Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106056/Gau-12950.inp" -scrdir="/home/scan-user-1/run/106056/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12951. 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: ES64L-G09RevD.01 24-Apr-2013 16-Feb-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8813871.cx1b/rwf ----------------------------------------------------------------- # 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; -------------------- NME3CN freq analysis -------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.5191 0.41909 0. C 1.0068 0.45759 0. H 1.32681 1.00849 0.8888 H 1.32681 1.00849 -0.8888 C -1.0216 -0.29381 1.2375 H -0.6616 0.23609 2.1199 H -2.1111 -0.28911 1.2162 H -0.6488 -1.31781 1.2335 C -1.0216 1.84469 0. H -0.658 2.35049 -0.8949 H -2.1111 1.82649 0. H -0.658 2.35049 0.8949 C -1.0216 -0.29381 -1.2375 H -0.6488 -1.31781 -1.2335 H -2.1111 -0.28911 -1.2162 H -0.6616 0.23609 -2.1199 C 1.58111 -0.88451 0. N 2.01591 -1.95961 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.519095 0.419089 0.000000 2 6 0 1.006805 0.457589 0.000000 3 1 0 1.326805 1.008489 0.888800 4 1 0 1.326805 1.008489 -0.888800 5 6 0 -1.021595 -0.293811 1.237500 6 1 0 -0.661595 0.236089 2.119900 7 1 0 -2.111095 -0.289111 1.216200 8 1 0 -0.648795 -1.317811 1.233500 9 6 0 -1.021595 1.844689 0.000000 10 1 0 -0.657995 2.350489 -0.894900 11 1 0 -2.111095 1.826489 0.000000 12 1 0 -0.657995 2.350489 0.894900 13 6 0 -1.021595 -0.293811 -1.237500 14 1 0 -0.648795 -1.317811 -1.233500 15 1 0 -2.111095 -0.289111 -1.216200 16 1 0 -0.661595 0.236089 -2.119900 17 6 0 1.581105 -0.884511 0.000000 18 7 0 2.015905 -1.959611 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526386 0.000000 3 H 2.131831 1.093552 0.000000 4 H 2.131831 1.093552 1.777600 0.000000 5 C 1.513981 2.492070 2.707870 3.425218 0.000000 6 H 2.132550 2.706769 2.462914 3.688172 1.090424 7 H 2.124889 3.428995 3.689189 4.234849 1.089718 8 H 2.134283 2.722972 3.071398 3.717368 1.089758 9 C 1.511569 2.457326 2.646541 2.646541 2.470747 10 H 2.133177 2.674972 2.986968 2.395920 3.416381 11 H 2.124909 3.405171 3.643933 3.643933 2.685906 12 H 2.133177 2.674972 2.395920 2.986968 2.691078 13 C 1.513981 2.492070 3.425218 2.707870 2.475000 14 H 2.134283 2.722972 3.717368 3.071398 2.700629 15 H 2.124889 3.428995 4.234849 3.689189 2.684712 16 H 2.132550 2.706769 3.688172 2.462914 3.417971 17 C 2.471885 1.459813 2.106676 2.106676 2.941833 18 N 3.476268 2.619378 3.174026 3.174026 3.678682 6 7 8 9 10 6 H 0.000000 7 H 1.787053 0.000000 8 H 1.788987 1.787972 0.000000 9 C 2.685362 2.686867 3.414954 0.000000 10 H 3.682352 3.679094 4.241061 1.090360 0.000000 11 H 3.020662 2.440268 3.680552 1.089652 1.785195 12 H 2.443630 3.030218 3.683905 1.090360 1.789800 13 C 3.417971 2.684712 2.700629 2.470747 2.691078 14 H 3.695952 3.032750 2.467000 3.414954 3.683905 15 H 3.675112 2.432400 3.032750 2.686867 3.030218 16 H 4.239800 3.675112 3.695952 2.685362 2.443630 17 C 3.283203 3.932682 2.584903 3.771284 4.034804 18 N 4.060059 4.615392 3.005671 4.868173 5.150490 11 12 13 14 15 11 H 0.000000 12 H 1.785195 0.000000 13 C 2.685906 3.416381 0.000000 14 H 3.680552 4.241061 1.089758 0.000000 15 H 2.440268 3.679094 1.089718 1.787972 0.000000 16 H 3.020662 3.682352 1.090424 1.788987 1.787053 17 C 4.580596 4.034804 2.941833 2.584903 3.932682 18 N 5.600597 5.150490 3.678682 3.005671 4.615392 16 17 18 16 H 0.000000 17 C 3.283203 0.000000 18 N 4.060059 1.159694 0.000000 Stoichiometry C5H11N2(1+) Framework group CS[SG(C3HN2),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.519095 0.419089 0.000000 2 6 0 1.006805 0.457589 0.000000 3 1 0 1.326805 1.008489 0.888800 4 1 0 1.326805 1.008489 -0.888800 5 6 0 -1.021595 -0.293811 1.237500 6 1 0 -0.661595 0.236089 2.119900 7 1 0 -2.111095 -0.289111 1.216200 8 1 0 -0.648795 -1.317811 1.233500 9 6 0 -1.021595 1.844689 0.000000 10 1 0 -0.657995 2.350489 -0.894900 11 1 0 -2.111095 1.826489 0.000000 12 1 0 -0.657995 2.350489 0.894900 13 6 0 -1.021595 -0.293811 -1.237500 14 1 0 -0.648795 -1.317811 -1.233500 15 1 0 -2.111095 -0.289111 -1.216200 16 1 0 -0.661595 0.236089 -2.119900 17 6 0 1.581105 -0.884511 0.000000 18 7 0 2.015905 -1.959611 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4764914 1.7564027 1.7396998 Standard basis: 6-31G(d,p) (6D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 61 symmetry adapted cartesian basis functions of A" symmetry. There are 99 symmetry adapted basis functions of A' symmetry. There are 61 symmetry adapted basis functions of A" symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9034057654 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+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= 160 RedAO= T EigKep= 1.55D-03 NBF= 99 61 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 99 61 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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. 