.14 0.32 0.23 0.07 -0.20 -0.11 -0.16 -0.07 -0.07 7 1 -0.01 -0.15 0.06 0.17 0.33 0.12 -0.13 -0.11 -0.16 8 1 -0.09 -0.26 -0.01 0.05 -0.15 -0.17 0.05 0.31 0.12 9 6 -0.07 -0.15 0.14 0.05 -0.04 -0.02 0.02 -0.03 -0.02 10 1 -0.01 -0.04 0.14 0.04 0.30 -0.26 0.03 0.17 -0.15 11 1 -0.04 -0.21 0.23 -0.17 -0.06 0.17 -0.09 -0.05 0.11 12 1 0.05 0.05 0.02 -0.11 -0.02 0.21 -0.06 0.01 0.11 13 6 0.16 -0.01 0.06 -0.01 -0.04 0.01 -0.03 0.05 0.06 14 1 0.08 -0.03 0.16 -0.12 0.07 -0.14 0.34 -0.08 0.08 15 1 0.24 -0.10 0.22 0.02 0.09 -0.03 -0.33 -0.01 -0.28 16 1 -0.20 0.01 -0.05 0.17 0.02 0.12 0.13 -0.14 -0.06 17 7 -0.03 0.09 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1078.5092 1183.3016 1184.9405 Red. masses -- 1.1942 1.3058 1.3045 Frc consts -- 0.8184 1.0773 1.0792 IR Inten -- 0.0016 0.0006 0.0005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 -0.01 -0.07 0.03 0.05 0.02 0.06 2 1 0.06 0.02 0.04 -0.23 0.18 0.20 -0.18 -0.02 -0.04 3 1 -0.09 0.08 0.10 0.11 0.11 -0.09 0.22 -0.16 -0.22 4 1 0.13 -0.05 -0.05 0.17 -0.02 -0.23 -0.24 0.13 0.05 5 6 0.00 0.03 -0.06 -0.07 0.03 -0.02 0.03 0.02 -0.07 6 1 0.13 0.30 0.21 0.17 0.03 0.05 0.06 0.31 0.18 7 1 -0.01 -0.19 0.07 0.14 0.17 0.18 -0.06 -0.28 0.00 8 1 -0.12 -0.25 0.02 -0.05 -0.31 -0.16 -0.11 -0.11 0.09 9 6 0.06 0.03 0.05 0.07 -0.04 -0.01 -0.04 -0.05 -0.05 10 1 -0.13 -0.07 -0.12 0.02 0.24 -0.27 0.12 0.14 0.02 11 1 -0.02 0.24 -0.32 -0.16 0.00 0.08 -0.03 -0.21 0.28 12 1 -0.12 -0.33 0.22 -0.11 -0.09 0.25 0.05 0.26 -0.11 13 6 -0.03 -0.05 0.03 0.02 0.08 0.00 -0.05 0.01 0.07 14 1 -0.12 0.10 -0.23 0.26 -0.10 0.22 0.17 0.00 -0.07 15 1 -0.06 0.16 -0.14 -0.12 -0.13 -0.03 -0.26 0.08 -0.24 16 1 0.35 0.00 0.20 -0.20 -0.06 -0.20 0.26 -0.11 0.06 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1305.6209 1305.6536 1307.3037 Red. masses -- 2.0704 2.0729 2.0708 Frc consts -- 2.0794 2.0820 2.0852 IR Inten -- 1.0921 1.1181 1.1114 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 0.04 -0.02 0.09 -0.03 -0.02 -0.01 0.08 2 1 -0.17 -0.12 -0.18 0.25 -0.17 -0.19 -0.16 0.00 0.04 3 1 0.15 -0.25 -0.13 -0.17 -0.16 0.11 0.16 -0.01 -0.17 4 1 -0.31 0.16 0.10 -0.04 -0.04 0.26 -0.03 0.09 -0.13 5 6 0.08 0.02 0.02 -0.04 0.08 -0.03 -0.05 0.00 0.09 6 1 -0.20 0.04 -0.04 0.22 0.09 0.06 0.01 -0.32 -0.16 7 1 -0.15 -0.15 -0.17 0.09 -0.03 0.21 0.03 0.32 -0.02 8 1 0.02 0.15 0.16 -0.09 -0.30 -0.08 0.17 0.06 -0.20 9 6 0.09 0.04 0.04 -0.04 0.08 0.00 -0.04 0.03 0.08 10 1 -0.17 -0.07 -0.22 -0.05 -0.23 0.20 -0.11 -0.17 0.10 11 1 -0.13 0.22 -0.19 0.20 0.03 -0.08 0.15 0.10 -0.20 12 1 -0.09 -0.29 0.21 0.06 -0.08 -0.19 0.09 -0.12 -0.15 13 6 0.07 0.05 0.02 -0.02 0.10 -0.01 -0.05 0.01 0.10 14 1 0.07 -0.02 0.15 0.25 -0.10 0.21 0.24 0.03 -0.17 15 1 -0.06 -0.16 0.00 -0.16 -0.19 0.00 -0.26 0.11 -0.24 16 1 -0.18 -0.05 -0.15 -0.09 -0.11 -0.22 0.26 -0.19 0.01 17 7 -0.19 -0.09 -0.07 0.08 -0.21 0.05 0.09 -0.02 -0.21 22 23 24 A A A Frequencies -- 1453.5027 1454.3227 1455.8152 Red. masses -- 1.1444 1.1440 1.1444 Frc consts -- 1.4245 1.4256 1.4290 IR Inten -- 5.3743 5.3191 5.6337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.05 0.00 0.00 0.00 0.00 0.00 -0.01 2 1 0.34 -0.32 -0.16 -0.01 0.00 -0.01 0.00 0.04 0.03 3 1 0.23 -0.16 -0.40 -0.02 -0.02 0.03 -0.02 0.02 0.03 4 1 0.44 -0.03 -0.23 -0.01 -0.01 0.03 -0.01 -0.02 0.03 5 6 0.02 0.03 0.01 -0.02 -0.04 -0.03 0.02 0.06 0.02 6 1 -0.06 -0.10 -0.12 0.08 0.20 0.21 -0.06 -0.23 -0.24 7 1 -0.12 -0.15 -0.05 0.18 0.21 0.08 -0.21 -0.27 -0.07 8 1 -0.01 -0.18 -0.02 -0.01 0.28 0.07 0.00 -0.36 -0.09 9 6 0.00 -0.02 0.02 -0.02 -0.05 0.06 -0.01 -0.01 0.00 10 1 0.00 0.16 -0.11 -0.03 0.37 -0.26 0.01 0.06 -0.02 11 1 0.00 0.07 -0.16 0.06 0.17 -0.43 0.02 0.01 -0.05 12 1 0.09 0.13 -0.08 0.26 0.28 -0.27 0.03 0.06 -0.04 13 6 -0.02 0.00 -0.02 0.03 0.00 0.01 0.07 -0.01 0.04 14 1 0.07 -0.07 0.08 -0.12 0.08 -0.06 -0.34 0.23 -0.21 15 1 0.08 -0.01 0.11 -0.10 -0.02 -0.13 -0.25 0.01 -0.36 16 1 0.11 0.03 0.05 -0.17 -0.02 -0.06 -0.42 -0.04 -0.14 17 7 -0.03 0.01 0.02 0.00 -0.03 0.02 0.03 0.01 0.02 25 26 27 A A A Frequencies -- 1487.0515 1487.5529 1488.1006 Red. masses -- 1.0444 1.0437 1.0438 Frc consts -- 1.3607 1.3608 1.3618 IR Inten -- 0.0031 0.0296 0.0293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.02 0.01 0.02 0.01 0.01 0.01 2 1 0.19 -0.13 -0.03 -0.25 -0.18 -0.23 -0.14 -0.08 -0.12 3 1 0.09 0.40 -0.01 -0.13 -0.08 0.20 -0.07 -0.06 0.10 4 1 -0.25 0.17 -0.21 0.06 0.11 -0.25 0.04 0.05 -0.12 5 6 0.01 0.00 -0.02 -0.02 0.00 0.02 -0.02 0.02 -0.02 6 1 -0.17 -0.03 -0.10 0.23 0.01 0.09 0.29 -0.21 -0.12 7 1 0.13 0.03 0.13 -0.14 -0.07 -0.11 0.08 -0.28 0.30 8 1 -0.17 -0.06 0.23 0.19 0.09 -0.25 -0.04 0.20 0.08 9 6 -0.02 0.02 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.02 10 1 -0.05 0.18 -0.15 0.21 0.16 0.17 -0.21 -0.13 -0.19 11 1 0.33 -0.16 0.14 0.20 -0.03 -0.12 -0.16 0.01 0.14 12 1 0.05 -0.37 -0.19 -0.12 -0.02 0.15 0.13 -0.03 -0.17 13 6 0.01 0.00 -0.01 0.02 0.00 -0.03 0.00 -0.03 0.00 14 1 -0.14 -0.03 0.17 -0.20 -0.09 0.33 0.20 -0.12 0.05 15 1 -0.09 -0.11 -0.07 -0.16 -0.12 -0.15 0.08 0.37 -0.15 16 1 0.06 0.09 0.09 0.08 0.22 0.20 -0.22 0.25 0.17 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1502.3827 1502.8178 1511.1727 Red. masses -- 1.0357 1.0347 1.1750 Frc consts -- 1.3774 1.3768 1.5809 IR Inten -- 0.0477 0.0153 0.0120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.01 -0.01 -0.01 -0.05 0.02 0.03 2 1 -0.12 0.18 0.11 0.25 0.15 0.21 0.19 -0.17 -0.08 3 1 -0.04 -0.30 -0.03 0.13 0.15 -0.17 0.13 -0.12 -0.24 4 1 0.17 -0.17 0.25 -0.13 -0.06 0.20 0.27 -0.03 -0.10 5 6 0.02 -0.01 0.02 -0.02 0.00 0.02 -0.02 -0.06 -0.02 6 1 -0.23 0.15 0.07 0.24 0.02 0.10 0.07 0.21 0.23 7 1 -0.09 0.19 -0.25 -0.16 -0.09 -0.14 0.16 0.23 0.03 8 1 0.04 -0.21 -0.09 0.20 0.08 -0.27 0.01 0.28 0.03 9 6 -0.02 0.01 0.01 0.02 0.01 0.01 0.01 0.04 -0.04 10 1 -0.05 0.16 -0.16 -0.24 -0.18 -0.19 -0.01 -0.23 0.12 11 1 0.25 -0.13 0.10 -0.24 0.03 0.13 -0.03 -0.10 0.28 12 1 0.06 -0.28 -0.17 0.15 0.04 -0.18 -0.14 -0.20 0.12 13 6 0.00 -0.02 -0.01 0.01 0.01 -0.02 0.05 -0.01 0.03 14 1 0.14 -0.12 0.13 -0.21 -0.05 0.27 -0.21 0.13 -0.10 15 1 0.04 0.25 -0.13 -0.15 -0.20 -0.07 -0.17 0.03 -0.26 16 1 -0.13 0.23 0.17 0.16 0.11 0.13 -0.29 0.01 -0.06 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1531.5968 1532.2727 1533.2860 Red. masses -- 1.0582 1.0580 1.0581 Frc consts -- 1.4625 1.4636 1.4657 IR Inten -- 53.3136 53.4348 53.4452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.01 -0.02 2 1 0.11 0.07 0.10 0.32 0.04 0.14 -0.02 0.23 0.19 3 1 0.07 0.06 -0.09 0.16 0.28 -0.16 0.05 -0.27 -0.16 4 1 -0.07 -0.03 0.11 -0.23 0.03 0.09 0.15 -0.20 0.32 5 6 0.02 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.02 6 1 -0.26 -0.01 -0.10 0.25 0.01 0.08 0.21 -0.23 -0.15 7 1 0.15 0.13 0.10 -0.12 -0.12 -0.06 0.12 -0.24 0.32 8 1 -0.18 -0.11 0.24 0.15 0.13 -0.18 -0.08 0.24 0.17 9 6 0.01 -0.02 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 10 1 0.12 -0.12 0.23 0.21 0.18 0.15 0.13 0.18 0.06 11 1 -0.19 0.15 -0.19 0.23 -0.01 -0.15 0.25 -0.07 -0.04 12 1 -0.09 0.30 0.22 -0.13 -0.05 0.17 -0.08 -0.16 0.07 13 6 0.01 -0.01 -0.02 0.00 -0.02 0.01 0.01 0.01 0.00 14 1 -0.03 -0.14 0.32 0.27 -0.05 -0.12 -0.15 0.03 0.07 15 1 -0.12 0.11 -0.25 0.14 0.32 -0.03 -0.07 -0.19 0.02 16 1 -0.05 0.31 0.26 -0.24 0.06 -0.01 0.15 -0.04 0.01 17 7 0.02 -0.03 -0.04 -0.04 -0.03 0.00 -0.03 0.03 -0.03 34 35 36 A A A Frequencies -- 3087.3933 3087.7016 3088.1098 Red. masses -- 1.0302 1.0303 1.0303 Frc consts -- 5.7858 5.7872 5.7888 IR Inten -- 1.0663 1.0651 1.0651 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.02 0.01 0.02 -0.01 0.00 0.01 2 1 -0.07 -0.23 0.24 0.07 0.23 -0.25 0.03 0.09 -0.09 3 1 -0.28 0.05 -0.20 0.27 -0.05 0.20 0.10 -0.02 0.08 4 1 0.11 0.30 0.13 -0.11 -0.30 -0.13 -0.04 -0.10 -0.05 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.02 6 1 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.10 -0.30 0.36 7 1 0.01 0.00 -0.01 0.06 -0.03 -0.04 0.36 -0.17 -0.27 8 1 0.00 0.00 0.00 -0.07 0.02 -0.05 -0.39 0.09 -0.27 9 6 0.01 0.02 -0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 10 1 -0.33 0.18 0.25 -0.13 0.07 0.10 -0.11 0.06 0.08 11 1 -0.14 -0.39 -0.20 -0.05 -0.15 -0.08 -0.04 -0.11 -0.06 12 1 0.37 -0.06 0.25 0.14 -0.02 0.09 0.12 -0.02 0.08 13 6 -0.01 0.00 0.00 -0.03 0.00 -0.02 0.02 0.00 0.01 14 1 0.03 0.08 0.03 0.12 0.38 0.17 -0.07 -0.22 -0.10 15 1 0.07 -0.04 -0.06 0.30 -0.16 -0.25 -0.19 0.10 0.15 16 1 -0.02 -0.05 0.06 -0.10 -0.27 0.30 0.06 0.17 -0.18 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3096.1520 3188.8091 3189.0780 Red. masses -- 1.0325 1.1089 1.1089 Frc consts -- 5.8313 6.6436 6.6445 IR Inten -- 0.0018 0.0021 0.0022 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.00 -0.04 0.02 -0.04 -0.03 -0.02 2 1 -0.06 -0.19 0.21 0.07 0.24 -0.26 0.02 0.07 -0.09 3 1 -0.23 0.04 -0.16 -0.12 0.02 -0.08 0.26 -0.05 0.19 4 1 0.09 0.25 0.11 0.07 0.18 0.09 0.14 0.39 0.17 5 6 0.01 0.02 0.01 0.02 0.01 -0.03 0.04 -0.01 -0.02 6 1 -0.07 -0.19 0.23 -0.05 -0.17 0.19 -0.03 -0.11 0.12 7 1 0.23 -0.11 -0.17 -0.16 0.08 0.12 -0.30 0.14 0.23 8 1 -0.25 0.05 -0.17 0.04 -0.01 0.02 -0.19 0.04 -0.14 9 6 -0.01 -0.01 0.02 -0.03 0.05 0.04 0.01 0.00 0.01 10 1 0.20 -0.11 -0.15 0.42 -0.22 -0.31 -0.01 0.01 0.01 11 1 0.08 0.24 0.12 -0.14 -0.39 -0.20 -0.02 -0.07 -0.03 12 1 -0.23 0.04 -0.15 0.09 -0.01 0.07 -0.08 0.01 -0.05 13 6 -0.02 0.00 -0.01 0.01 -0.02 -0.02 -0.02 0.04 0.04 14 1 0.08 0.25 0.11 0.06 0.18 0.08 -0.12 -0.37 -0.16 15 1 0.21 -0.11 -0.17 -0.20 0.10 0.17 0.34 -0.17 -0.28 16 1 -0.07 -0.19 0.21 -0.02 -0.05 0.05 0.01 0.04 -0.04 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3189.3156 3190.0730 3190.1700 Red. masses -- 1.1089 1.1099 1.1101 Frc consts -- 6.6457 6.6548 6.6563 IR Inten -- 0.0011 0.0034 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.02 -0.03 0.05 -0.02 -0.04 -0.01 2 1 0.05 0.16 -0.17 0.09 0.28 -0.30 0.04 0.15 -0.16 3 1 -0.22 0.04 -0.16 -0.34 0.06 -0.25 0.13 -0.03 0.10 4 1 -0.01 -0.03 -0.01 0.00 -0.01 0.01 0.12 0.33 0.15 5 6 0.02 -0.01 0.02 -0.03 0.03 -0.05 -0.04 0.00 0.03 6 1 0.04 0.10 -0.12 -0.10 -0.28 0.33 0.05 0.16 -0.18 7 1 -0.05 0.02 0.04 0.03 -0.01 -0.03 0.30 -0.14 -0.22 8 1 -0.18 0.04 -0.12 0.40 -0.09 0.27 0.12 -0.03 0.09 9 6 -0.05 -0.02 -0.03 0.02 -0.02 -0.01 0.04 0.00 0.01 10 1 0.09 -0.06 -0.08 -0.21 0.11 0.16 -0.12 0.07 0.10 11 1 0.11 0.35 0.17 0.06 0.14 0.07 -0.04 -0.15 -0.07 12 1 0.44 -0.08 0.29 -0.10 0.01 -0.07 -0.28 0.05 -0.19 13 6 0.02 0.05 -0.02 -0.01 0.01 0.02 0.03 0.03 -0.03 14 1 -0.10 -0.32 -0.15 -0.03 -0.10 -0.04 -0.05 -0.19 -0.09 15 1 -0.03 0.02 0.03 0.15 -0.07 -0.12 -0.18 0.11 0.15 16 1 -0.10 -0.27 0.30 0.02 0.06 -0.06 -0.12 -0.31 0.35 17 7 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 -- 3194.7156 3195.0197 3195.1887 Red. masses -- 1.1088 1.1088 1.1088 Frc consts -- 6.6675 6.6689 6.6695 IR Inten -- 0.7914 0.7889 0.7896 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.01 0.05 -0.02 -0.04 -0.01 -0.04 2 1 -0.03 -0.12 0.13 -0.08 -0.27 0.30 -0.04 -0.11 0.11 3 1 -0.03 0.01 -0.03 0.07 -0.01 0.05 0.39 -0.08 0.28 4 1 -0.08 -0.22 -0.10 -0.10 -0.27 -0.13 0.10 0.29 0.12 5 6 -0.04 0.01 0.01 0.02 0.02 -0.05 -0.04 0.02 -0.03 6 1 0.01 0.06 -0.07 -0.10 -0.29 0.34 -0.06 -0.15 0.19 7 1 0.29 -0.14 -0.22 -0.24 0.12 0.18 0.13 -0.06 -0.10 8 1 0.22 -0.05 0.16 0.11 -0.02 0.06 0.36 -0.08 0.24 9 6 -0.02 0.04 0.03 0.01 0.00 0.01 -0.05 -0.01 -0.03 10 1 0.32 -0.17 -0.24 -0.05 0.03 0.04 0.08 -0.05 -0.07 11 1 -0.11 -0.29 -0.14 -0.02 -0.07 -0.03 0.09 0.27 0.13 12 1 0.08 -0.01 0.06 -0.10 0.02 -0.07 0.37 -0.07 0.24 13 6 -0.02 0.04 0.03 0.03 0.04 -0.03 0.00 -0.01 0.00 14 1 -0.12 -0.36 -0.16 -0.07 -0.22 -0.10 0.04 0.11 0.05 15 1 0.31 -0.15 -0.25 -0.17 0.10 0.14 -0.05 0.02 0.04 16 1 0.00 0.01 0.00 -0.12 -0.32 0.35 0.01 0.02 -0.02 17 7 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 390.82817 390.84434 390.89469 X 0.99990 -0.00383 0.01348 Y 0.00356 0.99980 0.01954 Z -0.01355 -0.01949 0.99972 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22162 0.22161 0.22158 Rotational constants (GHZ): 4.61774 4.61754 4.61695 Zero-point vibrational energy 431109.4 (Joules/Mol) 103.03762 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 278.86 417.05 424.50 432.87 517.96 (Kelvin) 520.53 652.84 655.70 658.43 1058.50 1351.71 1352.91 1354.49 1548.47 1549.96 1551.73 1702.50 1704.86 1878.49 1878.54 1880.92 2091.26 2092.44 2094.59 2139.53 2140.25 2141.04 2161.59 2162.22 2174.24 2203.62 2204.60 2206.05 4442.06 4442.51 4443.10 4454.67 4587.98 4588.37 4588.71 4589.80 4589.94 4596.48 4596.92 4597.16 Zero-point correction= 0.164201 (Hartree/Particle) Thermal correction to Energy= 0.170807 Thermal correction to Enthalpy= 0.171751 Thermal correction to Gibbs Free Energy= 0.135330 Sum of electronic and zero-point Energies= -214.017091 Sum of electronic and thermal Energies= -214.010485 Sum of electronic and thermal Enthalpies= -214.009541 Sum of electronic and thermal Free Energies= -214.045962 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.183 24.798 76.655 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.593 Vibrational 105.406 18.837 12.237 Vibration 1 0.635 1.848 2.191 Vibration 2 0.686 1.693 1.475 Vibration 3 0.689 1.683 1.445 Vibration 4 0.693 1.672 1.412 Vibration 5 0.735 1.555 1.122 Vibration 6 0.736 1.551 1.114 Vibration 7 0.812 1.353 0.785 Vibration 8 0.814 1.348 0.779 Vibration 9 0.816 1.344 0.773 Q Log10(Q) Ln(Q) Total Bot 0.565718D-62 -62.247400 -143.329936 Total V=0 0.190376D+14 13.279613 30.577439 Vib (Bot) 0.257972D-74 -74.588427 -171.746201 Vib (Bot) 1 0.103116D+01 0.013327 0.030686 Vib (Bot) 2 0.659777D+00 -0.180603 -0.415854 Vib (Bot) 3 0.646362D+00 -0.189524 -0.436396 Vib (Bot) 4 0.631805D+00 -0.199417 -0.459175 Vib (Bot) 5 0.509135D+00 -0.293167 -0.675043 Vib (Bot) 6 0.506018D+00 -0.295834 -0.681182 Vib (Bot) 7 0.376784D+00 -0.423907 -0.976083 Vib (Bot) 8 0.374529D+00 -0.426515 -0.982087 Vib (Bot) 9 0.372397D+00 -0.428993 -0.987794 Vib (V=0) 0.868132D+01 0.938586 2.161174 Vib (V=0) 1 0.164599D+01 0.216427 0.498343 Vib (V=0) 2 0.132783D+01 0.123143 0.283547 Vib (V=0) 3 0.131718D+01 0.119645 0.275493 Vib (V=0) 4 0.130572D+01 0.115848 0.266751 Vib (V=0) 5 0.121360D+01 0.084074 0.193587 Vib (V=0) 6 0.121138D+01 0.083279 0.191756 Vib (V=0) 7 0.112607D+01 0.051566 0.118736 Vib (V=0) 8 0.112472D+01 0.051043 0.117532 Vib (V=0) 9 0.112344D+01 0.050551 0.116397 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.874724D+05 4.941871 11.379079 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032516 0.000022864 0.000026483 2 1 -0.000039146 0.000001522 -0.000037336 3 1 0.000003651 -0.000008513 -0.000001681 4 1 -0.000018473 -0.000019402 -0.000016829 5 6 -0.000035000 0.000097719 0.000007921 6 1 0.000046213 -0.000041288 -0.000039390 7 1 -0.000015864 -0.000025426 0.000025990 8 1 -0.000004272 -0.000011856 0.000054431 9 6 -0.000021139 0.000001362 0.000040140 10 1 0.000017634 0.000040502 -0.000031136 11 1 0.000017996 -0.000026968 -0.000018479 12 1 -0.000032572 -0.000006405 -0.000035808 13 6 0.000062874 0.000036399 -0.000028199 14 1 -0.000006016 -0.000017471 0.000062508 15 1 0.000000630 -0.000040188 0.000002881 16 1 -0.000021017 0.000014433 0.000013288 17 7 0.000011984 -0.000017284 -0.000024783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097719 RMS 0.000031252 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 --- 0.00143 0.00340 0.00351 0.00364 0.01065 Eigenvalues --- 0.01077 0.01696 0.01713 0.01726 0.05293 Eigenvalues --- 0.06364 0.06382 0.06394 0.06851 0.06862 Eigenvalues --- 0.06884 0.07902 0.07914 0.10826 0.10828 Eigenvalues --- 0.10840 0.11205 0.11224 0.11230 0.13254 Eigenvalues --- 0.13258 0.19547 0.19568 0.19590 0.23920 Eigenvalues --- 0.42149 0.42172 0.42229 0.61805 0.67043 Eigenvalues --- 0.67078 0.67131 0.77933 0.77939 0.77959 Eigenvalues --- 0.90643 0.90656 0.90722 0.94131 0.94148 Angle between quadratic step and forces= 70.80 degrees. Linear search not attempted -- first point. TrRot= -0.000007 0.000045 -0.000022 0.000005 -0.000016 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.08882 0.00003 0.00000 -0.00040 -0.00045 2.08837 Y1 1.06384 0.00002 0.00000 0.00003 0.00010 1.06394 Z1 1.62527 0.00003 0.00000 0.00029 0.00030 1.62557 X2 2.52553 -0.00004 0.00000 -0.00245 -0.00250 2.52303 Y2 -0.28637 0.00000 0.00000 0.00016 0.00023 -0.28614 Z2 3.11875 -0.00004 0.00000 0.00086 0.00087 3.11963 X3 3.75159 0.00000 0.00000 0.00049 0.00046 3.75205 Y3 1.38026 -0.00001 0.00000 -0.00130 -0.00122 1.37904 Z3 0.45091 0.00000 0.00000 0.00120 0.00124 0.45215 X4 1.45468 -0.00002 0.00000 -0.00048 -0.00055 1.45413 Y4 2.84396 -0.00002 0.00000 0.00046 0.00052 2.84447 Z4 2.44574 -0.00002 0.00000 -0.00084 -0.00084 2.44490 X5 0.85242 -0.00003 0.00000 0.00006 0.00010 0.85252 Y5 -2.46796 0.00010 0.00000 0.00037 0.00042 -2.46754 Z5 -1.14852 0.00001 0.00000 -0.00001 -0.00002 -1.14855 X6 1.29768 0.00005 0.00000 0.00255 0.00257 1.30025 Y6 -3.79010 -0.00004 0.00000 0.00043 0.00049 -3.78961 Z6 0.36736 -0.00004 0.00000 -0.00061 -0.00062 0.36674 X7 -0.66799 -0.00002 0.00000 -0.00049 -0.00043 -0.66843 Y7 -3.21946 -0.00003 0.00000 -0.00108 -0.00104 -3.22050 Z7 -2.31799 0.00003 0.00000 0.00162 0.00158 -2.31640 X8 2.52559 0.00000 0.00000 -0.00078 -0.00073 2.52486 Y8 -2.12518 -0.00001 0.00000 0.00078 0.00086 -2.12432 Z8 -2.30067 0.00005 0.00000 -0.00095 -0.00093 -2.30160 X9 -0.62369 -0.00002 0.00000 0.00018 0.00019 -0.62350 Y9 1.85117 0.00000 0.00000 0.00020 0.00024 1.85141 Z9 -2.07849 0.00004 0.00000 -0.00026 -0.00029 -2.07878 X10 -2.13117 0.00002 0.00000 -0.00137 -0.00134 -2.13251 Y10 1.06456 0.00004 0.00000 0.00205 0.00207 1.06663 Z10 -3.24165 -0.00003 0.00000 0.00055 0.00049 -3.24116 X11 -1.23879 0.00002 0.00000 0.00293 0.00291 -1.23589 Y11 3.62462 -0.00003 0.00000 0.00106 0.00109 3.62571 Z11 -1.22945 -0.00002 0.00000 -0.00032 -0.00036 -1.22981 X12 1.06154 -0.00003 0.00000 -0.00060 -0.00057 1.06096 Y12 2.16256 -0.00001 0.00000 -0.00196 -0.00190 2.16066 Z12 -3.22171 -0.00004 0.00000 -0.00199 -0.00200 -3.22371 X13 -2.31758 0.00006 0.00000 0.00018 0.00015 -2.31744 Y13 -0.44707 0.00004 0.00000 -0.00020 -0.00018 -0.44726 Z13 1.60169 -0.00003 0.00000 -0.00004 -0.00010 1.60158 X14 -2.91817 -0.00001 0.00000 -0.00021 -0.00027 -2.91844 Y14 1.34549 -0.00002 0.00000 -0.00080 -0.00078 1.34471 Z14 2.42024 0.00006 0.00000 0.00106 0.00099 2.42123 X15 -3.81302 0.00000 0.00000 0.00024 0.00024 -3.81279 Y15 -1.21594 -0.00004 0.00000 -0.00083 -0.00082 -1.21676 Z15 0.41144 0.00000 0.00000 0.00021 0.00013 0.41156 X16 -1.84755 -0.00002 0.00000 0.00037 0.00034 -1.84721 Y16 -1.78420 0.00001 0.00000 -0.00027 -0.00024 -1.78445 Z16 3.09680 0.00001 0.00000 -0.00016 -0.00021 3.09658 X17 0.00004 0.00001 0.00000 -0.00009 -0.00009 -0.00005 Y17 -0.00001 -0.00002 0.00000 0.00012 0.00017 0.00016 Z17 0.00008 -0.00002 0.00000 -0.00020 -0.00023 -0.00015 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002906 