Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6372. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Oct-2014 ****************************************** %nprocshared=2 Will use up to 2 processors via shared memory. %NoSave %chk=H:\3rdyearlab\Project Section Ionic Liquids\Frequency\Freq Analysis\YC_NME3 CH2OH_FREQ_631G_DP.chk %rwf=YC_NME3CH2OH_FREQ_631G_DP.rwf Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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; ------------------- NMe3CH2OH Frequency ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.3998 0.00961 -0.0022 C 0.46541 -0.39188 -1.45572 H 0.52487 -1.47906 -1.51744 H -0.43691 -0.03867 -1.95213 H 1.35271 0.05657 -1.90272 C 0.40027 1.51018 0.10727 H -0.45695 1.89981 -0.4397 H 0.34337 1.7907 1.16032 H 1.3232 1.89529 -0.32643 C -0.90457 -0.56202 0.61493 H -0.87318 -0.30418 1.67785 H -0.82843 -1.64451 0.48491 O -2.00427 -0.08717 -0.05773 H -2.45806 0.60064 0.44784 C 1.57112 -0.56424 0.74664 H 1.52268 -0.24624 1.78891 H 1.53612 -1.65263 0.6849 H 2.49268 -0.19984 0.2923 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 7 0 0.399801 0.009613 -0.002203 2 6 0 0.465409 -0.391884 -1.455723 3 1 0 0.524874 -1.479064 -1.517440 4 1 0 -0.436907 -0.038670 -1.952127 5 1 0 1.352705 0.056573 -1.902722 6 6 0 0.400271 1.510177 0.107268 7 1 0 -0.456946 1.899809 -0.439700 8 1 0 0.343372 1.790701 1.160318 9 1 0 1.323199 1.895285 -0.326432 10 6 0 -0.904565 -0.562017 0.614925 11 1 0 -0.873182 -0.304179 1.677849 12 1 0 -0.828428 -1.644511 0.484907 13 8 0 -2.004269 -0.087169 -0.057728 14 1 0 -2.458057 0.600636 0.447840 15 6 0 1.571124 -0.564244 0.746635 16 1 0 1.522682 -0.246242 1.788912 17 1 0 1.536119 -1.652634 0.684901 18 1 0 2.492683 -0.199836 0.292304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509379 0.000000 3 H 2.127850 1.090553 0.000000 4 H 2.122408 1.088738 1.785696 0.000000 5 H 2.126547 1.090053 1.786597 1.792825 0.000000 6 C 1.504552 2.462726 3.404521 2.709410 2.657095 7 H 2.120910 2.671123 3.679983 2.458768 2.968634 8 H 2.127655 3.409141 4.230212 3.693609 3.661716 9 H 2.124511 2.691142 3.666341 3.079130 2.422070 10 C 1.552088 2.488646 2.726032 2.661269 3.437509 11 H 2.131086 3.408635 3.680324 3.665727 4.231454 12 H 2.117061 2.647477 2.422435 2.944681 3.654012 13 O 2.406658 2.854216 3.234918 2.459212 3.833267 14 H 2.952829 3.627024 4.133443 3.202124 4.510327 15 C 1.504017 2.470363 2.656609 3.404663 2.729874 16 H 2.129417 3.415654 3.667074 4.228291 3.707931 17 H 2.127533 2.705214 2.429619 3.667646 3.106577 18 H 2.123855 2.683714 2.963759 3.694041 2.486651 6 7 8 9 10 6 C 0.000000 7 H 1.088948 0.000000 8 H 1.091259 1.792337 0.000000 9 H 1.090046 1.783751 1.783655 0.000000 10 C 2.500860 2.715361 2.718471 3.447814 0.000000 11 H 2.716670 3.084612 2.477169 3.698496 1.094200 12 H 3.406519 3.681725 3.691880 4.221128 1.092929 13 O 2.891462 2.547193 3.243678 3.882572 1.373787 14 H 3.018823 2.545589 3.126001 4.071058 1.947567 15 C 2.466355 3.404705 2.687801 2.694851 2.479191 16 H 2.678197 3.673033 2.436194 3.016722 2.714680 17 H 3.409866 4.225741 3.674945 3.695383 2.674188 18 H 2.708610 3.693867 3.055360 2.477914 3.431698 11 12 13 14 15 11 H 0.000000 12 H 1.794883 0.000000 13 O 2.082950 2.025431 0.000000 14 H 2.200782 2.774482 0.966746 0.000000 15 C 2.628579 2.644490 3.695678 4.204821 0.000000 16 H 2.399137 3.030397 3.984315 4.285086 1.090786 17 H 2.934111 2.373004 3.941640 4.592044 1.090701 18 H 3.641383 3.626839 4.511961 5.017447 1.090175 16 17 18 16 H 0.000000 17 H 1.788004 0.000000 18 H 1.784066 1.783191 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 7 0 -0.399801 0.009613 0.002203 2 6 0 -0.465409 -0.391884 1.455723 3 1 0 -0.524874 -1.479064 1.517440 4 1 0 0.436907 -0.038670 1.952127 5 1 0 -1.352705 0.056573 1.902722 6 6 0 -0.400271 1.510177 -0.107268 7 1 0 0.456946 1.899809 0.439700 8 1 0 -0.343372 1.790701 -1.160318 9 1 0 -1.323199 1.895285 0.326432 10 6 0 0.904565 -0.562017 -0.614925 11 1 0 0.873182 -0.304179 -1.677849 12 1 0 0.828428 -1.644511 -0.484907 13 8 0 2.004269 -0.087169 0.057728 14 1 0 2.458057 0.600636 -0.447840 15 6 0 -1.571124 -0.564244 -0.746635 16 1 0 -1.522682 -0.246242 -1.788912 17 1 0 -1.536119 -1.652634 -0.684901 18 1 0 -2.492683 -0.199836 -0.292304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5526557 2.6806674 2.6741641 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.9107202625 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.67D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.394706943 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 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=65862020. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.99D+01 1.32D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.54D+00 2.21D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 1.23D-02 2.33D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.78D-05 4.81D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.41D-08 1.52D-05. 