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") (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') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=124719753. 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) = -306.393762117 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 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 symmetry-blocked form, NReq=124629429. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 9.21D-15 2.56D-09 XBig12= 4.87D+01 3.12D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 9.21D-15 2.56D-09 XBig12= 8.75D+00 6.82D-01. 39 vectors produced by pass 2 Test12= 9.21D-15 2.56D-09 XBig12= 1.11D-01 5.79D-02. 39 vectors produced by pass 3 Test12= 9.21D-15 2.56D-09 XBig12= 6.98D-04 7.19D-03. 39 vectors produced by pass 4 Test12= 9.21D-15 2.56D-09 XBig12= 1.39D-06 2.04D-04. 25 vectors produced by pass 5 Test12= 9.21D-15 2.56D-09 XBig12= 1.19D-09 6.66D-06. 4 vectors produced by pass 6 Test12= 9.21D-15 2.56D-09 XBig12= 8.34D-13 1.68D-07. 2 vectors produced by pass 7 Test12= 9.21D-15 2.56D-09 XBig12= 7.73D-16 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 226 with 39 vectors. Isotropic polarizability for W= 0.000000 59.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") 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') (A") (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.66834 -14.51518 -10.47139 -10.42985 -10.42457 Alpha occ. eigenvalues -- -10.42456 -10.40309 -1.21467 -1.07873 -0.97240 Alpha occ. eigenvalues -- -0.94004 -0.93737 -0.83533 -0.74402 -0.72366 Alpha occ. eigenvalues -- -0.71781 -0.66917 -0.65223 -0.61723 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59331 -0.59175 -0.59113 -0.52555 Alpha occ. eigenvalues -- -0.50890 -0.50046 Alpha virt. eigenvalues -- -0.18185 -0.14121 -0.12381 -0.08299 -0.07810 Alpha virt. eigenvalues -- -0.07107 -0.06116 -0.04148 -0.03693 -0.03559 Alpha virt. eigenvalues -- -0.02099 -0.02023 -0.01669 0.00412 0.01291 Alpha virt. eigenvalues -- 0.02381 0.03355 0.03899 0.17189 0.27893 Alpha virt. eigenvalues -- 0.27959 0.28844 0.29389 0.34991 0.36060 Alpha virt. eigenvalues -- 0.39368 0.41892 0.44265 0.47142 0.49043 Alpha virt. eigenvalues -- 0.51997 0.52643 0.54754 0.57852 0.58817 Alpha virt. eigenvalues -- 0.60938 0.61919 0.63650 0.64204 0.66895 Alpha virt. eigenvalues -- 0.68195 0.68247 0.69547 0.71484 0.72655 Alpha virt. eigenvalues -- 0.73283 0.74517 0.77620 0.77826 0.80148 Alpha virt. eigenvalues -- 0.81853 0.82386 0.99769 1.02746 1.09793 Alpha virt. eigenvalues -- 1.24651 1.25279 1.26097 1.26312 1.29065 Alpha virt. eigenvalues -- 1.30690 1.34491 1.37106 1.45170 1.52358 Alpha virt. eigenvalues -- 1.55027 1.60005 1.60930 1.61384 1.63372 Alpha virt. eigenvalues -- 1.65758 1.66696 1.68697 1.68958 1.76398 Alpha virt. eigenvalues -- 1.77186 1.81552 1.82005 1.82649 1.83823 Alpha virt. eigenvalues -- 1.86022 1.86804 1.89072 1.89085 1.90517 Alpha virt. eigenvalues -- 1.90876 1.92022 1.94656 1.97169 2.07530 Alpha virt. eigenvalues -- 2.10274 2.11241 2.16832 2.20416 2.21349 Alpha virt. eigenvalues -- 2.31448 2.38772 2.40794 2.43293 2.43647 Alpha virt. eigenvalues -- 2.45530 2.46551 2.47903 2.49429 2.53349 Alpha virt. eigenvalues -- 2.61609 2.65554 2.67037 2.67453 2.71158 Alpha virt. eigenvalues -- 2.71235 2.73170 2.76830 2.80021 2.94404 Alpha virt. eigenvalues -- 2.99812 3.03133 3.03349 3.14999 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21976 3.22347 3.23262 3.29894 Alpha virt. eigenvalues -- 3.31089 3.90474 3.97315 4.09732 4.30692 Alpha virt. eigenvalues -- 4.32286 4.33551 4.54452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853368 0.221224 -0.031023 -0.031023 0.229798 -0.029748 2 C 0.221224 5.056424 0.386244 0.386244 -0.042346 -0.001303 3 H -0.031023 0.386244 0.471656 -0.020928 -0.002918 0.003120 4 H -0.031023 0.386244 -0.020928 0.471656 0.003578 0.000015 5 C 0.229798 -0.042346 -0.002918 0.003578 4.953248 0.388592 6 H -0.029748 -0.001303 0.003120 0.000015 0.388592 0.497746 7 H -0.028138 0.003876 -0.000047 -0.000144 0.389955 -0.022768 8 H -0.027987 -0.006128 -0.000257 0.000103 0.387865 -0.021644 9 C 0.234954 -0.045872 -0.002246 -0.002246 -0.043513 -0.002728 10 H -0.028735 -0.003098 -0.000471 0.003455 0.003739 0.000011 11 H -0.028044 0.003615 -0.000018 -0.000018 -0.003010 -0.000379 12 H -0.028735 -0.003098 0.003455 -0.000471 -0.002934 0.003108 13 C 0.229798 -0.042346 0.003578 -0.002918 -0.044232 0.003662 14 H -0.027987 -0.006128 0.000103 -0.000257 -0.002683 0.000029 15 H -0.028138 0.003876 -0.000144 -0.000047 -0.003284 0.000030 16 H -0.029748 -0.001303 0.000015 0.003120 0.003662 -0.000188 17 C -0.037544 0.258811 -0.029263 -0.029263 -0.005729 -0.001204 18 N -0.001096 -0.080166 -0.000375 -0.000375 -0.001584 -0.000019 7 8 9 10 11 12 1 N -0.028138 -0.027987 0.234954 -0.028735 -0.028044 -0.028735 2 C 0.003876 -0.006128 -0.045872 -0.003098 0.003615 -0.003098 3 H -0.000047 -0.000257 -0.002246 -0.000471 -0.000018 0.003455 4 H -0.000144 0.000103 -0.002246 0.003455 -0.000018 -0.000471 5 C 0.389955 0.387865 -0.043513 0.003739 -0.003010 -0.002934 6 H -0.022768 -0.021644 -0.002728 0.000011 -0.000379 0.003108 7 H 0.490750 -0.020525 -0.002941 0.000032 0.002965 -0.000404 8 H -0.020525 0.469201 0.003516 -0.000174 -0.000007 0.000025 9 C -0.002941 0.003516 4.926249 0.389364 0.391944 0.389364 10 H 0.000032 -0.000174 0.389364 0.495979 -0.022242 -0.023102 11 H 0.002965 -0.000007 0.391944 -0.022242 0.488252 -0.022242 12 H -0.000404 0.000025 0.389364 -0.023102 -0.022242 0.495979 13 C -0.003284 -0.002683 -0.043513 -0.002934 -0.003010 0.003739 14 H -0.000363 0.002660 0.003516 0.000025 -0.000007 -0.000174 15 H 0.003273 -0.000363 -0.002941 -0.000404 0.002965 0.000032 16 H 0.000030 0.000029 -0.002728 0.003108 -0.000379 0.000011 17 C 0.000176 0.009690 0.004182 0.000126 -0.000216 0.000126 18 N 0.000025 0.002228 -0.000043 0.000001 0.000000 0.000001 13 14 15 16 17 18 1 N 0.229798 -0.027987 -0.028138 -0.029748 -0.037544 -0.001096 2 C -0.042346 -0.006128 0.003876 -0.001303 0.258811 -0.080166 3 H 0.003578 0.000103 -0.000144 0.000015 -0.029263 -0.000375 4 H -0.002918 -0.000257 -0.000047 0.003120 -0.029263 -0.000375 5 C -0.044232 -0.002683 -0.003284 0.003662 -0.005729 -0.001584 6 H 0.003662 0.000029 0.000030 -0.000188 -0.001204 -0.000019 7 H -0.003284 -0.000363 0.003273 0.000030 0.000176 0.000025 8 H -0.002683 0.002660 -0.000363 0.000029 0.009690 0.002228 9 C -0.043513 0.003516 -0.002941 -0.002728 0.004182 -0.000043 10 H -0.002934 0.000025 -0.000404 0.003108 0.000126 0.000001 11 H -0.003010 -0.000007 0.002965 -0.000379 -0.000216 0.000000 12 H 0.003739 -0.000174 0.000032 0.000011 0.000126 0.000001 13 C 4.953248 0.387865 0.389955 0.388592 -0.005729 -0.001584 14 H 0.387865 0.469201 -0.020525 -0.021644 0.009690 0.002228 15 H 0.389955 -0.020525 0.490750 -0.022768 0.000176 0.000025 16 H 0.388592 -0.021644 -0.022768 0.497746 -0.001204 -0.000019 17 C -0.005729 0.009690 0.000176 -0.001204 4.680821 0.792202 18 N -0.001584 0.002228 0.000025 -0.000019 0.792202 6.683047 Mulliken charges: 1 1 N -0.411196 2 C -0.088526 3 H 0.219517 4 H 0.219517 5 C -0.208204 6 H 0.183665 7 H 0.187531 8 H 0.204450 9 C -0.194319 10 H 0.185319 11 H 0.189831 12 H 0.185319 13 C -0.208204 14 H 0.204450 15 H 0.187531 16 H 0.183665 17 C 0.354150 18 N -0.394495 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411196 2 C 0.350508 5 C 0.367441 9 C 0.366151 13 C 0.367441 17 C 0.354150 18 N -0.394495 APT charges: 1 1 N -0.362200 2 C 0.364619 3 H 0.057257 4 H 0.057257 5 C 0.163528 6 H 0.053173 7 H 0.059297 8 H 0.072375 9 C 0.196357 10 H 0.054096 11 H 0.057181 12 H 0.054096 13 C 0.163528 14 H 0.072375 15 H 0.059297 16 H 0.053173 17 C -0.058260 18 N -0.117149 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.362200 2 C 0.479133 5 C 0.348372 9 C 0.361731 13 C 0.348372 17 C -0.058260 18 N -0.117149 Electronic spatial extent (au): = 802.2056 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6585 Y= 4.4539 Z= 0.0000 Tot= 5.7638 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0202 YY= -38.5528 ZZ= -34.6171 XY= 3.8618 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3765 YY= -2.1561 ZZ= 1.7796 XY= 3.8618 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8653 YYY= 24.6281 ZZZ= 0.0000 XYY= -15.9666 XXY= 14.3811 XXZ= 0.0000 XZZ= -5.0174 YZZ= 2.9730 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -430.0138 YYYY= -380.1967 ZZZZ= -178.0824 XXXY= 120.5873 XXXZ= 0.0000 YYYX= 119.2833 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -152.1855 XXZZ= -101.4413 YYZZ= -89.2383 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.9191 N-N= 3.159034057654D+02 E-N=-1.330065544763D+03 KE= 3.033938930089D+02 Symmetry A' KE= 2.542685054124D+02 Symmetry A" KE= 4.912538759650D+01 Exact polarizability: 59.612 -8.544 65.372 0.000 0.000 52.336 Approx polarizability: 80.514 -13.192 101.891 0.000 0.000 72.361 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.4483 0.0005 0.0006 0.0010 4.3524 5.5928 Low frequencies --- 92.1416 154.3245 212.1231 Diagonal vibrational polarizability: 11.5989147 2.1574496 21.1110837 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 -- 92.1415 154.3244 212.1229 Red. masses -- 3.0638 5.3751 1.0716 Frc consts -- 0.0153 0.0754 0.0284 IR Inten -- 6.1736 8.5377 0.3752 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.05 0.08 0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.19 0.08 0.16 0.00 0.00 0.00 -0.02 3 1 -0.07 -0.15 0.31 0.06 0.17 0.00 0.00 -0.02 0.00 4 1 0.07 0.15 0.31 0.06 0.17 0.00 0.00 0.02 0.00 5 6 -0.11 0.11 0.07 0.19 -0.06 0.01 0.01 -0.02 -0.01 6 1 -0.28 0.25 0.05 0.12 -0.01 0.00 -0.25 0.14 -0.01 7 1 -0.10 0.00 -0.08 0.19 -0.22 0.01 0.01 -0.31 -0.17 8 1 -0.01 0.14 0.24 0.34 -0.01 0.01 0.27 0.07 0.12 9 6 0.00 0.00 -0.12 -0.13 -0.07 0.00 0.00 0.00 0.03 10 1 -0.01 -0.11 -0.19 -0.20 -0.01 0.00 -0.30 -0.09 -0.15 11 1 0.00 0.00 -0.10 -0.12 -0.24 0.00 0.00 0.00 0.40 12 1 0.01 0.11 -0.19 -0.20 -0.01 0.00 0.30 0.09 -0.15 13 6 0.11 -0.11 0.07 0.19 -0.06 -0.01 -0.01 0.02 -0.01 14 1 0.01 -0.14 0.24 0.34 -0.01 -0.01 -0.27 -0.07 0.12 15 1 0.10 0.00 -0.08 0.19 -0.22 -0.01 -0.01 0.31 -0.17 16 1 0.28 -0.25 0.05 0.12 -0.01 0.00 0.25 -0.14 -0.01 17 6 0.00 0.00 -0.02 0.01 0.13 0.00 0.00 0.00 -0.03 18 7 0.00 0.00 -0.26 -0.45 -0.06 0.00 0.00 0.00 0.04 4 5 6 A" A' A' Frequencies -- 284.3560 286.1203 328.0215 Red. masses -- 1.0427 1.0476 2.9707 Frc consts -- 0.0497 0.0505 0.1883 IR Inten -- 0.0900 0.0613 0.7255 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 2 6 0.00 0.00 0.04 0.00 0.02 0.00 0.00 -0.07 0.00 3 1 -0.03 -0.02 0.06 -0.01 0.03 0.00 0.07 -0.11 0.00 4 1 0.03 0.02 0.06 -0.01 0.03 0.00 0.07 -0.11 0.00 5 6 -0.01 0.00 -0.01 0.01 -0.02 -0.01 0.11 0.12 0.08 6 1 0.19 -0.15 0.00 0.34 -0.26 0.00 0.26 0.16 -0.01 7 1 -0.01 0.22 0.11 0.00 0.33 0.20 0.10 0.17 0.24 8 1 -0.21 -0.08 -0.14 -0.31 -0.14 -0.22 0.06 0.10 0.09 9 6 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.23 -0.02 0.00 10 1 -0.36 -0.14 -0.25 0.00 -0.01 0.00 -0.35 0.05 0.00 11 1 0.00 0.00 0.43 0.00 -0.01 0.00 -0.23 -0.26 0.00 12 1 0.36 0.14 -0.25 0.00 -0.01 0.00 -0.35 0.05 0.00 13 6 0.01 0.00 -0.01 0.01 -0.02 0.01 0.11 0.12 -0.08 14 1 0.21 0.08 -0.14 -0.31 -0.14 0.22 0.06 0.10 -0.09 15 1 0.01 -0.22 0.11 0.00 0.33 -0.20 0.10 0.17 -0.24 16 1 -0.19 0.15 0.00 0.34 -0.26 0.00 0.26 0.16 0.01 17 6 0.00 0.00 0.03 0.01 0.03 0.00 -0.10 -0.15 0.00 18 7 0.00 0.00 -0.01 -0.02 0.02 0.00 0.10 -0.07 0.00 7 8 9 A" A" A' Frequencies -- 352.6289 378.3667 417.1031 Red. masses -- 2.8606 2.6764 3.5627 Frc consts -- 0.2096 0.2257 0.3652 IR Inten -- 0.0367 0.0461 0.3642 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.00 0.00 0.01 -0.07 0.04 0.00 2 6 0.00 0.00 0.13 0.00 0.00 0.10 -0.16 -0.01 0.00 3 1 -0.15 0.01 0.18 -0.08 -0.44 0.41 -0.09 -0.05 0.00 4 1 0.15 -0.01 0.18 0.08 0.44 0.41 -0.09 -0.05 0.00 5 6 0.18 -0.09 -0.02 0.04 -0.03 0.02 0.13 -0.09 0.01 6 1 0.19 -0.08 -0.03 0.11 -0.08 0.02 0.19 -0.12 0.00 7 1 0.17 -0.27 0.10 0.04 -0.01 0.09 0.13 -0.26 0.16 8 1 0.34 -0.03 -0.10 0.03 -0.04 -0.05 0.29 -0.04 -0.13 9 6 0.00 0.00 -0.16 0.00 0.00 -0.08 0.12 0.12 0.00 10 1 0.09 -0.09 -0.18 0.08 -0.05 -0.07 0.23 0.04 0.00 11 1 0.00 0.00 -0.26 0.00 0.00 -0.18 0.11 0.33 0.00 12 1 -0.09 0.09 -0.18 -0.08 0.05 -0.07 0.23 0.04 0.00 13 6 -0.18 0.09 -0.02 -0.04 0.03 0.02 0.13 -0.09 -0.01 14 1 -0.34 0.03 -0.10 -0.03 0.04 -0.05 0.29 -0.04 0.13 15 1 -0.17 0.27 0.10 -0.04 0.01 0.09 0.13 -0.26 -0.16 16 1 -0.19 0.08 -0.03 -0.11 0.08 0.02 0.19 -0.12 0.00 17 6 0.00 0.00 0.20 0.00 0.00 -0.31 -0.32 -0.05 0.00 18 7 0.00 0.00 -0.07 0.00 0.00 0.16 0.04 0.11 0.00 10 11 12 A' A" A' Frequencies -- 435.4930 443.2464 570.9061 Red. masses -- 2.6578 2.2932 4.0918 Frc consts -- 0.2970 0.2655 0.7858 IR Inten -- 0.9282 0.0331 1.7355 Atom AN X Y Z X Y Z X Y Z 1 7 -0.06 -0.15 0.00 0.00 0.00 0.15 0.20 -0.05 0.00 2 6 -0.09 -0.01 0.00 0.00 0.00 -0.08 0.08 0.07 0.00 3 1 -0.15 0.03 -0.01 0.20 0.16 -0.25 0.15 0.01 0.02 4 1 -0.15 0.03 0.01 -0.20 -0.16 -0.25 0.15 0.01 -0.02 5 6 0.01 0.06 0.18 -0.08 -0.14 0.09 -0.02 0.05 -0.07 6 1 0.13 0.27 0.01 -0.14 -0.24 0.18 -0.16 0.07 -0.02 7 1 0.01 0.10 0.30 -0.08 -0.14 -0.01 -0.01 0.22 -0.31 8 1 -0.01 0.05 0.38 -0.06 -0.13 -0.04 -0.19 -0.01 0.09 9 6 0.12 -0.13 0.00 0.00 0.00 -0.14 0.07 -0.26 0.00 10 1 0.19 -0.17 0.01 0.06 -0.24 -0.26 -0.03 -0.18 0.00 11 1 0.11 0.05 0.00 0.00 0.00 -0.24 0.07 -0.41 0.00 12 1 0.19 -0.17 -0.01 -0.06 0.24 -0.26 -0.03 -0.18 0.00 13 6 0.01 0.06 -0.18 0.08 0.14 0.09 -0.02 0.05 0.07 14 1 -0.01 0.05 -0.38 0.06 0.13 -0.04 -0.19 -0.01 -0.09 15 1 0.01 0.10 -0.30 0.08 0.14 -0.01 -0.01 0.22 0.31 16 1 0.13 0.27 -0.01 0.14 0.24 0.18 -0.16 0.07 0.02 17 6 0.04 0.08 0.00 0.00 0.00 -0.03 -0.32 -0.01 0.00 18 7 -0.05 0.05 0.00 0.00 0.00 0.00 0.01 0.15 0.00 13 14 15 A' A' A" Frequencies -- 745.6664 895.1867 911.5916 Red. masses -- 4.2061 3.2345 2.6658 Frc consts -- 1.3779 1.5272 1.3052 IR Inten -- 0.2524 28.1191 19.5280 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.02 0.00 0.25 -0.07 0.00 0.00 0.00 0.21 2 6 0.28 0.11 0.00 -0.21 -0.16 0.00 0.00 0.00 0.14 3 1 0.33 0.05 0.03 -0.13 -0.14 -0.04 0.37 0.29 -0.17 4 1 0.33 0.05 -0.03 -0.13 -0.14 0.04 -0.37 -0.29 -0.17 5 6 -0.09 -0.13 0.23 0.03 -0.04 0.05 0.07 0.11 -0.14 6 1 -0.13 -0.12 0.25 -0.13 -0.02 0.10 -0.03 -0.07 0.01 7 1 -0.09 -0.06 0.12 0.04 0.18 -0.27 0.07 0.03 -0.16 8 1 -0.13 -0.15 0.23 -0.17 -0.12 0.21 0.05 0.10 -0.21 9 6 -0.04 0.15 0.00 -0.02 0.19 0.00 0.00 0.00 0.05 10 1 -0.04 0.15 0.00 -0.20 0.26 -0.03 0.08 -0.27 -0.07 11 1 -0.04 0.14 0.00 -0.01 -0.28 0.00 0.00 0.00 -0.08 12 1 -0.04 0.15 0.00 -0.20 0.26 0.03 -0.08 0.27 -0.07 13 6 -0.09 -0.13 -0.23 0.03 -0.04 -0.05 -0.07 -0.11 -0.14 14 1 -0.13 -0.15 -0.23 -0.17 -0.12 -0.21 -0.05 -0.10 -0.21 15 1 -0.09 -0.06 -0.12 0.04 0.18 0.27 -0.07 -0.03 -0.16 16 1 -0.13 -0.12 -0.25 -0.13 -0.02 -0.10 0.03 0.07 0.01 17 6 -0.12 -0.04 0.00 0.03 0.06 0.00 0.00 0.00 -0.07 18 7 0.02 0.02 0.00 -0.04 0.06 0.00 0.00 0.00 0.01 16 17 18 A' A' A" Frequencies -- 963.2655 