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-2.631353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP64|Freq|RB3LYP|6-31G(d,p)|C4H12N1(1+)|MS408|05-Dec-20 12|0||# freq rb3lyp/6-31g(d,p) geom=connectivity||N(CH3)4+ frequency|| 1,1|C,1.105354,0.562958,0.860058|H,1.336455,-0.151539,1.650374|H,1.985 256,0.7304,0.238611|H,0.769782,1.504957,1.294232|C,0.451083,-1.305987, -0.607773|H,0.686702,-2.005634,0.194397|H,-0.353487,-1.703666,-1.22662 6|H,1.336484,-1.124596,-1.217461|C,-0.330041,0.979597,-1.099887|H,-1.1 27769,0.563341,-1.715407|H,-0.655541,1.918064,-0.650595|H,0.561742,1.1 44378,-1.704856|C,-1.226412,-0.236581,0.847576|H,-1.54423,0.712004,1.2 80734|H,-2.017765,-0.643448,0.217723|H,-0.977679,-0.94416,1.638755|N,0 .000021,-0.000004,0.00004||Version=EM64W-G09RevC.01|State=1-A|HF=-214. 1812919|RMSD=3.588e-009|RMSF=3.125e-005|ZeroPoint=0.1642009|Thermal=0. 1708071|Dipole=-0.0000511,-0.0000926,-0.0000433|DipoleDeriv=0.2639643, 0.0985221,0.1503038,0.0984903,0.1208047,0.0766077,0.1502113,0.0765861, 0.1875246,0.0820605,-0.0341954,-0.0059524,-0.0016689,0.0149816,0.06708 29,-0.0297991,0.0296599,0.0529091,0.0381612,-0.0211119,0.0141377,-0.01 01569,0.1019146,-0.0164767,0.0651934,0.0009825,0.0096845,0.0379677,0.0 665117,0.0088874,0.0230601,0.024997,-0.041823,-0.0182822,-0.0218193,0. 0868956,0.1028949,-0.0932574,-0.043356,-0.0931331,0.340503,0.125527,-0 .0433543,0.125428,0.1291644,0.1027215,0.0183697,0.000707,0.0186118,0.0 546557,-0.0004694,-0.0170815,0.0515863,-0.0073901,0.0042675,-0.0171039 ,-0.0588907,0.0263798,0.070973,-0.0115411,-0.031703,-0.0315829,0.07464 72,0.0329433,-0.0118424,0.053185,-0.0555713,0.0413658,0.026314,0.04384 29,-0.0056943,0.0757124,0.0878296,-0.0511076,0.0573316,-0.0512318,0.22 25847,-0.1703293,0.0574145,-0.17033,0.2617652,0.0453307,-0.033023,-0.0 493074,-0.0654493,0.0362692,-0.0222699,-0.0254585,0.0153067,0.0684489, 0.0994165,0.0274958,0.0041016,0.0271471,0.0299712,-0.0103615,0.0220349 ,-0.0623931,0.0203344,-0.0065773,-0.000348,0.0516575,0.0325259,0.08724 72,0.0132023,0.0099571,0.0277679,0.0690994,0.3086079,0.0459478,-0.1643 598,0.0458637,0.0795237,-0.0316696,-0.1643222,-0.0316828,0.1842154,0.0 759498,-0.0264571,0.0185294,0.0173084,-0.0134356,-0.0385507,0.0278091, -0.0065959,0.087199,0.0475268,-0.0211915,-0.0007421,-0.0322427,0.09329 2,-0.0218831,-0.051682,-0.0392976,0.0090789,0.0397737,0.0528135,-0.036 4628,0.0200757,0.0574138,0.0568513,0.0053279,0.042225,0.0528715,-0.362 8387,-0.0000222,0.0002302,-0.0000088,-0.3630615,-0.0002109,-0.0001083, -0.0001467,-0.3621604|Polar=47.6161252,-0.0007892,47.6152815,-0.000010 4,-0.0002546,47.6144739|PG=C01 [X(C4H12N1)]|NImag=0||0.52237754,-0.059 50348,0.60954887,-0.09125179,-0.04611567,0.56889921,-0.06003835,0.0323 1971,-0.03430328,0.06567772,0.03978597,-0.17895239,0.13971913,-0.03677 948,0.18502604,-0.03981816,0.13126838,-0.19310666,0.04779327,-0.143161 73,0.20775875,-0.22591730,-0.03256806,0.12702541,0.00859625,0.00137188 ,-0.00434594,0.24697353,-0.03008225,-0.05665691,0.02199725,-0.01738527 ,-0.00190456,0.01105288,0.03869714,0.05602313,0.13845356,0.02586008,-0 .15041411,0.01824500,0.00093669,-0.01048206,-0.13691219,-0.02344913,0. 15621435,-0.08216386,0.08651256,0.03956572,-0.00152636,0.00392723,0.00 352212,-0.00517203,0.02273185,0.00804476,0.08631380,0.07674128,-0.2586 3758,-0.09456795,0.00620806,-0.01446323,-0.00880256,-0.00162411,0.0071 7356,0.00361650,-0.08220033,0.27496158,0.03350155,-0.09015102,-0.09184 662,-0.00695786,0.02038729,0.01222446,0.00471170,-0.01542874,-0.005788 47,-0.03352136,0.10432112,0.09749083,0.00936265,-0.02273762,-0.0103897 3,0.00026522,-0.00070559,0.00005886,0.00038421,-0.00118190,-0.00096647 ,-0.00431975,-0.00237849,-0.00335892,0.61993286,-0.00345951,-0.0187204 8,-0.01396034,0.00138746,0.00141262,0.00189677,0.00144875,0.00061199,0 .00067952,-0.00085768,0.00044685,0.00003516,0.05641090,0.47643024,0.00 161545,-0.02280736,-0.01232849,0.00077336,-0.00084122,0.00016830,0.001 29216,0.00122594,0.00094100,-0.00241135,-0.00066689,-0.00176654,0.0265 8346,-0.07559855,0.60456935,0.00011682,-0.00104000,0.00010452,0.000467 57,-0.00024807,-0.00018000,0.00001593,-0.00009464,0.00020995,-0.000187 06,0.00003390,-0.00000569,-0.06301787,0.03570952,-0.04244978,0.0622032 6,0.00102721,0.00070915,0.00216113,-0.00037895,-0.00016607,-0.00100549 ,-0.00013672,-0.00015826,-0.00007602,-0.00006471,0.00032463,-0.0002428 5,0.03579533,-0.15768000,0.12600460,-0.04322262,0.17622736,0.00077156, -0.00056490,0.00101378,-0.00002856,-0.00022814,0.00009439,-0.00012415, 0.00009010,-0.00017367,0.00012423,0.00002028,0.00015190,-0.04642727,0. 