15 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 6.95D-12 3.35D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.21D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 288 with 57 vectors. Isotropic polarizability for W= 0.000000 51.35 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35120 -14.63755 -10.47070 -10.41275 -10.41093 Alpha occ. eigenvalues -- -10.40422 -1.24398 -1.17537 -0.92489 -0.91948 Alpha occ. eigenvalues -- -0.90394 -0.80326 -0.73454 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66940 -0.63558 -0.60345 -0.59480 -0.58371 Alpha occ. eigenvalues -- -0.57759 -0.57477 -0.57243 -0.52926 -0.48754 Alpha virt. eigenvalues -- -0.12458 -0.09722 -0.06790 -0.06446 -0.06152 Alpha virt. eigenvalues -- -0.05048 -0.02881 -0.02506 -0.01872 -0.01194 Alpha virt. eigenvalues -- 0.00015 0.00597 0.01066 0.02309 0.03735 Alpha virt. eigenvalues -- 0.04673 0.07488 0.29048 0.29676 0.30072 Alpha virt. eigenvalues -- 0.31339 0.33229 0.37272 0.42199 0.43039 Alpha virt. eigenvalues -- 0.46485 0.53792 0.54775 0.56263 0.58453 Alpha virt. eigenvalues -- 0.59623 0.62402 0.64448 0.66467 0.66781 Alpha virt. eigenvalues -- 0.68401 0.69456 0.70827 0.72210 0.73157 Alpha virt. eigenvalues -- 0.74009 0.74216 0.75658 0.77518 0.78096 Alpha virt. eigenvalues -- 0.83375 0.89918 0.99095 1.03812 1.06084 Alpha virt. eigenvalues -- 1.19253 1.26023 1.26808 1.27805 1.30660 Alpha virt. eigenvalues -- 1.31488 1.42949 1.43172 1.55249 1.60220 Alpha virt. eigenvalues -- 1.60803 1.62954 1.63728 1.64962 1.65622 Alpha virt. eigenvalues -- 1.68968 1.69910 1.72335 1.82397 1.82515 Alpha virt. eigenvalues -- 1.83683 1.85763 1.86323 1.87875 1.89283 Alpha virt. eigenvalues -- 1.90826 1.91283 1.91722 1.93143 1.93496 Alpha virt. eigenvalues -- 2.05314 2.11112 2.11923 2.14392 2.20446 Alpha virt. eigenvalues -- 2.22426 2.23133 2.27113 2.39898 2.40656 Alpha virt. eigenvalues -- 2.41756 2.44852 2.45097 2.46127 2.47679 Alpha virt. eigenvalues -- 2.48939 2.50546 2.52997 2.63699 2.66904 Alpha virt. eigenvalues -- 2.68475 2.70193 2.73472 2.74419 2.74764 Alpha virt. eigenvalues -- 2.76851 2.81844 2.97623 3.03967 3.04953 Alpha virt. eigenvalues -- 3.06831 3.21018 3.22178 3.22350 3.23883 Alpha virt. eigenvalues -- 3.25560 3.28290 3.31108 3.33361 3.79771 Alpha virt. eigenvalues -- 3.98777 4.31209 4.33466 4.34008 4.34734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962772 0.234245 -0.030270 -0.028613 -0.029281 0.224985 2 C 0.234245 4.938320 0.389060 0.389128 0.391106 -0.046589 3 H -0.030270 0.389060 0.506153 -0.021556 -0.024009 0.003872 4 H -0.028613 0.389128 -0.021556 0.473941 -0.022294 -0.003008 5 H -0.029281 0.391106 -0.024009 -0.022294 0.505062 -0.003234 6 C 0.224985 -0.046589 0.003872 -0.003008 -0.003234 4.942806 7 H -0.032478 -0.002795 0.000042 0.003210 -0.000539 0.386655 8 H -0.030468 0.003933 -0.000202 0.000014 0.000049 0.387527 9 H -0.028516 -0.003366 0.000018 -0.000306 0.003390 0.392134 10 C 0.166005 -0.039826 -0.002217 -0.005792 0.003544 -0.033165 11 H -0.039477 0.004344 -0.000023 0.000335 -0.000158 -0.005403 12 H -0.049023 -0.004816 0.003721 -0.000240 -0.000041 0.004599 13 O -0.062640 -0.004484 -0.000240 0.011000 0.000073 -0.000073 14 H 0.000503 0.000025 0.000003 -0.000287 -0.000005 0.001964 15 C 0.232356 -0.043555 -0.002706 0.003704 -0.003300 -0.042089 16 H -0.029712 0.003937 0.000042 -0.000182 -0.000008 -0.003087 17 H -0.029924 -0.003418 0.003249 0.000016 -0.000319 0.004071 18 H -0.027533 -0.002434 -0.000521 0.000008 0.003102 -0.003455 7 8 9 10 11 12 1 N -0.032478 -0.030468 -0.028516 0.166005 -0.039477 -0.049023 2 C -0.002795 0.003933 -0.003366 -0.039826 0.004344 -0.004816 3 H 0.000042 -0.000202 0.000018 -0.002217 -0.000023 0.003721 4 H 0.003210 0.000014 -0.000306 -0.005792 0.000335 -0.000240 5 H -0.000539 0.000049 0.003390 0.003544 -0.000158 -0.000041 6 C 0.386655 0.387527 0.392134 -0.033165 -0.005403 0.004599 7 H 0.498054 -0.023871 -0.021863 -0.003746 0.000186 0.000224 8 H -0.023871 0.514795 -0.023198 -0.002083 0.003612 -0.000034 9 H -0.021863 -0.023198 0.493735 0.003682 -0.000040 -0.000144 10 C -0.003746 -0.002083 0.003682 4.733953 0.386350 0.402656 11 H 0.000186 0.003612 -0.000040 0.386350 0.556340 -0.033487 12 H 0.000224 -0.000034 -0.000144 0.402656 -0.033487 0.530716 13 O 0.010602 -0.000486 0.000206 0.274658 -0.025102 -0.037694 14 H 0.000186 -0.000044 -0.000017 -0.025468 -0.011233 0.005446 15 C 0.004096 -0.003166 -0.002635 -0.035603 0.000326 -0.000518 16 H 0.000036 0.003268 -0.000390 -0.003347 0.003935 -0.000397 17 H -0.000187 0.000003 0.000011 -0.002548 -0.000738 0.004638 18 H -0.000054 -0.000340 0.002944 0.002801 -0.000067 -0.000248 13 14 15 16 17 18 1 N -0.062640 0.000503 0.232356 -0.029712 -0.029924 -0.027533 2 C -0.004484 0.000025 -0.043555 0.003937 -0.003418 -0.002434 3 H -0.000240 0.000003 -0.002706 0.000042 0.003249 -0.000521 4 H 0.011000 -0.000287 0.003704 -0.000182 0.000016 0.000008 5 H 0.000073 -0.000005 -0.003300 -0.000008 -0.000319 0.003102 6 C -0.000073 0.001964 -0.042089 -0.003087 0.004071 -0.003455 7 H 0.010602 0.000186 0.004096 0.000036 -0.000187 -0.000054 8 H -0.000486 -0.000044 -0.003166 0.003268 0.000003 -0.000340 9 H 