990.4518 1008.2758 Red. masses -- 2.9022 2.9490 1.5837 Frc consts -- 1.5866 1.7045 0.9486 IR Inten -- 14.4169 20.3115 2.1657 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 0.23 0.00 0.05 -0.09 0.00 0.00 0.00 -0.09 2 6 -0.16 0.08 0.00 -0.11 0.30 0.00 0.00 0.00 0.16 3 1 -0.12 0.11 -0.03 -0.27 0.39 0.00 0.20 0.42 -0.17 4 1 -0.12 0.11 0.03 -0.27 0.39 0.00 -0.20 -0.42 -0.17 5 6 -0.03 0.00 0.12 0.03 -0.02 -0.02 -0.05 -0.03 0.02 6 1 -0.10 -0.26 0.30 -0.05 0.10 -0.06 0.16 0.10 -0.15 7 1 -0.03 -0.13 -0.02 0.04 0.18 -0.16 -0.06 -0.11 0.28 8 1 0.09 0.05 -0.28 -0.14 -0.09 0.21 0.10 0.02 0.05 9 6 0.11 -0.15 0.00 -0.03 0.06 0.00 0.00 0.00 -0.04 10 1 -0.12 0.02 0.00 0.10 -0.02 0.01 -0.06 0.23 0.06 11 1 0.12 -0.44 0.00 -0.03 0.23 0.00 0.00 0.00 0.11 12 1 -0.12 0.02 0.00 0.10 -0.02 -0.01 0.06 -0.23 0.06 13 6 -0.03 0.00 -0.12 0.03 -0.02 0.02 0.05 0.03 0.02 14 1 0.09 0.05 0.28 -0.14 -0.09 -0.21 -0.10 -0.02 0.05 15 1 -0.03 -0.13 0.02 0.04 0.18 0.16 0.06 0.11 0.28 16 1 -0.10 -0.26 -0.30 -0.05 0.10 0.06 -0.16 -0.10 -0.15 17 6 0.04 -0.04 0.00 -0.01 -0.12 0.00 0.00 0.00 -0.08 18 7 0.03 -0.08 0.00 0.08 -0.16 0.00 0.00 0.00 0.01 19 20 21 A" A" A' Frequencies -- 1078.0987 1139.5387 1140.0762 Red. masses -- 1.1928 1.3165 1.3265 Frc consts -- 0.8168 1.0072 1.0159 IR Inten -- 0.0078 0.1489 1.0244 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.07 -0.03 -0.04 0.00 3 1 0.01 0.00 0.00 0.14 -0.27 0.05 0.09 -0.09 -0.01 4 1 -0.01 0.00 0.00 -0.14 0.27 0.05 0.09 -0.09 0.01 5 6 0.00 -0.06 -0.04 -0.08 0.03 -0.03 0.05 0.01 0.04 6 1 0.08 0.27 -0.27 0.21 0.00 -0.13 -0.16 -0.09 0.19 7 1 0.00 0.15 0.09 -0.09 -0.24 0.39 0.06 0.11 -0.27 8 1 -0.08 -0.09 0.36 0.23 0.15 -0.16 -0.11 -0.05 -0.04 9 6 0.00 0.00 0.08 0.00 0.00 0.02 -0.10 -0.06 0.00 10 1 0.08 -0.37 -0.10 0.02 -0.09 -0.02 0.29 -0.21 0.08 11 1 0.00 0.00 -0.18 0.00 0.00 -0.04 -0.12 0.56 0.00 12 1 -0.08 0.37 -0.10 -0.02 0.09 -0.02 0.29 -0.21 -0.08 13 6 0.00 0.06 -0.04 0.08 -0.03 -0.03 0.05 0.01 -0.04 14 1 0.08 0.09 0.36 -0.23 -0.15 -0.16 -0.11 -0.05 0.04 15 1 0.00 -0.15 0.09 0.09 0.24 0.39 0.06 0.11 0.27 16 1 -0.08 -0.27 -0.27 -0.21 0.00 -0.13 -0.16 -0.09 -0.19 17 6 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 0.00 18 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 22 23 24 A" A' A' Frequencies -- 1221.9711 1259.2356 1295.5847 Red. masses -- 1.2966 1.8136 1.9411 Frc consts -- 1.1407 1.6944 1.9197 IR Inten -- 0.0174 1.1269 0.3136 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.08 0.01 0.18 0.00 0.21 -0.02 0.00 2 6 0.00 0.00 -0.01 -0.06 0.00 0.00 -0.05 0.01 0.00 3 1 0.40 -0.27 0.02 0.21 -0.10 -0.02 0.05 0.01 -0.04 4 1 -0.40 0.27 0.02 0.21 -0.10 0.02 0.05 0.01 0.04 5 6 0.03 -0.04 -0.04 -0.02 -0.11 -0.03 -0.10 0.02 -0.01 6 1 -0.02 0.12 -0.11 0.05 0.31 -0.32 0.27 -0.06 -0.11 7 1 0.03 0.13 -0.02 -0.02 0.24 0.13 -0.11 -0.21 0.29 8 1 -0.08 -0.08 0.20 -0.01 -0.11 0.35 0.26 0.15 -0.08 9 6 0.00 0.00 -0.10 0.01 -0.05 0.00 -0.10 -0.01 0.00 10 1 -0.06 0.36 0.08 0.03 0.00 0.03 0.25 -0.11 0.09 11 1 0.00 0.00 0.19 0.01 0.04 0.00 -0.10 0.31 0.00 12 1 0.06 -0.36 0.08 0.03 0.00 -0.03 0.25 -0.11 -0.09 13 6 -0.03 0.04 -0.04 -0.02 -0.11 0.03 -0.10 0.02 0.01 14 1 0.08 0.08 0.20 -0.01 -0.11 -0.35 0.26 0.15 0.08 15 1 -0.03 -0.13 -0.02 -0.02 0.24 -0.13 -0.11 -0.21 -0.29 16 1 0.02 -0.12 -0.11 0.05 0.31 0.32 0.27 -0.06 0.11 17 6 0.00 0.00 0.04 0.02 0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 25 26 27 A" A' A" Frequencies -- 1332.7938 1395.0462 1453.9113 Red. masses -- 1.4932 1.3777 1.1410 Frc consts -- 1.5627 1.5797 1.4211 IR Inten -- 3.3677 7.7869 8.3815 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.16 -0.03 -0.07 0.00 0.00 0.00 0.04 2 6 0.00 0.00 -0.04 -0.11 0.11 0.00 0.00 0.00 0.00 3 1 -0.56 0.21 0.02 0.60 -0.28 -0.01 -0.04 0.01 0.00 4 1 0.56 -0.21 0.02 0.60 -0.28 0.01 0.04 -0.01 0.00 5 6 -0.01 -0.01 -0.06 0.00 0.02 0.01 -0.03 -0.04 0.05 6 1 0.03 0.02 -0.09 0.04 -0.02 0.01 0.20 0.26 -0.23 7 1 -0.02 0.03 0.16 0.00 -0.05 -0.07 -0.01 0.23 -0.33 8 1 0.06 0.02 0.14 0.00 0.02 -0.07 0.23 0.07 -0.33 9 6 0.00 0.00 -0.07 0.01 0.04 0.00 0.00 0.00 -0.01 10 1 0.03 0.19 0.06 -0.01 -0.10 -0.08 0.01 0.02 0.01 11 1 0.00 0.00 0.23 0.02 -0.20 0.00 0.00 0.00 0.04 12 1 -0.03 -0.19 0.06 -0.01 -0.10 0.08 -0.01 -0.02 0.01 13 6 0.01 0.01 -0.06 0.00 0.02 -0.01 0.03 0.04 0.05 14 1 -0.06 -0.02 0.14 0.00 0.02 0.07 -0.23 -0.07 -0.33 15 1 0.02 -0.03 0.16 0.00 -0.05 0.07 0.01 -0.23 -0.33 16 1 -0.03 -0.02 -0.09 0.04 -0.02 -0.01 -0.20 -0.26 -0.23 17 6 0.00 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 28 29 30 A' A' A" Frequencies -- 1454.9886 1475.3899 1484.7450 Red. masses -- 1.1435 1.0919 1.0426 Frc consts -- 1.4263 1.4003 1.3541 IR Inten -- 8.4640 2.7299 0.1983 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 3 1 0.07 0.00 -0.03 0.19 0.44 -0.38 0.01 0.00 0.00 4 1 0.07 0.00 0.03 0.19 0.44 0.38 -0.01 0.00 0.00 5 6 -0.02 -0.01 0.04 -0.01 0.00 0.01 -0.01 0.03 0.02 6 1 0.14 0.14 -0.13 0.14 -0.01 -0.05 0.33 -0.05 -0.09 7 1 -0.01 0.09 -0.24 