13779527,-0.21210070,0.04656617,-0.13865558,0.22067113,-0.00068442,0.0 0194188,0.00101035,-0.00011963,0.00003993,0.00016771,0.00020795,0.0003 1576,-0.00008780,0.00099865,0.00029637,0.00033977,-0.21146663,-0.07707 037,-0.12215709,-0.00334368,-0.00218404,-0.00116816,0.21962946,0.00346 469,-0.00451169,-0.00107132,0.00004729,0.00011227,-0.00025523,0.000138 46,0.00000408,0.00016792,-0.00141881,-0.00021251,-0.00119769,-0.067252 52,-0.08243212,-0.05061762,0.01581620,0.01033399,0.01097537,0.07623953 ,0.09361298,0.00195894,-0.00176751,-0.00044690,0.00016657,0.00005149,0 .00029694,-0.00019096,-0.00006159,0.00007699,-0.00072958,-0.00040895,0 .00007027,-0.11612542,-0.05509379,-0.13871875,-0.01656978,-0.00915013, -0.01075450,0.12679536,0.06358487,0.14569789,0.00052578,-0.00077742,-0 .00090495,0.00002505,0.00008936,0.00000734,0.00053806,-0.00020044,-0.0 0003582,0.00009466,0.00010521,-0.00013050,-0.23525330,-0.04037178,0.12 635518,0.00827599,0.00068013,-0.00562078,-0.01555805,-0.00364556,0.013 51696,0.24874787,0.00179712,0.00128924,0.00043770,-0.00027635,-0.00011 611,-0.00001044,-0.00055176,-0.00034289,-0.00030935,0.00003202,0.00003 734,0.00020974,-0.05025008,-0.06146388,0.03462825,-0.01747526,-0.00149 582,0.00923714,-0.00766482,-0.00107968,0.00768414,0.04301419,0.0675510 7,0.00136488,0.00099787,0.00010260,0.00009810,0.00000881,-0.00021666,- 0.00051483,-0.00081613,0.00000935,-0.00036804,0.00002742,0.00015815,0. 12434901,0.02739711,-0.13620887,0.01883305,0.00296563,-0.01060557,-0.0 1567111,-0.00230773,0.01279135,-0.13809256,-0.02740885,0.14312869,-0.0 0928636,0.01648916,-0.02406297,-0.00351887,-0.00193353,-0.00235808,0.0 0037552,0.00095810,-0.00085330,0.00083932,0.00069297,0.00107713,-0.002 65691,0.01137394,-0.00742215,-0.00065158,0.00118442,0.00085559,0.00036 674,-0.00172163,0.00004865,-0.00014540,0.00070678,-0.00081539,0.628812 71,0.00204895,0.01082374,-0.00472746,-0.00306560,-0.00122144,-0.002810 43,-0.00057627,0.00003318,-0.00085443,-0.00129132,0.00044839,-0.001748 89,0.01116536,-0.03188763,0.02145077,0.00117682,-0.00362867,-0.0024900 6,0.00004502,0.00114760,0.00127560,-0.00100462,0.00163612,0.00093419,0 .03111481,0.54702431,-0.01350684,0.01184750,-0.02307234,-0.00152393,-0 .00150758,-0.00089592,0.00207659,0.00035858,0.00147030,0.00078496,0.00 110851,0.00059233,0.00058994,-0.00187167,0.01287656,0.00148579,-0.0043 1713,-0.00135817,0.00064285,-0.00168715,0.00031638,0.00046768,-0.00165 913,0.00031489,-0.03483700,0.10349250,0.52279973,0.00044662,0.00144115 ,-0.00026628,0.00019814,-0.00024779,-0.00035302,0.00037139,-0.00002226 ,0.00008110,-0.00001043,-0.00013771,-0.00000181,-0.00015335,-0.0009997 6,-0.00018503,0.00018877,0.00016524,0.00030208,0.00033777,0.00075246,- 0.00002257,-0.00023002,-0.00001771,-0.00011250,-0.20106080,-0.08066574 ,-0.11446023,0.21080020,0.00031260,-0.00351629,0.00276338,0.00103431,0 .00106176,0.00089688,0.00007555,-0.00019569,-0.00006546,-0.00010546,0. 00014729,0.00035399,0.00077731,0.00170955,0.00129927,-0.00011907,0.000 09733,-0.00008472,-0.00000564,-0.00056665,0.00013676,0.00005022,-0.000 16514,-0.00011065,-0.08807955,-0.09712150,-0.06753328,0.08719514,0.101 01187,0.00056685,0.00406397,-0.00257068,-0.00129261,-0.00057973,-0.000 40295,-0.00019189,0.00003251,0.00011964,0.00017591,0.00010515,0.000152 33,0.00048679,-0.00168730,0.00029628,0.00023502,0.00001028,0.00000072, 0.00008385,0.00038815,0.00054072,0.00006557,0.00020738,0.00007128,-0.1 0888298,-0.05887567,-0.13319592,0.12469876,0.06145122,0.14626211,0.000 14475,0.00102537,0.00089830,-0.00001476,-0.00033595,-0.00004651,-0.000 16983,0.00016147,0.00006570,0.00000736,-0.00000453,-0.00076387,-0.0003 1277,0.00023252,-0.00141258,0.00049281,0.00048565,0.00020478,0.0001274 9,0.00021568,0.00014109,0.00025850,-0.00020026,-0.00013836,-0.07514374 ,0.07004549,0.03460845,0.00935386,-0.02109468,-0.00907257,0.07492769,- 0.00100906,0.00037371,-0.00150708,-0.00016517,0.00022115,0.00013307,0. 00008563,0.00000940,0.00013294,0.00027425,0.00062193,0.00049510,0.0002 2450,-0.00096666,0.00419127,0.00049965,-0.00078280,-0.00060616,-0.0000 3426,0.00023775,0.00004640,0.00005172,0.00010632,-0.00004822,0.0699297 4,-0.25211556,-0.09970591,0.00377313,-0.00743383,-0.00438134,-0.078366 42,0.27343521,0.00057218,0.00137503,0.00138115,0.00016359,-0.00001037, 0.00008308,-0.00009432,-0.00019719,-0.00017058,-0.00029979,-0.00003596 ,-0.00022909,-0.00079073,0.00236349,-0.00435889,-0.00049895,0.00144755 ,0.00114452,0.00023957,0.00019598,-0.00007430,-0.00030397,0.00000667,- 0.00007987,0.03852219,-0.11146358,-0.10532414,0.00725925,-0.01359567,- 0.00567284,-0.03675946,0.10587257,0.11065170,0.00107485,0.00060656,-0. 