Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/107016/Gau-5324.inp" -scrdir="/home/scan-user-1/run/107016/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5325. 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 9-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.9053564.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf= conver=9 ---------------------------------------------------------------------- 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=2,6=9,38=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; ------------------------------------ kyh12_N(CH3)3(CH2OH)_frequency_6-31G ------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0.40009 -0.00967 0.00219 C 1.57093 0.57052 -0.7421 H 1.53624 1.65832 -0.67081 H 2.49275 0.202 -0.29161 H 1.52197 0.26178 -1.78714 C -0.90507 0.56633 -0.61085 H -0.82895 1.64775 -0.47279 H -0.87352 0.31595 -1.67551 C 0.40109 -1.50914 -0.11893 H 1.32368 -1.89751 0.31258 H -0.45636 -1.90342 0.42438 H 0.34511 -1.78156 -1.17414 C 0.46519 0.38064 1.45863 H 0.52425 1.46732 1.52869 H -0.43711 0.02337 1.95215 H 1.35251 -0.07089 1.90248 O -2.00465 0.08675 0.05834 H -2.45676 -0.59948 -0.45089 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 0.400091 -0.009674 0.002194 2 6 0 1.570926 0.570519 -0.742099 3 1 0 1.536239 1.658322 -0.670806 4 1 0 2.492745 0.202004 -0.291611 5 1 0 1.521969 0.261783 -1.787135 6 6 0 -0.905067 0.566325 -0.610849 7 1 0 -0.828946 1.647750 -0.472786 8 1 0 -0.873520 0.315950 -1.675507 9 6 0 0.401087 -1.509140 -0.118929 10 1 0 1.323681 -1.897510 0.312576 11 1 0 -0.456357 -1.903418 0.424384 12 1 0 0.345112 -1.781556 -1.174137 13 6 0 0.465185 0.380635 1.458634 14 1 0 0.524246 1.467318 1.528692 15 1 0 -0.437111 0.023372 1.952152 16 1 0 1.352510 -0.070889 1.902477 17 8 0 -2.004654 0.086754 0.058336 18 1 0 -2.456764 -0.599475 -0.450891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.503812 0.000000 3 H 2.127433 1.090688 0.000000 4 H 2.123754 1.090180 1.783131 0.000000 5 H 2.129319 1.090786 1.787936 1.783976 0.000000 6 C 1.552750 2.479473 2.675075 3.432167 2.714203 7 H 2.117355 2.644304 2.373483 3.627208 3.029062 8 H 2.131384 2.628949 2.935698 3.641413 2.398700 9 C 1.504350 2.466140 3.409685 2.707927 2.678704 10 H 2.124448 2.695299 3.695425 2.477844 3.018385 11 H 2.120852 3.404544 4.225621 3.693596 3.673239 12 H 2.127520 2.687291 3.674899 3.053799 2.436389 13 C 1.509237 2.470211 2.704470 2.684449 3.415543 14 H 2.127702 2.656366 2.428663 2.964711 3.666534 15 H 2.122342 3.404493 3.667026 3.694650 4.228132 16 H 2.126482 2.729999 3.105755 2.487695 3.708453 17 O 2.407332 3.695876 3.942004 4.512465 3.984152 18 H 2.952079 4.204281 4.592394 5.016511 4.284580 6 7 8 9 10 6 C 0.000000 7 H 1.092857 0.000000 8 H 1.094157 1.795053 0.000000 9 C 2.501115 3.406487 2.716342 0.000000 10 H 3.448263 4.221311 3.698590 1.090049 0.000000 11 H 2.715268 3.681648 3.083693 1.088969 1.783556 12 H 2.718968 3.691943 2.477088 1.091241 1.783636 13 C 2.488942 2.647780 3.408688 2.462532 2.690801 14 H 2.726235 2.422725 3.680528 3.404280 3.666074 15 H 2.661345 2.944905 3.665510 2.709344 3.078699 16 H 3.437950 3.654360 4.231645 2.657039 2.421809 17 O 1.373641 2.025114 2.082836 2.892385 3.883266 18 H 1.947419 2.774940 2.200988 3.017450 4.069342 11 12 13 14 15 11 H 0.000000 12 H 1.792337 0.000000 13 C 2.671294 3.408954 0.000000 14 H 3.680073 4.229959 1.090539 0.000000 15 H 2.459058 3.693687 1.088731 1.785639 0.000000 16 H 2.968993 3.661528 1.090053 1.786566 1.792790 17 O 2.547940 3.245146 2.854348 3.234693 2.459217 18 H 2.543227 3.125845 3.625560 4.132409 3.200243 16 17 18 16 H 0.000000 17 O 3.833570 0.000000 18 H 4.508693 