0.000206 -0.000017 -0.002635 -0.000390 0.000011 0.002944 10 C 0.274658 -0.025468 -0.035603 -0.003347 -0.002548 0.002801 11 H -0.025102 -0.011233 0.000326 0.003935 -0.000738 -0.000067 12 H -0.037694 0.005446 -0.000518 -0.000397 0.004638 -0.000248 13 O 8.022954 0.297607 0.002115 0.000025 0.000046 -0.000081 14 H 0.297607 0.376968 -0.000083 -0.000013 0.000004 0.000003 15 C 0.002115 -0.000083 4.920479 0.389136 0.389719 0.391296 16 H 0.000025 -0.000013 0.389136 0.506212 -0.023639 -0.023196 17 H 0.000046 0.000004 0.389719 -0.023639 0.501420 -0.023138 18 H -0.000081 0.000003 0.391296 -0.023196 -0.023138 0.496902 Mulliken charges: 1 1 N -0.402929 2 C -0.202815 3 H 0.175583 4 H 0.200923 5 H 0.176864 6 C -0.208509 7 H 0.182241 8 H 0.170691 9 H 0.184355 10 C 0.180146 11 H 0.160299 12 H 0.174641 13 O -0.488485 14 H 0.354442 15 C -0.199573 16 H 0.177378 17 H 0.180735 18 H 0.184013 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402929 2 C 0.350554 6 C 0.328778 10 C 0.515087 13 O -0.134043 15 C 0.342553 APT charges: 1 1 N -0.444813 2 C 0.172525 3 H 0.047189 4 H 0.076067 5 H 0.048830 6 C 0.166066 7 H 0.061273 8 H 0.040928 9 H 0.055073 10 C 0.701914 11 H -0.001556 12 H 0.009686 13 O -0.576599 14 H 0.311755 15 C 0.181569 16 H 0.046052 17 H 0.050273 18 H 0.053770 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.444813 2 C 0.344611 6 C 0.323340 10 C 0.710043 13 O -0.264844 15 C 0.331664 Electronic spatial extent (au): = 608.4373 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4710 Y= 0.7950 Z= -1.3279 Tot= 2.1352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4050 YY= -30.0487 ZZ= -30.4796 XY= 2.8455 XZ= -3.0289 YZ= -0.3181 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2394 YY= -0.4043 ZZ= -0.8352 XY= 2.8455 XZ= -3.0289 YZ= -0.3181 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8716 YYY= 1.2339 ZZZ= 0.5222 XYY= 1.6983 XXY= 7.7977 XXZ= -7.8039 XZZ= 0.7656 YZZ= -0.3657 YYZ= -0.6031 XYZ= -1.4689 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.0345 YYYY= -175.1594 ZZZZ= -176.1255 XXXY= 22.9994 XXXZ= -16.1208 YYYX= 1.3582 YYYZ= -0.8387 ZZZX= -1.9046 ZZZY= -3.4287 XXYY= -82.1277 XXZZ= -82.6371 YYZZ= -62.5609 XXYZ= 1.0203 YYXZ= -1.2856 ZZXY= 1.5973 N-N= 2.849107202625D+02 E-N=-1.231908113861D+03 KE= 2.866398521234D+02 Exact polarizability: 53.736 1.474 50.349 -0.253 -0.351 49.980 Approx polarizability: 71.830 1.922 68.338 0.520 -0.623 68.193 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 --- -5.1260 -4.7116 -0.0006 0.0009 0.0010 2.0697 Low frequencies --- 131.4259 213.6390 255.4757 Diagonal vibrational polarizability: 23.0796413 20.7072721 9.7230723 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 -- 131.4256 213.6385 255.4757 Red. masses -- 2.1508 1.1240 2.6422 Frc consts -- 0.0219 0.0302 0.1016 IR Inten -- 5.0711 3.4122 29.4861 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 0.03 0.00 -0.01 0.01 0.01 -0.04 -0.06 2 6 -0.10 -0.04 0.02 -0.04 -0.02 0.00 0.11 -0.08 -0.06 3 1 -0.34 -0.02 0.01 0.26 -0.04 0.00 -0.01 -0.07 -0.11 4 1 -0.02 -0.23 0.03 -0.18 0.22 0.10 0.20 -0.20 -0.14 5 1 0.00 0.15 0.03 -0.21 -0.27 -0.09 0.21 0.00 0.05 6 6 0.10 -0.04 0.04 0.04 -0.01 0.02 0.11 -0.04 -0.09 7 1 0.01 -0.08 0.21 0.20 -0.06 -0.19 0.31 -0.12 -0.34 8 1 0.33 -0.03 0.05 -0.23 0.00 0.01 -0.16 -0.08 -0.11 9 1 0.03 0.01 -0.16 0.17 0.03 0.28 0.27 0.06 0.17 10 6 0.00 -0.10 0.09 0.00 -0.02 0.02 -0.01 -0.02 0.00 11 1 -0.10 -0.38 0.02 -0.02 -0.08 0.00 0.10 -0.02 -0.01 12 1 0.09 -0.08 0.38 0.02 -0.02 0.07 0.04 -0.02 -0.01 13 8 0.01 0.16 -0.12 0.00 0.05 -0.03 -0.14 0.14 0.16 14 1 -0.11 0.10 -0.32 0.03 -0.05 -0.14 0.21 -0.27 -0.08 15 6 0.00 0.04 -0.04 0.00 0.02 -0.01 -0.09 0.04 0.04 16 1 -0.02 0.20 0.01 0.22 -0.27 -0.09 -0.28 0.19 0.08 17 1 0.04 0.03 -0.20 -0.22 0.03 0.28 -0.06 0.03 -0.11 18 1 0.00 -0.06 0.03 0.00 0.33 -0.26 -0.02 -0.04 0.26 4 5 6 A A A Frequencies -- 267.9957 287.1585 341.2847 Red. masses -- 1.0685 1.1484 1.5213 Frc consts -- 0.0452 0.0558 0.1044 IR Inten -- 1.5778 0.0189 52.1717 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 0.02 0.00 2 6 -0.03 0.03 0.01 0.04 -0.02 -0.01 0.09 0.04 0.01 3 1 0.28 0.01 0.03 0.41 -0.04 -0.01 0.08 0.04 0.04 4 1 -0.19 0.30 0.10 -0.12 0.28 0.06 0.13 0.05 -0.08 5 1 -0.22 -0.22 -0.11 -0.15 -0.33 -0.09 0.13 0.07 0.06 6 6 0.00 0.02 0.01 0.05 -0.01 -0.02 -0.05 0.03 0.07 7 1 0.09 0.00 -0.13 -0.18 0.00 0.32 -0.14 0.03 0.21 8 1 -0.17 0.02 0.00 0.48 -0.03 -0.01 0.08 0.11 0.10 9 1 0.07 0.02 0.16 -0.13 -0.01 -0.41 -0.14 -0.06 -0.03 10 6 -0.01 -0.02 0.02 -0.01 0.00 -0.02 -0.07 -0.04 0.01 11 1 -0.02 -0.07 0.01 0.00 0.02 -0.01 -0.04 -0.10 0.00 12 1 -0.03 -0.01 0.06 0.01 -0.01 -0.04 -0.14 -0.03 0.05 13 8 0.01 -0.02 -0.02 -0.04 0.02 0.02 -0.08 0.01 0.01 14 1 0.08 -0.13 -0.10 -0.04 0.03 0.04 0.39 -0.59 -0.38 15 6 0.02 0.00 -0.01 -0.04 0.02 0.04 0.08 -0.02 -0.08 16 1 -0.19 0.33 0.08 -0.07 0.01 0.03 0.20 -0.07 -0.09 17 1 0.27 -0.02 -0.36 -0.09 0.02 0.05 0.09 -0.02 -0.02 18 1 0.00 -0.36 0.23 -0.01 0.07 0.07 0.02 -0.01 -0.20 7 8 9 A A A Frequencies -- 355.1722 392.4222 433.6570 Red. masses -- 2.1993 1.6893 