00066369,0.00017581,0.00000729,0.00001884,0.00020294,0.00018542,-0.000 20235,-0.00012807,-0.00007627,0.00001622,0.00044422,0.00002775,-0.0006 7111,0.00017965,-0.00010141,-0.00018430,-0.00019700,-0.00001484,0.0001 5972,0.00038863,0.00002665,-0.00006574,-0.24645439,-0.03430476,0.13038 845,-0.01553677,-0.00140065,0.01325329,-0.00553577,-0.00221898,0.00262 028,0.25688204,-0.00088216,0.00016373,-0.00107535,-0.00003673,-0.00015 533,-0.00012663,0.00019974,0.00050838,-0.00000479,0.00028698,0.0000168 5,-0.00002849,-0.00168567,0.00111533,0.00102081,0.00018636,0.00011295, -0.00025132,-0.00004987,-0.00018477,-0.00003269,0.00055404,-0.00061074 ,0.00023319,-0.02682023,-0.05496368,0.01721075,-0.00977025,-0.00130802 ,0.00695760,0.02276162,0.00737984,-0.01489565,0.03291104,0.05823966,0. 00227794,0.00017661,0.00061879,-0.00028173,-0.00012949,0.00027125,-0.0 0086323,0.00014138,-0.00013756,-0.00003403,-0.00004514,-0.00020566,0.0 0060834,-0.00160023,0.00031397,-0.00019036,-0.00013945,-0.00000535,-0. 00018374,0.00011916,0.00006938,-0.00025097,0.00030173,0.00050660,0.120 94226,0.02065332,-0.13081089,-0.01509422,-0.00273438,0.01305080,0.0098 0855,0.00217435,-0.00563235,-0.13469536,-0.02834608,0.14365642,-0.0337 3629,-0.00976383,0.01026567,0.00121733,0.00030564,0.00150479,-0.001792 92,-0.00106394,-0.00248858,0.00179539,0.00136781,0.00121493,-0.0140678 1,0.00714026,0.01274816,0.00032453,-0.00127693,-0.00033042,0.00125816, -0.00175282,-0.00160658,0.00050168,0.00043800,-0.00045074,0.00707978,- 0.00490298,0.00359701,0.00058999,0.00121887,-0.00177356,0.00025724,0.0 0095509,-0.00131710,-0.00015252,0.00226158,-0.00291301,0.49546281,-0.0 1458740,-0.00249247,0.00635751,0.00145924,0.00037126,0.00038244,-0.001 45033,-0.00103904,-0.00140466,-0.00105021,-0.00005559,0.00067596,0.026 60031,0.00469682,-0.01887556,0.00076779,0.00044340,-0.00083668,0.00083 512,0.00051126,-0.00006041,0.00197452,-0.00567785,-0.00259992,-0.01948 663,-0.00577477,0.01750124,-0.00026337,0.00063868,-0.00118867,-0.00113 459,0.00022391,0.00071295,0.00111771,-0.00288459,0.00287393,-0.0279019 4,0.63427186,-0.01256694,-0.00144585,0.01442354,-0.00160070,-0.0006714 2,0.00031742,-0.00427969,-0.00201383,-0.00280602,-0.00121084,-0.000194 98,0.00017229,0.01676598,-0.00448448,-0.01210704,-0.00130765,0.0015439 0,0.00103043,0.00048983,0.00089134,0.00011642,-0.00012548,-0.00148008, -0.00045826,0.02232924,0.01107461,-0.02280293,0.00114365,-0.00041869,0 .00061672,0.00018110,-0.00172428,0.00139831,-0.00145803,0.00235628,-0. 00260241,0.09947230,0.01939457,0.57034052,0.00123504,0.00207095,0.0010 9761,-0.00020294,-0.00000068,-0.00009309,0.00020411,-0.00024907,-0.000 16952,-0.00059303,-0.00075164,-0.00006706,-0.00413768,-0.00269889,0.00 228018,-0.00001290,-0.00019260,-0.00011141,0.00013805,0.00004296,0.000 27414,-0.00001332,0.00159198,0.00083087,0.00040403,0.00128223,-0.00129 310,0.00002827,-0.00028396,0.00004971,0.00036904,-0.00040201,0.0002010 6,-0.00006366,-0.00006359,-0.00020953,-0.07025199,0.06142377,0.0271695 4,0.07874039,-0.00034830,0.00047557,0.00057758,0.00004931,-0.00018938, -0.00011593,0.00004012,0.00021558,0.00016724,0.00007289,0.00044878,0.0 0013523,-0.00116762,0.00021535,0.00094757,-0.00029080,0.00014636,-0.00 006216,-0.00002801,-0.00001027,0.00024505,-0.00013438,0.00079056,0.000 12648,-0.00075403,0.00088228,0.00043470,0.00008885,-0.00013375,-0.0000 2484,-0.00024168,0.00031835,0.00008557,-0.00003062,0.00020680,-0.00002 192,0.07124175,-0.27086726,-0.09866619,-0.07210558,0.28293224,-0.00133 699,-0.00020116,0.00016588,0.00004709,0.00022071,0.00006410,-0.0000920 4,0.00009830,-0.00013003,0.00006274,0.00014873,0.00058681,0.00260888,0 .00207232,-0.00171163,0.00015156,-0.00018879,0.00015032,-0.00002493,0. 00024419,0.00016201,0.00046600,-0.00113922,0.00007874,0.00022504,-0.00 199120,0.00060084,0.00000359,-0.00006953,-0.00025307,0.00036774,0.0007 2553,-0.00018685,-0.00021879,0.00027926,0.00015077,0.02922494,-0.09146 833,-0.09153977,-0.03808607,0.10243704,0.09712962,-0.00280201,0.000115 11,0.00461531,0.00015746,0.00010681,0.00009479,-0.00085936,-0.00074567 ,-0.00105318,0.00010672,-0.00012780,0.00001348,0.00051444,-0.00147651, -0.00178764,-0.00017206,0.00014075,0.00005745,-0.00003512,0.00058836,0 .00090161,0.00034681,0.00012905,0.00019170,0.00040549,0.00083312,-0.00 176759,0.00046680,-0.00015401,0.00055986,0.00001559,-0.00007483,0.0001 9217,0.00017980,0.00021909,0.00013412,-0.18996385,-0.07227448,-0.11404 853,0.00974633,0.00360916,0.00587571,0.21004122,-0.00026347,-0.0001077 3,0.00104122,-0.00014125,0.00007599,-0.00019965,-0.00031284,0.00050176 ,-0.00024092,0.00016258,0.00030900,0.00013674,0.00118965,0.00041466,0. 