0.966760 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 -0.400091 0.009674 0.002194 2 6 0 -1.570926 -0.570519 -0.742099 3 1 0 -1.536239 -1.658322 -0.670806 4 1 0 -2.492745 -0.202004 -0.291611 5 1 0 -1.521969 -0.261783 -1.787135 6 6 0 0.905067 -0.566325 -0.610849 7 1 0 0.828946 -1.647750 -0.472786 8 1 0 0.873520 -0.315950 -1.675507 9 6 0 -0.401087 1.509140 -0.118929 10 1 0 -1.323681 1.897510 0.312576 11 1 0 0.456357 1.903418 0.424384 12 1 0 -0.345112 1.781556 -1.174137 13 6 0 -0.465185 -0.380635 1.458634 14 1 0 -0.524246 -1.467318 1.528692 15 1 0 0.437111 -0.023372 1.952152 16 1 0 -1.352510 0.070889 1.902477 17 8 0 2.004654 -0.086754 0.058336 18 1 0 2.456764 0.599475 -0.450891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5528490 2.6803003 2.6737163 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 284.9050482789 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-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -289.394707237 A.U. after 13 cycles NFock= 13 Conv=0.96D-09 -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 1.34D+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= 1.55D+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 4.84D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.41D-08 1.52D-05. 16 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 6.98D-12 3.36D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 3.23D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 289 with 57 vectors. Isotropic polarizability for W= 0.000000 51.36 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 -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40421 -1.24405 -1.17541 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90389 -0.80329 -0.73459 -0.70803 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60344 -0.59483 -0.58369 Alpha occ. eigenvalues -- -0.57759 -0.57478 -0.57242 -0.52929 -0.48763 Alpha virt. eigenvalues -- -0.12459 -0.09723 -0.06800 -0.06443 -0.06156 Alpha virt. eigenvalues -- -0.05046 -0.02878 -0.02505 -0.01878 -0.01196 Alpha virt. eigenvalues -- 0.00022 0.00603 0.01063 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04671 0.07487 0.29050 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31337 0.33229 0.37271 0.42198 0.43042 Alpha virt. eigenvalues -- 0.46484 0.53798 0.54790 0.56262 0.58442 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64450 0.66459 0.66780 Alpha virt. eigenvalues -- 0.68397 0.69452 0.70825 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74012 0.74217 0.75662 0.77514 0.78095 Alpha virt. eigenvalues -- 0.83374 0.89919 0.99082 1.03816 1.06080 Alpha virt. eigenvalues -- 1.19257 1.26021 1.26823 1.27808 1.30643 Alpha virt. eigenvalues -- 1.31473 1.42939 1.43197 1.55179 1.60222 Alpha virt. eigenvalues -- 1.60797 1.62963 1.63727 1.64975 1.65623 Alpha virt. eigenvalues -- 1.68970 1.69919 1.72330 1.82401 1.82524 Alpha virt. eigenvalues -- 1.83683 1.85775 1.86329 1.87875 1.89287 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93149 1.93501 Alpha virt. eigenvalues -- 2.05323 2.11109 2.11932 2.14372 2.20433 Alpha virt. eigenvalues -- 2.22421 2.23116 2.27104 2.39914 2.40659 Alpha virt. eigenvalues -- 2.41754 2.44844 2.45107 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48938 2.50536 2.53003 2.63701 2.66908 Alpha virt. eigenvalues -- 2.68468 2.70200 2.73456 2.74439 2.74780 Alpha virt. eigenvalues -- 2.76838 2.81848 2.97622 3.03966 3.04954 Alpha virt. eigenvalues -- 3.06833 3.21018 3.22187 3.22353 3.23883 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31122 3.33349 3.79755 Alpha virt. eigenvalues -- 3.98781 4.31199 4.33469 4.34012 4.