2.5016 Frc consts -- 0.1635 0.1533 0.2772 IR Inten -- 3.7936 26.3732 3.6289 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 0.03 0.03 0.00 0.01 -0.05 -0.13 2 6 -0.13 0.04 0.02 -0.10 -0.09 -0.04 -0.02 0.15 -0.12 3 1 -0.24 0.05 0.06 -0.18 -0.09 -0.17 -0.05 0.16 0.10 4 1 -0.15 -0.02 0.10 -0.13 -0.20 0.11 -0.04 0.23 -0.14 5 1 -0.14 0.15 -0.10 -0.12 -0.09 -0.08 -0.02 0.25 -0.22 6 6 0.17 0.00 0.05 -0.07 0.04 -0.06 -0.03 -0.04 0.16 7 1 0.21 -0.17 0.09 -0.14 0.14 -0.03 -0.06 -0.16 0.30 8 1 0.27 0.03 0.06 -0.02 -0.04 -0.08 -0.02 0.27 0.25 9 1 0.21 0.13 0.02 -0.15 -0.02 -0.16 -0.04 -0.20 0.27 10 6 -0.04 0.11 -0.11 0.06 0.03 0.01 0.12 -0.07 -0.04 11 1 -0.07 0.35 -0.05 0.06 0.04 0.01 0.20 -0.14 -0.06 12 1 -0.03 0.07 -0.36 -0.01 0.03 -0.01 0.13 -0.06 0.05 13 8 -0.06 0.02 -0.02 0.10 0.01 0.00 0.05 0.02 0.03 14 1 0.16 -0.17 -0.06 0.48 -0.48 -0.31 0.10 -0.03 0.01 15 6 0.05 -0.15 0.05 -0.03 0.03 0.11 -0.13 -0.03 0.03 16 1 -0.01 -0.24 0.03 -0.12 -0.04 0.08 -0.29 -0.09 0.00 17 1 0.19 -0.14 0.15 -0.08 0.03 0.18 -0.19 -0.03 0.10 18 1 0.01 -0.24 0.04 0.04 0.10 0.18 -0.03 0.05 0.18 10 11 12 A A A Frequencies -- 448.5851 551.9690 736.7676 Red. masses -- 2.1597 3.0620 4.1925 Frc consts -- 0.2561 0.5497 1.3409 IR Inten -- 5.9843 2.2807 21.1922 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.12 -0.06 -0.20 0.02 0.02 -0.03 0.01 0.01 2 6 0.02 -0.07 -0.14 0.05 -0.01 0.04 -0.02 -0.07 0.26 3 1 0.05 -0.08 -0.34 0.20 -0.02 0.03 -0.03 -0.08 0.23 4 1 0.03 -0.16 -0.09 0.16 0.05 -0.19 -0.02 -0.06 0.26 5 1 0.03 -0.18 -0.02 0.14 -0.10 0.29 -0.04 -0.07 0.24 6 6 0.04 0.17 0.02 0.06 0.01 -0.01 -0.01 0.26 -0.02 7 1 0.06 0.07 0.06 0.15 -0.22 0.01 -0.01 0.26 -0.02 8 1 0.05 0.25 0.04 0.22 -0.03 -0.01 -0.01 0.24 -0.03 9 1 0.06 0.18 0.07 0.15 0.30 -0.06 -0.02 0.25 -0.02 10 6 -0.04 -0.05 0.08 0.02 0.11 0.10 0.22 -0.18 -0.21 11 1 0.02 -0.31 0.01 0.00 0.15 0.12 0.26 -0.17 -0.21 12 1 -0.11 -0.01 0.34 -0.01 0.11 0.08 0.22 -0.18 -0.15 13 8 -0.02 -0.03 0.00 0.18 -0.01 0.00 -0.07 0.03 0.02 14 1 -0.22 0.18 0.09 0.27 -0.17 -0.14 0.04 0.01 0.10 15 6 0.02 -0.11 0.06 -0.20 -0.10 -0.13 -0.09 -0.05 -0.06 16 1 -0.09 -0.30 0.00 -0.10 -0.08 -0.12 -0.04 -0.06 -0.07 17 1 0.22 -0.09 0.26 -0.12 -0.10 -0.13 -0.03 -0.05 -0.07 18 1 -0.02 -0.20 0.06 -0.26 -0.15 -0.21 -0.17 -0.12 -0.15 13 14 15 A A A Frequencies -- 839.2614 931.1700 981.9983 Red. masses -- 3.2659 2.4784 2.3525 Frc consts -- 1.3553 1.2661 1.3366 IR Inten -- 96.4393 22.4189 11.8535 Atom AN X Y Z X Y Z X Y Z 1 7 0.23 -0.08 -0.09 0.00 0.15 -0.15 0.11 0.12 0.14 2 6 0.03 -0.05 0.12 -0.01 -0.03 0.19 0.05 0.07 -0.06 3 1 -0.10 -0.04 0.21 -0.01 -0.04 -0.04 -0.10 0.06 -0.36 4 1 -0.07 -0.03 0.29 0.01 -0.09 0.20 -0.08 -0.17 0.34 5 1 -0.06 0.10 -0.23 -0.04 -0.08 0.17 -0.07 -0.06 -0.16 6 6 0.04 0.13 -0.02 -0.01 -0.18 -0.02 0.05 -0.10 0.06 7 1 -0.06 0.29 0.02 -0.02 -0.28 0.07 -0.07 0.38 -0.09 8 1 -0.10 0.26 0.00 0.03 0.09 0.05 -0.12 -0.36 -0.02 9 1 -0.07 -0.26 0.06 0.03 -0.17 0.06 -0.06 -0.20 -0.09 10 6 -0.18 0.09 0.11 -0.01 0.09 -0.05 0.05 -0.01 -0.03 11 1 -0.11 0.04 0.09 0.16 -0.37 -0.18 -0.01 -0.05 -0.04 12 1 -0.06 0.06 -0.01 -0.17 0.16 0.40 -0.03 0.01 0.07 13 8 0.04 -0.01 0.00 -0.01 -0.02 0.00 -0.04 0.00 -0.01 14 1 -0.12 0.04 -0.07 0.15 0.00 0.17 0.04 0.00 0.07 15 6 -0.11 -0.10 -0.12 0.02 0.04 -0.03 -0.17 -0.05 -0.07 16 1 -0.31 -0.05 -0.12 -0.24 -0.18 -0.11 0.06 -0.07 -0.07 17 1 -0.32 -0.10 -0.09 0.20 0.07 0.21 0.10 -0.03 -0.03 18 1 0.13 0.14 0.18 0.04 -0.04 0.09 -0.30 -0.18 -0.22 16 17 18 A A A Frequencies -- 1032.7784 1075.1530 1122.1639 Red. masses -- 1.2954 1.1952 1.4497 Frc consts -- 0.8141 0.8140 1.0756 IR Inten -- 20.0317 0.3263 38.0270 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.05 0.03 0.00 -0.01 0.00 0.02 0.01 0.04 2 6 0.03 -0.03 -0.04 -0.04 -0.06 -0.02 -0.07 0.06 -0.01 3 1 -0.08 -0.01 0.20 0.08 -0.05 0.39 0.17 0.03 -0.25 4 1 -0.06 0.07 0.06 0.03 0.21 -0.33 0.10 -0.08 -0.21 5 1 -0.01 0.13 -0.27 0.09 0.15 0.03 0.04 -0.17 0.45 6 6 -0.03 0.04 0.03 0.04 0.01 0.07 0.01 0.00 0.01 7 1 0.08 -0.05 -0.08 0.00 0.38 -0.13 0.00 0.07 -0.01 8 1 0.09 -0.18 -0.02 -0.09 -0.37 -0.04 -0.01 -0.05 0.00 9 1 0.03 0.29 -0.06 -0.07 -0.02 -0.15 0.00 0.01 0.00 10 6 0.00 0.09 -0.06 0.00 0.01 0.00 0.07 0.03 0.03 11 1 0.00 -0.39 -0.18 0.00 -0.03 -0.01 -0.11 0.02 0.03 12 1 -0.02 0.16 0.43 0.00 0.01 0.04 0.10 0.03 0.09 13 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.07 -0.02 -0.05 14 1 0.28 0.00 0.29 0.03 0.00 0.03 0.16 -0.02 0.18 15 6 0.00 -0.04 0.02 0.00 0.06 -0.05 0.04 -0.07 -0.06 16 1 0.14 0.14 0.08 -0.26 -0.23 -0.15 -0.29 0.07 -0.04 17 1 -0.18 -0.05 -0.15 0.23 0.08 0.26 -0.36 -0.08 -0.02 18 1 0.03 0.10 -0.04 0.01 -0.12 0.12 0.34 0.25 0.29 19 20 21 A A A Frequencies -- 1132.5506 1183.6509 1219.1429 Red. masses -- 1.2688 3.3423 1.2613 Frc consts -- 0.9589 2.7589 1.1045 IR Inten -- 6.7446 90.2439 8.2517 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.05 0.00 -0.01 -0.01 -0.01 -0.01 0.05 -0.05 2 6 0.05 -0.01 0.01 0.05 -0.07 -0.02 -0.04 -0.02 0.01 3 1 -0.10 0.00 0.02 -0.10 -0.04 0.32 0.07 -0.02 0.09 4 1 -0.06 -0.01 0.22 -0.09 0.12 0.11 0.03 0.07 -0.17 5 1 -0.03 0.05 -0.21 0.04 0.16 -0.27 0.04 0.04 0.12 6 6 -0.09 -0.02 0.05 0.01 0.00 -0.06 0.05 -0.02 0.03 7 1 0.12 -0.23 -0.12 -0.07 -0.07 0.11 -0.03 0.25 -0.04 8 1 0.18 -0.30 -0.01 -0.02 0.32 0.02 -0.10 -0.13 -0.01 9 1 0.06 0.51 -0.08 0.05 -0.13 0.11 -0.04 -0.10 -0.08 10 6 0.03 -0.03 0.03 0.22 0.10 0.22 0.02 0.04 0.00 11 1 0.18 0.14 0.07 0.28 0.33 0.28 0.47 -0.02 -0.03 12 1 -0.17 -0.04 -0.15 0.14 0.09 0.10 -0.34 0.07 0.01 13 8 -0.01 0.00 0.00 -0.19 -0.08 -0.15 -0.01 -0.01 0.01 14 1 -0.26 -0.01 -0.23 0.03 -0.12 0.04 -0.30 -0.03 -0.29 15 6 0.02 -0.01 -0.06 -0.04 0.04 0.02 0.00 -0.07 0.06 16 1 -0.24 -0.04 -0.08 0.07 -0.07 -0.01 0.22 0.22 0.16 17 1 -0.10 -0.01 0.08 0.16 0.05 0.03 -0.22 -0.10 -0.25 18 1 0.18 0.09 0.18 -0.16 -0.12 -0.09 0.01 0.15 -0.11 22 23 24 A A A Frequencies -- 1275.6835 1289.4405 1329.5620 Red. masses -- 2.0420 1.8721 1.7302 Frc consts -- 1.9579 1.8339 1.8021 IR Inten -- 5.9722 1.5622 19.4868 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.13 0.13 0.16 -0.07 -0.08 0.00 -0.13 0.13 2 6 -0.07 -0.09 -0.06 -0.09 0.04 0.02 -0.01 0.05 -0.04 3 1 0.16 -0.08 0.43 0.24 0.01 -0.17 0.02 0.04 -0.09 4 1 -0.04 0.23 -0.33 0.12 -0.11 -0.24 0.02 -0.12 0.05 5 1 0.18 0.24 0.10 0.02 -0.08 0.35 -0.02 -0.12 0.11 6 6 -0.06 -0.05 -0.09 -0.09 0.02 0.04 0.00 0.04 -0.06 7 1 -0.05 -0.35 0.12 0.14 -0.20 -0.15 -0.05 -0.11 0.13 8 1 0.16 0.36 0.03 0.22 -0.20 0.00 0.01 0.15 -0.02 9 1 0.13 0.05 0.22 0.02 0.34 -0.03 0.04 -0.10 0.14 10 6 0.00 -0.04 -0.04 -0.01 0.03 0.04 0.01 0.09 -0.06 11 1 -0.15 0.00 -0.03 0.13 -0.05 0.01 0.47 -0.24 -0.15 12 1 -0.21 -0.02 -0.03 0.13 0.01 -0.05 -0.25 0.14 0.16 13 8 0.01 0.02 0.02 -0.02 -0.01 -0.02 0.00 -0.02 0.03 14 1 -0.03 0.03 0.00 -0.01 -0.01 0.00 -0.33 -0.07 -0.34 15 6 -0.05 -0.04 -0.03 -0.08 0.04 0.05 0.00 0.06 -0.05 16 1 0.02 0.06 0.01 0.28 -0.11 0.02 -0.10 -0.16 -0.12 17 1 -0.03 -0.03 -0.01 0.28 0.05 -0.09 0.09 0.07 0.22 18 1 -0.01 0.03 -0.01 -0.26 -0.15 -0.18 0.02 -0.17 0.16 25 26 27 A A A Frequencies -- 1396.9595 1433.2740 1444.6877 Red. masses -- 1.1759 1.1979 1.1431 Frc consts -- 1.3521 1.4499 1.4056 IR Inten -- 17.1790 2.9920 6.6382 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.03 -0.01 -0.02 0.05 0.04 0.00 -0.03 0.02 2 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.06 3 1 0.00 -0.01 0.00 0.02 -0.02 -0.06 -0.01 -0.03 -0.33 4 1 -0.03 0.05 0.01 0.01 0.07 -0.07 0.17 0.10 -0.34 5 1 0.03 0.05 0.01 0.00 0.09 -0.09 -0.14 0.09 -0.33 6 6 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.08 0.00 7 1 -0.01 0.04 -0.02 0.02 -0.08 0.02 -0.17 0.41 -0.08 8 1 -0.01 0.04 0.02 0.03 -0.06 -0.02 0.02 0.39 0.12 9 1 0.02 0.07 -0.03 -0.02 -0.10 0.05 0.18 0.41 -0.03 10 6 0.03 0.06 -0.04 -0.09 0.00 0.02 0.00 0.00 0.00 11 1 -0.38 -0.08 -0.07 0.58 -0.17 -0.04 0.04 -0.01 0.00 12 1 0.63 0.06 0.18 0.58 -0.09 -0.23 -0.06 0.00 0.00 13 8 -0.01 -0.05 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 14 1 -0.40 -0.14 -0.43 0.10 0.00 0.08 0.03 0.00 0.01 15 6 0.00 -0.01 0.00 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 16 1 -0.02 0.05 0.02 0.12 0.17 0.04 0.04 0.00 0.00 17 1 0.05 -0.01 -0.02 0.12 -0.01 0.16 0.05 0.01 0.04 18 1 0.02 0.10 -0.04 0.13 0.13 0.14 0.02 0.00 0.05 28 29 30 A A A Frequencies -- 1451.8499 1486.0853 1495.8998 Red. masses -- 1.1446 1.0445 1.0609 Frc consts -- 1.4215 1.3591 1.3987 IR Inten -- 9.2357 0.1069 5.3045 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.02 0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.01 -0.02 0.05 -0.03 -0.03 0.00 -0.02 0.01 -0.02 3 1 0.02 -0.03 -0.28 0.34 -0.05 -0.20 0.21 0.01 0.15 4 1 0.12 0.13 -0.29 -0.15 0.01 0.21 0.00 -0.24 0.13 5 1 -0.08 0.14 -0.28 0.22 0.41 0.03 0.02 0.04 0.01 6 6 0.00 0.04 -0.01 0.02 -0.01 0.02 -0.02 -0.02 0.01 7 1 0.07 -0.22 0.06 0.10 -0.14 -0.02 0.03 0.17 -0.19 8 1 0.02 -0.18 -0.06 -0.31 0.18 0.05 0.21 0.13 0.06 9 1 -0.07 -0.20 0.06 -0.13 0.08 -0.37 0.02 0.01 0.05 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 11 1 0.06 -0.04 -0.01 0.00 -0.02 0.00 0.01 -0.10 -0.01 12 1 0.10 0.00 -0.02 0.01 0.00 -0.02 0.03 -0.01 -0.10 13 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.03 -0.01 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 15 6 0.06 0.03 0.03 0.00 0.02 -0.02 0.05 -0.01 -0.01 16 1 -0.37 -0.18 -0.06 0.22 -0.08 -0.03 -0.23 0.44 0.12 17 1 -0.37 -0.01 -0.20 -0.24 0.01 0.04 -0.22 0.01 0.44 18 1 -0.21 -0.22 -0.29 0.00 -0.28 0.21 -0.20 -0.23 -0.31 31 32 33 A A A Frequencies -- 1501.2758 1503.6032 1513.5228 Red. masses -- 1.1038 1.0833 1.0895 Frc consts -- 1.4657 1.4430 1.4705 IR Inten -- 3.4949 1.1652 25.7051 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.02 2 6 0.02 -0.01 -0.04 -0.02 0.02 -0.03 0.01 0.03 -0.01 3 1 -0.26 0.01 -0.01 0.28 0.01 0.22 -0.19 0.04 0.30 4 1 -0.24 0.30 0.21 0.01 -0.32 0.17 0.14 -0.13 -0.16 5 1 0.19 -0.06 0.37 0.02 0.04 0.01 -0.19 -0.36 -0.02 6 6 -0.02 -0.04 0.00 0.02 -0.03 -0.02 0.01 -0.02 0.02 7 1 -0.02 0.28 -0.21 -0.26 0.08 0.34 0.14 -0.13 -0.12 8 1 0.27 0.17 0.08 -0.30 -0.03 -0.03 -0.20 0.26 0.07 9 1 0.08 0.06 0.11 0.18 0.34 0.01 -0.13 0.06 -0.36 10 6 -0.04 0.00 0.00 -0.03 0.00 