0.00 -0.03 -0.15 0.00 -0.33 -0.26 8 1 0.12 0.04 -0.23 0.01 0.00 0.03 -0.21 -0.06 0.13 9 6 0.03 -0.07 0.00 0.01 0.03 0.00 0.00 0.00 -0.03 10 1 -0.24 0.36 0.12 -0.08 -0.20 -0.16 0.24 -0.08 0.03 11 1 0.01 0.45 0.00 0.01 0.01 0.00 0.00 0.00 0.37 12 1 -0.24 0.36 -0.12 -0.08 -0.20 0.16 -0.24 0.08 0.03 13 6 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 0.01 -0.03 0.02 14 1 0.12 0.04 0.23 0.01 0.00 -0.03 0.21 0.06 0.13 15 1 -0.01 0.09 0.24 0.00 -0.03 0.15 0.00 0.33 -0.26 16 1 0.14 0.14 0.13 0.14 -0.01 0.05 -0.33 0.05 -0.09 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 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 -- 1495.3249 1496.0550 1502.5089 Red. masses -- 1.0598 1.0398 1.1350 Frc consts -- 1.3962 1.3711 1.5097 IR Inten -- 3.3415 0.3246 2.5423 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.03 0.01 0.00 3 1 -0.04 -0.12 0.09 0.02 -0.01 0.00 -0.16 -0.10 0.13 4 1 -0.04 -0.12 -0.09 -0.02 0.01 0.00 -0.16 -0.10 -0.13 5 6 -0.01 0.01 -0.03 -0.03 0.00 -0.01 -0.02 -0.04 0.04 6 1 0.04 -0.25 0.12 0.25 -0.34 0.09 0.07 0.12 -0.09 7 1 -0.01 0.06 0.03 -0.02 0.15 -0.21 -0.01 0.30 -0.19 8 1 0.13 0.06 0.26 0.29 0.11 0.34 0.29 0.09 -0.22 9 6 0.05 -0.01 0.00 0.00 0.00 0.01 -0.01 0.06 0.00 10 1 -0.36 -0.16 -0.24 -0.13 0.05 -0.02 0.05 -0.30 -0.17 11 1 0.02 0.42 0.00 0.00 0.00 -0.20 -0.01 -0.19 0.00 12 1 -0.36 -0.16 0.24 0.13 -0.05 -0.02 0.05 -0.30 0.17 13 6 -0.01 0.01 0.03 0.03 0.00 -0.01 -0.02 -0.04 -0.04 14 1 0.13 0.06 -0.26 -0.29 -0.11 0.34 0.29 0.09 0.22 15 1 -0.01 0.06 -0.03 0.02 -0.15 -0.21 -0.01 0.30 0.19 16 1 0.04 -0.25 -0.12 -0.25 0.34 0.09 0.07 0.12 0.09 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A" A' A' Frequencies -- 1519.1814 1520.4842 1532.4743 Red. masses -- 1.0526 1.0569 1.0567 Frc consts -- 1.4313 1.4396 1.4621 IR Inten -- 34.4915 46.6737 60.6920 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 -0.01 0.04 0.00 0.05 0.01 0.00 2 6 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.01 0.00 3 1 0.06 -0.02 0.00 -0.12 -0.13 0.13 -0.04 -0.04 0.04 4 1 -0.06 0.02 0.00 -0.12 -0.13 -0.13 -0.04 -0.04 -0.04 5 6 -0.01 -0.01 -0.01 -0.01 0.02 0.02 0.02 0.00 0.02 6 1 -0.14 -0.10 0.11 0.39 -0.02 -0.13 -0.14 0.29 -0.11 7 1 -0.01 0.25 0.10 0.00 -0.31 -0.33 0.00 -0.20 0.16 8 1 0.23 0.07 0.02 -0.20 -0.06 0.15 -0.27 -0.10 -0.27 9 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.02 0.01 0.00 10 1 0.38 -0.17 0.04 0.03 -0.05 -0.02 -0.19 -0.20 -0.20 11 1 0.00 0.00 0.55 0.00 -0.06 0.00 0.00 0.24 0.00 12 1 -0.38 0.17 0.04 0.03 -0.05 0.02 -0.19 -0.20 0.20 13 6 0.01 0.01 -0.01 -0.01 0.02 -0.02 0.02 0.00 -0.02 14 1 -0.23 -0.07 0.02 -0.20 -0.06 -0.15 -0.27 -0.10 0.27 15 1 0.01 -0.25 0.10 0.00 -0.31 0.33 0.00 -0.20 -0.16 16 1 0.14 0.10 0.11 0.39 -0.02 0.13 -0.14 0.29 0.11 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 2384.0768 3087.0086 3089.1500 Red. masses -- 12.6090 1.0448 1.0403 Frc consts -- 42.2252 5.8662 5.8491 IR Inten -- 7.6527 0.7600 0.0491 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.09 0.00 -0.02 -0.04 0.00 -0.02 -0.04 0.00 3 1 -0.01 0.06 -0.01 0.14 0.25 0.41 0.12 0.21 0.35 4 1 -0.01 0.06 0.01 0.14 0.25 -0.41 0.12 0.21 -0.35 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 6 1 0.00 0.00 0.00 0.01 0.02 0.03 -0.09 -0.13 -0.21 7 1 0.00 0.00 0.00 -0.04 0.00 0.00 0.23 0.00 0.01 8 1 0.00 0.00 0.00 0.01 -0.03 0.00 -0.08 0.21 0.00 9 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 10 1 0.00 0.00 0.00 -0.14 -0.19 0.35 0.11 0.14 -0.26 11 1 0.00 0.00 0.00 0.38 0.01 0.00 -0.30 -0.01 0.00 12 1 0.00 0.00 0.00 -0.14 -0.19 -0.35 0.11 0.14 0.26 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 14 1 0.00 0.00 0.00 0.01 -0.03 0.00 -0.08 0.21 0.00 15 1 0.00 0.00 0.00 -0.04 0.00 0.00 0.23 0.00 -0.01 16 1 0.00 0.00 0.00 0.01 0.02 -0.03 -0.09 -0.13 0.21 17 6 0.30 -0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.22 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A" A' A" Frequencies -- 3089.6458 3096.2423 3144.1160 Red. masses -- 1.0301 1.0357 1.1090 Frc consts -- 5.7938 5.8502 6.4591 IR Inten -- 0.4438 0.3162 2.1385 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 0.01 0.02 0.00 0.00 0.00 -0.10 3 1 0.00 0.00 -0.01 -0.07 -0.13 -0.21 0.20 0.36 0.57 4 1 0.00 0.00 -0.01 -0.07 -0.13 0.21 -0.20 -0.36 0.57 5 6 0.01 0.01 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 6 1 0.14 0.21 0.34 -0.12 -0.17 -0.28 0.00 -0.01 -0.01 7 1 -0.40 0.00 -0.01 0.32 0.00 0.01 -0.02 0.00 0.00 8 1 0.14 -0.37 -0.01 -0.11 0.30 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.09 -0.13 0.23 0.01 0.01 -0.02 11 1 0.00 0.00 0.00 0.25 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 -0.09 -0.13 -0.23 -0.01 -0.01 -0.02 13 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 14 1 -0.14 0.37 -0.01 -0.11 0.30 0.00 0.00 0.01 0.00 15 1 0.40 0.00 -0.01 0.32 0.00 -0.01 0.02 0.00 0.00 16 1 -0.14 -0.21 0.34 -0.12 -0.17 0.28 0.00 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 -- 3189.0967 3192.1927 3192.6305 