00018260,0.00010069,0.00001432,0.00013790,0.00027127,0.00033368,-0.000 26882,-0.00004579,-0.00013822,0.00006787,-0.00062543,-0.00002035,-0.00 094071,-0.00019690,0.00009448,0.00070344,-0.00016040,-0.00017240,-0.00 010373,0.00031160,-0.00000995,0.00014899,-0.07482240,-0.08968335,-0.06 118585,-0.02058648,-0.00768520,-0.01532174,0.08218815,0.08998850,0.002 82759,0.00042582,-0.00273090,0.00027639,-0.00022899,0.00005580,0.00095 934,0.00044596,0.00121194,0.00003454,0.00023613,-0.00012786,0.00035634 ,0.00110838,0.00091043,-0.00012163,-0.00018732,-0.00017388,0.00016325, -0.00009912,0.00006766,-0.00003260,0.00018704,0.00007985,0.00110751,-0 .00018600,0.00148270,0.00021426,0.00019628,-0.00029346,-0.00012811,0.0 0006561,-0.00017185,-0.00002215,-0.00009941,0.00011729,-0.12569397,-0. 06507439,-0.15301568,-0.00847325,-0.00205904,-0.00580017,0.12318293,0. 06610663,0.15888957,0.00172694,-0.00038932,0.00167198,-0.00074725,-0.0 0006736,-0.00021389,0.00011030,0.00017193,-0.00007549,-0.00016767,-0.0 0003107,-0.00017869,0.00102563,-0.00165540,-0.00011969,-0.00006440,0.0 0033150,0.00021610,-0.00012393,0.00027712,-0.00005394,0.00001019,-0.00 012107,-0.00016585,-0.00513254,0.00006978,0.00209044,0.00003251,0.0001 8448,0.00030198,-0.00016754,-0.00014035,-0.00012582,0.00089431,-0.0011 7007,0.00138670,-0.06913232,0.05116283,-0.05740693,-0.00144262,0.00398 813,-0.00715455,-0.00298651,0.01639630,-0.01486153,0.07453853,0.000747 10,-0.00018461,0.00046581,-0.00060117,0.00033937,-0.00011598,-0.000076 36,0.00012316,-0.00035041,-0.00000269,-0.00023363,0.00015628,0.0004042 8,0.00062505,-0.00107858,0.00032053,0.00040388,-0.00020247,-0.00008095 ,0.00002502,-0.00006480,-0.00011953,-0.00001751,-0.00006262,-0.0010751 0,0.00033350,-0.00025687,0.00014023,-0.00001873,0.00007639,0.00003244, 0.00037807,-0.00010782,0.00012215,0.00035200,0.00034077,0.04366954,-0. 16976733,0.13206089,0.00600579,-0.01452161,0.02036210,-0.00223757,0.00 982835,-0.01044784,-0.04745712,0.17637743,-0.00135975,-0.00059161,0.00 032161,0.00005985,-0.00001001,0.00058668,0.00004758,-0.00021475,0.0000 5315,0.00014776,-0.00003522,0.00006758,-0.00114603,0.00133880,0.000168 97,0.00068456,-0.00049044,0.00002805,0.00001977,-0.00002036,-0.0002285 4,0.00002351,-0.00030732,0.00029215,0.00354568,-0.00076640,-0.00083606 ,0.00005784,-0.00010644,0.00026795,-0.00004803,0.00013211,0.00008422,- 0.00026034,0.00091502,-0.00038900,-0.04789236,0.12854588,-0.19324873,0 .00250425,-0.00912778,0.01221071,-0.00344039,0.01168796,-0.01067130,0. 04898534,-0.14304616,0.20806387,-0.12238241,-0.01574271,-0.02441219,-0 .01061238,-0.00531565,-0.00575904,-0.02406875,-0.01219625,-0.02225537, 0.00411235,0.00188636,0.00411099,-0.09654317,0.01485880,0.00696847,-0. 00481578,0.00774773,0.00489709,0.00846421,-0.02177659,-0.00866420,-0.0 0851313,0.02882151,0.01072750,-0.09423300,0.00802972,-0.00934348,-0.00 582296,0.02039453,-0.01926399,-0.00460992,0.00661737,-0.00958016,0.007 64593,-0.01890189,0.01955829,-0.12938920,-0.00719233,0.02645316,-0.014 14710,-0.00398919,0.00788008,-0.02516174,-0.00346529,0.02021109,0.0016 2636,0.00020843,-0.00192924,0.51845069,-0.01578929,-0.09960385,-0.0124 9554,0.01632458,0.00854807,0.01097364,-0.00476079,-0.00490686,-0.00480 573,-0.02700916,-0.01133366,-0.01810895,0.01479185,-0.13452769,-0.0204 6530,0.00787900,-0.02490175,-0.01427386,0.00713307,-0.01732093,-0.0061 1564,-0.00021987,-0.00030279,0.00059556,0.00804620,-0.11559553,0.02752 566,-0.00123471,0.00569863,-0.00725854,0.00657825,-0.02183436,0.028350 16,0.00283135,-0.00797846,0.00608645,-0.00711370,-0.09291492,0.0049640 8,0.02491683,0.00677560,-0.01620821,-0.01083875,-0.00374353,0.00961027 ,-0.02155032,-0.00404241,0.01209671,0.00001546,0.51798443,-0.02407005, -0.01237018,-0.11040986,-0.02163454,-0.01395543,-0.01681694,0.01149645 ,0.00673845,0.01000580,-0.01388777,-0.00482619,-0.01170271,0.00679698, -0.02039046,-0.10094395,-0.00694680,0.02032010,0.01088662,0.00934054,- 0.01931078,-0.00998303,0.00459537,-0.02058541,-0.00996441,-0.00942141, 0.02703314,-0.12215735,-0.00326486,0.01762104,-0.01898963,0.00209378,- 0.00599597,0.00715779,-0.00801494,0.01588750,-0.01897205,0.02643853,0. 00506414,-0.10983482,0.01409567,0.00492139,-0.01167830,-0.01372180,-0. 00195193,0.01016984,0.02570385,0.00227131,-0.01677133,0.00040100,-0.00 047073,0.52000433||-0.00003252,-0.00002286,-0.00002648,0.00003915,-0.0 0000152,0.00003734,-0.00000365,0.00000851,0.00000168,0.00001847,0.0000 1940,0.00001683,0.00003500,-0.00009772,-0.00000792,-0.00004621,0.00004 129,0.00003939,0.00001586,0.00002543,-0.00002599,0.00000427,0.00001186 ,-0.00005443,0.00002114,-0.00000136,-0.00004014,-0.00001763,-0.0000405 0,0.00003114,-0.00001800,0.00002697,0.00001848,0.00003257,0.00000640,0 .00003581,-0.00006287,-0.00003640,0.00002820,0.00000602,0.00001747,-0. 00006251,-0.00000063,0.00004019,-0.00000288,0.00002102,-0.00001443,-0. 00001329,-0.00001198,0.00001728,0.00002478|||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 9 minutes 17.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 23:40:03 2012.