0.01 -0.04 -0.03 -0.03 11 1 0.17 -0.03 -0.01 0.14 -0.04 -0.01 0.20 0.31 0.06 12 1 0.15 -0.02 -0.04 0.13 -0.03 -0.06 0.18 0.01 0.32 13 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.03 0.00 0.03 0.05 -0.01 0.03 0.01 0.00 0.00 15 6 0.03 0.03 0.03 0.02 0.01 0.03 0.01 0.01 0.00 16 1 -0.07 -0.28 -0.08 -0.28 -0.19 -0.05 -0.01 -0.02 -0.01 17 1 -0.23 0.00 -0.26 0.04 -0.01 -0.27 -0.16 0.00 0.01 18 1 -0.05 -0.15 -0.01 -0.04 0.14 -0.20 -0.05 -0.14 -0.01 34 35 36 A A A Frequencies -- 1521.3599 1530.2530 1540.4696 Red. masses -- 1.0549 1.0763 1.0732 Frc consts -- 1.4386 1.4850 1.5005 IR Inten -- 32.9708 17.1792 51.0646 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 -0.03 -0.02 0.00 0.00 0.03 -0.02 -0.02 2 6 0.00 0.01 0.00 -0.02 0.00 0.01 0.01 -0.02 0.01 3 1 0.01 0.02 0.18 0.36 -0.02 -0.04 -0.17 -0.02 -0.22 4 1 0.11 -0.17 -0.07 0.02 -0.22 0.10 -0.14 0.32 0.03 5 1 -0.12 -0.13 -0.09 0.04 0.25 -0.13 0.13 0.05 0.19 6 6 0.00 0.00 -0.02 -0.02 0.01 0.00 0.01 0.01 -0.02 7 1 -0.19 0.11 0.20 0.03 0.14 -0.16 -0.20 -0.03 0.33 8 1 0.06 -0.23 -0.07 0.34 -0.04 0.00 -0.20 -0.22 -0.08 9 1 0.16 0.06 0.28 0.02 -0.17 0.22 0.14 0.19 0.11 10 6 0.00 0.00 0.01 -0.03 -0.04 -0.05 -0.03 -0.03 -0.03 11 1 -0.09 -0.04 -0.01 0.12 0.45 0.08 0.09 0.33 0.06 12 1 0.09 -0.01 -0.05 0.06 0.03 0.46 0.03 0.02 0.34 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.02 -0.03 0.00 0.00 -0.01 0.03 0.00 0.01 15 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 16 1 0.40 -0.08 -0.02 0.03 -0.11 -0.03 -0.03 0.27 0.07 17 1 -0.39 0.00 0.04 0.06 0.00 -0.12 -0.03 0.01 0.29 18 1 0.00 -0.41 0.34 0.07 0.08 0.07 -0.08 -0.09 -0.11 37 38 39 A A A Frequencies -- 3073.8813 3085.2948 3088.5346 Red. masses -- 1.0558 1.0315 1.0312 Frc consts -- 5.8778 5.7854 5.7956 IR Inten -- 9.0687 1.7627 2.2294 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 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 0.01 0.01 -0.02 3 1 0.00 -0.04 0.00 0.00 0.09 0.00 -0.02 -0.35 0.01 4 1 0.02 0.01 0.01 -0.05 -0.02 -0.03 0.23 0.09 0.12 5 1 -0.02 0.01 0.01 0.06 -0.03 -0.03 -0.27 0.14 0.13 6 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.03 -0.01 7 1 0.02 0.01 0.02 -0.17 -0.07 -0.11 -0.31 -0.14 -0.20 8 1 0.00 0.01 -0.05 -0.02 -0.07 0.28 -0.03 -0.12 0.49 9 1 -0.03 0.01 0.02 0.20 -0.08 -0.10 0.37 -0.15 -0.17 10 6 -0.01 -0.03 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.02 -0.20 0.74 0.00 0.03 -0.11 0.00 -0.01 0.05 12 1 0.04 0.59 -0.09 -0.01 -0.08 0.01 0.00 0.06 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.00 0.01 0.03 0.02 0.02 -0.01 -0.01 -0.01 16 1 0.01 0.04 -0.12 0.03 0.16 -0.50 -0.01 -0.05 0.15 17 1 0.01 -0.12 0.01 0.02 -0.51 0.03 -0.01 0.18 -0.01 18 1 -0.08 0.04 0.04 -0.41 0.17 0.21 0.13 -0.05 -0.07 40 41 42 A A A Frequencies -- 3094.5978 3145.9234 3181.9013 Red. masses -- 1.0329 1.1152 1.1084 Frc consts -- 5.8282 6.5027 6.6119 IR Inten -- 1.2490 4.3032 0.0247 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.01 -0.02 -0.01 3 1 0.03 0.51 -0.02 0.00 -0.02 0.00 0.01 0.17 -0.01 4 1 -0.34 -0.14 -0.18 -0.01 0.00 -0.01 0.02 0.00 0.01 5 1 0.39 -0.20 -0.19 0.03 -0.01 -0.02 -0.13 0.07 0.06 6 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 0.01 0.06 7 1 -0.18 -0.08 -0.12 0.01 0.00 0.00 -0.11 -0.04 -0.06 8 1 -0.02 -0.08 0.30 0.00 0.00 0.02 0.02 0.13 -0.51 9 1 0.21 -0.08 -0.10 -0.03 0.01 0.01 0.45 -0.18 -0.20 10 6 0.00 0.00 -0.01 0.00 -0.08 0.06 0.00 0.00 0.00 11 1 0.00 -0.03 0.12 -0.01 0.15 -0.58 0.00 0.00 0.00 12 1 0.00 0.08 -0.01 0.05 0.78 -0.10 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 15 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 0.03 -0.05 16 1 -0.01 -0.06 0.19 0.00 -0.02 0.05 -0.03 -0.14 0.46 17 1 -0.01 0.19 -0.01 0.00 -0.04 0.00 0.02 -0.33 0.01 18 1 0.15 -0.06 -0.07 0.00 0.00 0.00 -0.15 0.07 0.07 43 44 45 A A A Frequencies -- 3184.4223 3186.2775 3189.6062 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6233 6.6319 6.6427 IR Inten -- 1.1379 0.4863 0.8664 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.02 -0.05 -0.01 0.03 -0.07 -0.02 3 1 0.01 0.09 0.00 0.03 0.42 -0.02 0.04 0.55 -0.02 4 1 0.02 0.01 0.01 0.04 0.01 0.02 0.08 0.02 0.04 5 1 -0.09 0.04 0.04 -0.32 0.16 0.15 -0.42 0.21 0.21 6 6 0.02 -0.01 -0.05 -0.01 0.00 0.02 0.01 0.00 -0.03 7 1 0.08 0.03 0.04 -0.03 -0.01 -0.01 0.08 0.03 0.04 8 1 -0.02 -0.10 0.39 0.01 0.04 -0.14 -0.01 -0.05 0.19 9 1 -0.33 0.13 0.15 0.11 -0.05 -0.05 -0.15 0.06 0.07 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.04 0.00 0.01 -0.03 0.00 0.00 -0.01 12 1 0.00 -0.05 0.01 0.00 0.03 0.00 0.00 0.03 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.07 -0.03 -0.05 0.02 0.06 0.03 -0.04 -0.02 16 1 -0.03 -0.12 0.42 0.02 0.14 -0.42 0.00 -0.04 0.10 17 1 0.03 -0.64 0.04 0.00 -0.14 0.02 -0.01 0.32 -0.02 18 1 0.18 -0.06 -0.10 0.53 -0.22 -0.27 -0.39 0.15 0.20 46 47 48 A A A Frequencies -- 3199.2004 3206.1510 3824.9534 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6827 6.7124 9.2044 IR Inten -- 0.1508 0.3595 105.3490 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.01 0.01 -0.09 -0.03 -0.02 0.00 0.00 0.00 3 1 0.00 -0.10 0.00 0.00 0.26 -0.01 0.00 0.00 0.00 4 1 -0.18 -0.07 -0.10 0.69 0.27 0.37 0.00 0.00 0.00 5 1 -0.07 0.04 0.03 0.33 -0.18 -0.17 0.00 0.00 0.00 6 6 -0.08 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 7 1 0.64 0.28 0.41 0.17 0.07 0.11 0.00 0.00 0.00 8 1 -0.02 -0.06 0.23 0.00 -0.01 0.05 0.00 0.00 0.00 9 1 0.38 -0.16 -0.19 0.11 -0.04 -0.05 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.03 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 -0.71 0.52 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.41504 673.24323 674.88049 X 0.99973 0.01434 -0.01855 Y -0.02117 0.89214 -0.45127 Z 0.01008 0.45154 0.89220 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21849 0.12865 0.12834 Rotational constants (GHZ): 4.55266 2.68067 2.67416 Zero-point vibrational energy 443264.8 (Joules/Mol) 105.94284 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 189.09 307.38 367.57 385.59 413.16 (Kelvin) 491.03 511.01 564.61 623.93 645.41 794.16 1060.04 1207.51 1339.74 1412.87 1485.94 1546.90 1614.54 1629.49 1703.01 1754.07 1835.42 1855.22 1912.94 2009.91 2062.16 2078.58 2088.89 2138.14 2152.26 2160.00 2163.35 2177.62 2188.89 2201.69 2216.39 4422.62 4439.05 4443.71 4452.43 4526.28 4578.04 4581.67 4584.34 4589.13 4602.93 4612.93 5503.25 Zero-point correction= 0.168831 (Hartree/Particle) Thermal correction to Energy= 0.176521 Thermal correction to Enthalpy= 0.177465 Thermal correction to Gibbs Free Energy= 0.138218 Sum of electronic and zero-point Energies= -289.225876 Sum of electronic and thermal Energies= -289.218186 Sum of electronic and thermal Enthalpies= -289.217242 Sum of electronic and thermal Free Energies= -289.256489 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.769 28.606 82.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.690 Vibrational 108.991 22.645 16.505 Vibration 1 0.612 1.922 2.925 Vibration 2 0.644 1.820 2.012 Vibration 3 0.666 1.754 1.692 Vibration 4 0.673 1.732 1.609 Vibration 5 0.684 1.698 1.491 Vibration 6 0.721 1.593 1.206 Vibration 7 0.731 1.565 1.143 Vibration 8 0.760 1.486 0.991 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.364 0.800 Vibration 11 0.907 1.135 0.540 Q Log10(Q) Ln(Q) Total Bot 0.265592D-63 -63.575785 -146.388655 Total V=0 0.120437D+15 14.080760 32.422148 Vib (Bot) 0.520128D-76 -76.283890 -175.650148 Vib (Bot) 1 0.155063D+01 0.190507 0.438660 Vib (Bot) 2 0.928318D+00 -0.032303 -0.074381 Vib (Bot) 3 0.761954D+00 -0.118071 -0.271869 Vib (Bot) 4 0.721871D+00 -0.141540 -0.325908 Vib (Bot) 5 0.666978D+00 -0.175888 -0.404998 Vib (Bot) 6 0.543634D+00 -0.264693 -0.609478 Vib (Bot) 7 0.517713D+00 -0.285911 -0.658335 Vib (Bot) 8 0.456700D+00 -0.340369 -0.783728 Vib (Bot) 9 0.400640D+00 -0.397245 -0.914691 Vib (Bot) 10 0.382723D+00 -0.417115 -0.960443 Vib (Bot) 11 0.283776D+00 -0.547024 -1.259569 Vib (V=0) 0.235861D+02 1.372655 3.160655 Vib (V=0) 1 0.212925D+01 0.328226 0.755768 Vib (V=0) 2 0.155441D+01 0.191565 0.441094 Vib (V=0) 3 0.141136D+01 0.149637 0.344553 Vib (V=0) 4 0.137812D+01 0.139288 0.320722 Vib (V=0) 5 0.133358D+01 0.125020 0.287869 Vib (V=0) 6 0.123861D+01 0.092933 0.213986 Vib (V=0) 7 0.121974D+01 0.086267 0.198638 Vib (V=0) 8 0.117718D+01 0.070844 0.163123 Vib (V=0) 9 0.114071D+01 0.057176 0.131653 Vib (V=0) 10 0.112966D+01 0.052949 0.121921 Vib (V=0) 11 0.107492D+01 0.031375 0.072243 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151922D+06 5.181621 11.931123 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000212850 0.000079687 -0.000047470 2 6 -0.000012871 0.000014380 0.000038437 3 1 0.000000441 0.000010038 0.000008872 4 1 0.000006687 -0.000005039 -0.000000763 5 1 -0.000005645 0.000000213 -0.000001201 6 6 0.000001249 -0.000078299 0.000015095 7 1 0.000003443 0.000011618 -0.000004266 8 1 0.000001095 -0.000007342 -0.000012180 9 1 -0.000012934 0.000006182 -0.000009163 10 6 -0.000142841 -0.000068553 0.000079496 11 1 -0.000004768 0.000011603 -0.000028045 12 1 0.000000799 0.000031619 -0.000017209 13 8 -0.000001546 -0.000036978 0.000007470 14 1 0.000016030 0.000010889 0.000000948 15 6 -0.000076736 0.000017899 -0.000040282 16 1 0.000005385 -0.000007350 -0.000001424 17 1 0.000009734 0.000007889 0.000001005 18 1 -0.000000372 0.000001543 0.000010679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212850 RMS 0.000044455 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 --- 0.00122 0.00272 0.00290 0.00329 0.00575 Eigenvalues --- 0.01019 0.01060 0.01628 0.01669 0.01741 Eigenvalues --- 0.04726 0.05467 0.06012 0.06271 0.06374 Eigenvalues --- 0.06515 0.06743 0.06807 0.07739 0.07886 Eigenvalues --- 0.10824 0.11007 0.11112 0.11238 0.11615 Eigenvalues --- 0.12582 0.13417 0.16529 0.19479 0.19819 Eigenvalues --- 0.21604 0.25295 0.41592 0.42429 0.44422 Eigenvalues --- 0.50258 0.62212 0.67007 0.68205 0.77018 Eigenvalues --- 0.78038 0.82654 0.87216 0.90549 0.92421 Eigenvalues --- 0.93053 0.96034 1.12676 Angle between quadratic step and forces= 78.84 degrees. Linear search not attempted -- first point. TrRot= -0.000067 -0.000167 0.000064 0.000026 0.000016 