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6473 6.6635 6.6613 IR Inten -- 0.0071 0.0833 0.1592 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 0.00 0.00 0.00 3 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.03 4 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.03 5 6 -0.02 -0.02 -0.02 0.03 0.03 0.03 -0.04 -0.03 -0.03 6 1 0.09 0.14 0.23 -0.14 -0.20 -0.33 0.15 0.23 0.37 7 1 0.20 -0.01 0.00 -0.33 0.01 -0.01 0.35 -0.01 0.01 8 1 -0.05 0.11 0.00 0.05 -0.12 0.00 -0.06 0.13 0.00 9 6 0.00 0.00 0.08 -0.06 -0.02 0.00 0.00 0.00 -0.05 10 1 0.21 0.27 -0.49 0.08 0.11 -0.20 -0.13 -0.17 0.30 11 1 0.00 0.00 0.01 0.54 0.02 0.00 0.00 0.00 -0.01 12 1 -0.21 -0.27 -0.49 0.08 0.11 0.20 0.13 0.17 0.30 13 6 0.02 0.02 -0.02 0.03 0.03 -0.03 0.04 0.03 -0.03 14 1 0.05 -0.11 0.00 0.05 -0.12 0.00 0.06 -0.13 0.00 15 1 -0.20 0.01 0.00 -0.33 0.01 0.01 -0.35 0.01 0.01 16 1 -0.09 -0.14 0.23 -0.14 -0.20 0.33 -0.15 -0.23 0.37 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A' A" A' Frequencies -- 3196.3118 3196.8794 3200.9637 Red. masses -- 1.1088 1.1099 1.1092 Frc consts -- 6.6743 6.6832 6.6962 IR Inten -- 0.0481 0.0010 0.3238 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 0.00 0.00 0.00 3 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.04 -0.03 0.05 -0.05 -0.01 -0.05 0.04 0.00 6 1 0.12 0.18 0.29 0.05 0.05 0.10 -0.02 -0.01 -0.02 7 1 0.14 -0.01 0.00 -0.42 0.00 -0.02 0.47 0.00 0.02 8 1 -0.10 0.27 0.00 -0.19 0.52 0.01 0.17 -0.47 -0.01 9 6 -0.07 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 10 1 0.09 0.13 -0.23 -0.01 -0.01 0.02 0.03 0.04 -0.07 11 1 0.60 0.02 0.00 0.00 0.00 0.00 0.21 0.00 0.00 12 1 0.09 0.13 0.23 0.01 0.01 0.02 0.03 0.04 0.07 13 6 -0.01 -0.04 0.03 -0.05 0.05 -0.01 -0.05 0.04 0.00 14 1 -0.10 0.27 0.00 0.19 -0.52 0.01 0.17 -0.47 0.01 15 1 0.14 -0.01 0.00 0.42 0.00 -0.02 0.47 0.00 -0.02 16 1 0.12 0.18 -0.29 -0.05 -0.05 0.10 -0.02 -0.01 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 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 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 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 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.159761027.521331037.38656 X 0.76243 0.64707 0.00000 Y -0.64707 0.76243 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08429 0.08349 Rotational constants (GHZ): 4.47649 1.75640 1.73970 Zero-point vibrational energy 426618.2 (Joules/Mol) 101.96419 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.57 222.04 305.20 409.12 411.66 (Kelvin) 471.95 507.35 544.38 600.12 626.58 637.73 821.41 1072.85 1287.97 1311.58 1385.92 1425.04 1450.68 1551.14 1639.54 1640.31 1758.14 1811.76 1864.06 1917.59 2007.16 2091.85 2093.40 2122.75 2136.21 2151.44 2152.49 2161.77 2185.76 2187.63 2204.89 3430.15 4441.51 4444.59 4445.31 4454.80 4523.68 4588.39 4592.85 4593.48 4598.77 4599.59 4605.47 Zero-point correction= 0.162490 (Hartree/Particle) Thermal correction to Energy= 0.170716 Thermal correction to Enthalpy= 0.171661 Thermal correction to Gibbs Free Energy= 0.130655 Sum of electronic and zero-point Energies= -306.231272 Sum of electronic and thermal Energies= -306.223046 Sum of electronic and thermal Enthalpies= -306.222102 Sum of electronic and thermal Free Energies= -306.263107 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.126 30.269 86.303 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.349 24.308 19.058 Vibration 1 0.602 1.955 3.614 Vibration 2 0.620 1.898 2.618 Vibration 3 0.643 1.822 2.025 Vibration 4 0.683 1.703 1.507 Vibration 5 0.684 1.699 1.497 Vibration 6 0.711 1.620 1.270 Vibration 7 0.729 1.570 1.154 Vibration 8 0.749 1.516 1.046 Vibration 9 0.780 1.433 0.902 Vibration 10 0.796 1.393 0.841 Vibration 11 0.803 1.376 0.816 Vibration 12 0.927 1.094 0.503 Q Log10(Q) Ln(Q) Total Bot 0.799661D-60 -60.097094 -138.378673 Total V=0 0.439632D+15 14.643089 33.716959 Vib (Bot) 0.878902D-73 -73.056060 -168.217794 Vib (Bot) 1 0.223056D+01 0.348415 0.802255 Vib (Bot) 2 0.131225D+01 0.118017 0.271745 Vib (Bot) 3 0.935526D+00 -0.028944 -0.066646 Vib (Bot) 4 0.674567D+00 -0.170975 -0.393684 Vib (Bot) 5 0.669773D+00 -0.174072 -0.400816 Vib (Bot) 6 0.570307D+00 -0.243891 -0.561580 Vib (Bot) 7 0.522317D+00 -0.282066 -0.649481 Vib (Bot) 8 0.478403D+00 -0.320206 -0.737301 Vib (Bot) 9 0.421904D+00 -0.374787 -0.862978 Vib (Bot) 10 0.398375D+00 -0.399708 -0.920361 Vib (Bot) 11 0.389002D+00 -0.410048 -0.944171 Vib (Bot) 12 0.269340D+00 -0.569700 -1.311782 Vib (V=0) 0.483196D+02 1.684124 3.877838 Vib (V=0) 1 0.278592D+01 0.444968 1.024577 Vib (V=0) 2 0.190428D+01 0.279731 0.644105 Vib (V=0) 3 0.156076D+01 0.193336 0.445172 Vib (V=0) 4 0.133967D+01 0.126997 0.292421 Vib (V=0) 5 0.133582D+01 0.125748 0.289546 Vib (V=0) 6 0.125845D+01 0.099837 0.229883 Vib (V=0) 7 0.122306D+01 0.087448 0.201355 Vib (V=0) 8 0.119200D+01 0.076278 0.175636 Vib (V=0) 9 0.115422D+01 0.062288 0.143424 Vib (V=0) 10 0.113930D+01 0.056638 0.130413 Vib (V=0) 11 0.113350D+01 0.054422 0.125310 Vib (V=0) 12 0.106793D+01 0.028543 0.065722 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234666D+06 5.370451 12.365920 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000053113 -0.000036336 0.000000000 2 6 -0.000037297 0.000049125 0.000000000 3 1 0.000002449 -0.000001909 -0.000011767 4 1 0.000002449 -0.000001909 0.000011767 5 6 0.000056068 -0.000061341 -0.000053769 6 1 -0.000004615 0.000008041 0.000024315 7 1 -0.000005780 0.000008797 0.000002221 8 1 -0.000021359 0.000052044 0.000006356 9 6 0.000052040 0.000004767 0.000000000 10 1 -0.000005088 0.000005933 -0.000014333 11 1 -0.000034079 0.000002830 0.000000000 12 1 -0.000005088 0.000005933 0.000014333 13 6 0.000056068 -0.000061341 0.000053769 14 1 -0.000021359 0.000052044 -0.000006356 15 1 -0.000005780 0.000008797 -0.000002221 16 1 -0.000004615 0.000008041 -0.000024315 17 6 0.000107746 -0.000230740 0.000000000 18 7 -0.000078647 0.000187224 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230740 RMS 0.000052060 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 --- 0.00105 0.00237 0.00323 0.00332 0.00615 Eigenvalues --- 0.01023 0.01213 0.01570 0.01717 0.02438 Eigenvalues --- 0.02934 0.05335 0.06357 0.06421 0.06554 Eigenvalues --- 0.06728 0.06894 0.07504 0.08052 0.08657 Eigenvalues --- 0.10276 0.10833 0.11018 0.11031 0.11912 Eigenvalues --- 0.12747 0.12769 0.15823 0.18587 0.19351 Eigenvalues --- 0.19886 0.22990 0.39724 0.42178 0.42478 Eigenvalues --- 0.55533 0.62351 0.65386 0.65709 0.76027 Eigenvalues --- 0.77875 0.83223 0.87274 0.90306 0.91533 Eigenvalues --- 0.93385 0.93977 2.74441 Angle between quadratic step and forces= 55.85 degrees. ClnCor: largest displacement from symmetrization is 1.77D-10 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000013 -0.000011 0.000000 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.98095 -0.00005 0.00000 -0.00006 -0.00005 -0.98100 Y1 0.79196 -0.00004 0.00000 -0.00007 -0.00009 0.79188 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.90259 -0.00004 0.00000 -0.00008 -0.00007 1.90251 Y2 0.86472 0.00005 0.00000 0.00002 0.00001 0.86473 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.50730 0.00000 0.00000 -0.00003 -0.00002 2.50728 Y3 1.90577 0.00000 0.00000 0.00002 0.00002 1.90579 Z3 1.67959 -0.00001 0.00000 -0.00006 -0.00006 1.67952 X4 2.50730 0.00000 0.00000 -0.00003 -0.00002 2.50728 Y4 1.90577 0.00000 0.00000 0.00002 0.00002 1.90579 Z4 -1.67959 0.00001 0.00000 0.00006 0.00006 -1.67952 X5 -1.93053 0.00006 0.00000 0.00008 0.00009 -1.93044 Y5 -0.55522 -0.00006 0.00000 -0.00005 -0.00007 -0.55529 Z5 2.33854 -0.00005 0.00000 -0.00011 -0.00011 2.33843 X6 -1.25023 0.00000 0.00000 -0.00013 -0.00012 -1.25035 Y6 0.44614 0.00001 0.00000 -0.00005 -0.00006 0.44608 Z6 4.00603 0.00002 0.00000 0.00006 0.00006 4.00609 X7 -3.98939 -0.00001 0.00000 0.00005 0.00007 -3.98933 Y7 -0.54634 0.00001 0.00000 0.00007 0.00005 -0.54629 Z7 2.29828 0.00000 0.00000 -0.00005 -0.00005 2.29823 X8 -1.22604 -0.00002 0.00000 -0.00005 -0.00003 -1.22608 Y8 -2.49030 0.00005 0.00000 0.00007 0.00006 -2.49024 Z8 2.33098 0.00001 0.00000 0.00001 0.00001 2.33099 X9 -1.93053 0.00005 0.00000 0.00007 0.00008 -1.93046 Y9 3.48596 0.00000 0.00000 0.00004 0.00002 3.48598 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -1.24343 -0.00001 0.00000 -0.00002 -0.00002 -1.24345 Y10 4.44178 0.00001 0.00000 0.00001 0.00000 4.44178 Z10 -1.69112 -0.00001 0.00000 -0.00009 -0.00009 -1.69121 X11 -3.98939 -0.00003 0.00000 -0.00003 -0.00003 -3.98942 Y11 3.45156 0.00000 0.00000 0.00012 0.00010 3.45166 Z11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X12 -1.24343 -0.00001 0.00000 -0.00002 -0.00002 -1.24345 Y12 4.44178 0.00001 0.00000 0.00001 0.00000 4.44178 Z12 1.69112 0.00001 0.00000 0.00009 0.00009 1.69121 X13 -1.93053 0.00006 0.00000 0.00008 0.00009 -1.93044 Y13 -0.55522 -0.00006 0.00000 -0.00005 -0.00007 -0.55529 Z13 -2.33854 0.00005 0.00000 0.00011 0.00011 -2.33843 X14 -1.22604 -0.00002 0.00000 -0.00005 -0.00003 -1.22608 Y14 -2.49030 0.00005 0.00000 0.00007 0.00006 -2.49024 Z14 -2.33098 -0.00001 0.00000 -0.00001 -0.00001 -2.33099 X15 -3.98939 -0.00001 0.00000 0.00005 0.00007 -3.98933 Y15 -0.54634 0.00001 0.00000 0.00007 0.00005 -0.54629 Z15 -2.29828 0.00000 0.00000 0.00005 0.00005 -2.29823 X16 -1.25023 0.00000 0.00000 -0.00013 -0.00012 -1.25035 Y16 0.44614 0.00001 0.00000 -0.00005 -0.00006 0.44608 Z16 -4.00603 -0.00002 0.00000 -0.00006 -0.00006 -4.00609 X17 2.98786 0.00011 0.00000 0.00012 0.00014 2.98800 Y17 -1.67148 -0.00023 0.00000 -0.00007 -0.00007 -1.67155 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X18 3.80951 -0.00008 0.00000 -0.00004 -0.00002 3.80949 Y18 -3.70313 0.00019 0.00000 0.00004 0.00004 -3.70309 Z18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-4.950392D-08 Optimization completed. -- Stationary point found. 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days 0 hours 18 minutes 32.2 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Feb 16 03:35:05 2015.