0.000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.75551 0.00021 0.00000 0.00047 0.00040 0.75592 Y1 0.01817 0.00008 0.00000 0.00023 0.00011 0.01827 Z1 -0.00416 -0.00005 0.00000 -0.00006 -0.00001 -0.00418 X2 0.87950 -0.00001 0.00000 -0.00014 -0.00021 0.87928 Y2 -0.74055 0.00001 0.00000 0.00016 0.00004 -0.74051 Z2 -2.75092 0.00004 0.00000 0.00020 0.00025 -2.75067 X3 0.99187 0.00000 0.00000 -0.00027 -0.00024 0.99163 Y3 -2.79503 0.00001 0.00000 0.00018 0.00006 -2.79496 Z3 -2.86755 0.00001 0.00000 0.00034 0.00038 -2.86716 X4 -0.82563 0.00001 0.00000 -0.00026 -0.00039 -0.82602 Y4 -0.07308 -0.00001 0.00000 0.00007 -0.00014 -0.07322 Z4 -3.68899 0.00000 0.00000 0.00038 0.00046 -3.68852 X5 2.55624 -0.00001 0.00000 -0.00031 -0.00044 2.55580 Y5 0.10691 0.00000 0.00000 -0.00004 -0.00007 0.10683 Z5 -3.59562 0.00000 0.00000 -0.00034 -0.00032 -3.59594 X6 0.75640 0.00000 0.00000 0.00038 0.00016 0.75656 Y6 2.85382 -0.00008 0.00000 -0.00016 -0.00029 2.85353 Z6 0.20271 0.00002 0.00000 0.00006 0.00011 0.20281 X7 -0.86350 0.00000 0.00000 -0.00034 -0.00061 -0.86412 Y7 3.59012 0.00001 0.00000 0.00005 -0.00017 3.58995 Z7 -0.83091 0.00000 0.00000 0.00125 0.00133 -0.82958 X8 0.64888 0.00000 0.00000 0.00194 0.00173 0.65061 Y8 3.38393 -0.00001 0.00000 -0.00014 -0.00028 3.38366 Z8 2.19268 -0.00001 0.00000 0.00010 0.00015 2.19284 X9 2.50048 -0.00001 0.00000 -0.00054 -0.00081 2.49968 Y9 3.58157 0.00001 0.00000 0.00034 0.00030 3.58187 Z9 -0.61687 -0.00001 0.00000 -0.00146 -0.00144 -0.61831 X10 -1.70938 -0.00014 0.00000 -0.00063 -0.00062 -1.71000 Y10 -1.06206 -0.00007 0.00000 -0.00002 -0.00028 -1.06234 Z10 1.16204 0.00008 0.00000 0.00052 0.00062 1.16266 X11 -1.65007 0.00000 0.00000 -0.00053 -0.00051 -1.65059 Y11 -0.57482 0.00001 0.00000 0.00132 0.00106 -0.57375 Z11 3.17068 -0.00003 0.00000 0.00011 0.00020 3.17088 X12 -1.56550 0.00000 0.00000 0.00013 0.00024 -1.56526 Y12 -3.10768 0.00003 0.00000 0.00011 -0.00014 -3.10781 Z12 0.91634 -0.00002 0.00000 0.00101 0.00110 0.91744 X13 -3.78752 0.00000 0.00000 -0.00074 -0.00080 -3.78832 Y13 -0.16473 -0.00004 0.00000 -0.00163 -0.00200 -0.16672 Z13 -0.10909 0.00001 0.00000 0.00015 0.00027 -0.10882 X14 -4.64505 0.00002 0.00000 0.00196 0.00185 -4.64320 Y14 1.13504 0.00001 0.00000 0.00247 0.00206 1.13709 Z14 0.84629 0.00000 0.00000 -0.00295 -0.00281 0.84349 X15 2.96899 -0.00008 0.00000 -0.00006 -0.00005 2.96894 Y15 -1.06627 0.00002 0.00000 0.00001 0.00000 -1.06627 Z15 1.41094 -0.00004 0.00000 -0.00018 -0.00017 1.41077 X16 2.87745 0.00001 0.00000 -0.00134 -0.00133 2.87613 Y16 -0.46533 -0.00001 0.00000 -0.00235 -0.00236 -0.46769 Z16 3.38055 0.00000 0.00000 0.00048 0.00050 3.38105 X17 2.90284 0.00001 0.00000 0.00137 0.00149 2.90433 Y17 -3.12303 0.00001 0.00000 0.00011 0.00010 -3.12293 Z17 1.29428 0.00000 0.00000 -0.00242 -0.00241 1.29187 X18 4.71049 0.00000 0.00000 0.00018 0.00014 4.71063 Y18 -0.37764 0.00000 0.00000 0.00191 0.00199 -0.37564 Z18 0.55237 0.00001 0.00000 0.00180 0.00179 0.55416 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002809 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-2.397117D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP60|Freq|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)| YRC12|23-Oct-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||NMe3CH2OH Frequency||1,1|N,0.399801,0.009613,-0.0022 03|C,0.465409,-0.391884,-1.455723|H,0.524874,-1.479064,-1.51744|H,-0.4 36907,-0.03867,-1.952127|H,1.352705,0.056573,-1.902722|C,0.400271,1.51 0177,0.107268|H,-0.456946,1.899809,-0.4397|H,0.343372,1.790701,1.16031 8|H,1.323199,1.895285,-0.326432|C,-0.904565,-0.562017,0.614925|H,-0.87 3182,-0.304179,1.677849|H,-0.828428,-1.644511,0.484907|O,-2.004269,-0. 087169,-0.057728|H,-2.458057,0.600636,0.44784|C,1.571124,-0.564244,0.7 46635|H,1.522682,-0.246242,1.788912|H,1.536119,-1.652634,0.684901|H,2. 492683,-0.199836,0.292304||Version=EM64W-G09RevD.01|State=1-A|HF=-289. 3947069|RMSD=3.612e-009|RMSF=4.445e-005|ZeroPoint=0.1688307|Thermal=0. 1765209|Dipole=0.5787258,0.3127912,0.5224412|DipoleDeriv=-0.5514129,0. 0004104,0.0104836,-0.093756,-0.385866,0.0179483,0.0897768,0.0153068,-0 .3971605,0.0406111,0.0075329,-0.0307993,-0.0069503,0.0960811,0.1028114 ,-0.0402143,0.0985338,0.3808831,0.1082089,0.0012803,0.0067928,0.005096 8,-0.0188321,-0.0049503,-0.0001803,0.0509814,0.0521896,0.0639748,0.032 0363,-0.0388668,0.0489644,0.0828252,0.0045088,-0.0026103,-0.01358,0.08 14011,0.0138809,-0.0498388,0.0367832,-0.0613059,0.0682087,0.0038114,-0 .0070802,-0.0213001,0.0643999,0.0329217,-0.0041701,-0.0012519,0.015609 6,0.392529,0.0371582,0.0067819,0.0444981,0.0727475,0.0386965,0.0478999 ,-0.0512165,-0.0011953,0.0701109,-0.0186235,-0.0503478,0.0004213,0.075 0107,0.1027645,0.0026637,0.0149235,-0.0001232,0.0529571,0.0311151,0.00 92839,-0.025879,-0.0329382,0.0129633,-0.0260621,0.0484185,0.018602,0.0 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,-0.00000100,0.00000037,-0.00000154,-0.00001068|||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 17 minutes 47.0 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 23 15:06:10 2014.