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.962885 0.232368 -0.029921 -0.027542 -0.029723 0.165877 2 C 0.232368 4.920458 0.389734 0.391297 0.389137 -0.035587 3 H -0.029921 0.389734 0.501421 -0.023139 -0.023641 -0.002557 4 H -0.027542 0.391297 -0.023139 0.496933 -0.023206 0.002799 5 H -0.029723 0.389137 -0.023641 -0.023206 0.506251 -0.003344 6 C 0.165877 -0.035587 -0.002557 0.002799 -0.003344 4.733963 7 H -0.048969 -0.000503 0.004629 -0.000247 -0.000398 0.402651 8 H -0.039510 0.000324 -0.000733 -0.000068 0.003941 0.386352 9 C 0.225054 -0.042114 0.004072 -0.003453 -0.003090 -0.033159 10 H -0.028515 -0.002642 0.000011 0.002948 -0.000388 0.003679 11 H -0.032504 0.004100 -0.000187 -0.000054 0.000036 -0.003738 12 H -0.030479 -0.003162 0.000004 -0.000342 0.003267 -0.002091 13 C 0.234241 -0.043568 -0.003422 -0.002435 0.003939 -0.039804 14 H -0.030275 -0.002715 0.003256 -0.000520 0.000042 -0.002217 15 H -0.028623 0.003707 0.000017 0.000007 -0.000182 -0.005796 16 H -0.029292 -0.003290 -0.000320 0.003097 -0.000009 0.003543 17 O -0.062572 0.002112 0.000045 -0.000081 0.000026 0.274765 18 H 0.000484 -0.000083 0.000004 0.000003 -0.000013 -0.025487 7 8 9 10 11 12 1 N -0.048969 -0.039510 0.225054 -0.028515 -0.032504 -0.030479 2 C -0.000503 0.000324 -0.042114 -0.002642 0.004100 -0.003162 3 H 0.004629 -0.000733 0.004072 0.000011 -0.000187 0.000004 4 H -0.000247 -0.000068 -0.003453 0.002948 -0.000054 -0.000342 5 H -0.000398 0.003941 -0.003090 -0.000388 0.000036 0.003267 6 C 0.402651 0.386352 -0.033159 0.003679 -0.003738 -0.002091 7 H 0.530543 -0.033450 0.004593 -0.000144 0.000225 -0.000034 8 H -0.033450 0.556291 -0.005391 -0.000040 0.000187 0.003612 9 C 0.004593 -0.005391 4.942799 0.392160 0.386634 0.387539 10 H -0.000144 -0.000040 0.392160 0.493681 -0.021882 -0.023187 11 H 0.000225 0.000187 0.386634 -0.021882 0.498280 -0.023882 12 H -0.000034 0.003612 0.387539 -0.023187 -0.023882 0.514768 13 C -0.004801 0.004341 -0.046608 -0.003365 -0.002799 0.003936 14 H 0.003717 -0.000023 0.003874 0.000018 0.000042 -0.000202 15 H -0.000241 0.000336 -0.003006 -0.000307 0.003211 0.000014 16 H -0.000042 -0.000158 -0.003240 0.003395 -0.000539 0.000049 17 O -0.037692 -0.025108 -0.000086 0.000204 0.010584 -0.000482 18 H 0.005453 -0.011227 0.001972 -0.000018 0.000198 -0.000044 13 14 15 16 17 18 1 N 0.234241 -0.030275 -0.028623 -0.029292 -0.062572 0.000484 2 C -0.043568 -0.002715 0.003707 -0.003290 0.002112 -0.000083 3 H -0.003422 0.003256 0.000017 -0.000320 0.000045 0.000004 4 H -0.002435 -0.000520 0.000007 0.003097 -0.000081 0.000003 5 H 0.003939 0.000042 -0.000182 -0.000009 0.000026 -0.000013 6 C -0.039804 -0.002217 -0.005796 0.003543 0.274765 -0.025487 7 H -0.004801 0.003717 -0.000241 -0.000042 -0.037692 0.005453 8 H 0.004341 -0.000023 0.000336 -0.000158 -0.025108 -0.011227 9 C -0.046608 0.003874 -0.003006 -0.003240 -0.000086 0.001972 10 H -0.003365 0.000018 -0.000307 0.003395 0.000204 -0.000018 11 H -0.002799 0.000042 0.003211 -0.000539 0.010584 0.000198 12 H 0.003936 -0.000202 0.000014 0.000049 -0.000482 -0.000044 13 C 4.938281 0.389072 0.389122 0.391115 -0.004475 0.000025 14 H 0.389072 0.506170 -0.021558 -0.024009 -0.000240 0.000003 15 H 0.389122 -0.021558 0.474007 -0.022301 0.011014 -0.000288 16 H 0.391115 -0.024009 -0.022301 0.505071 0.000073 -0.000005 17 O -0.004475 -0.000240 0.011014 0.000073 8.022591 0.297590 18 H 0.000025 0.000003 -0.000288 -0.000005 0.297590 0.377020 Mulliken charges: 1 1 N -0.402986 2 C -0.199572 3 H 0.180728 4 H 0.184004 5 H 0.177351 6 C 0.180153 7 H 0.174711 8 H 0.160323 9 C -0.208549 10 H 0.184393 11 H 0.182088 12 H 0.170717 13 C -0.202795 14 H 0.175562 15 H 0.200867 16 H 0.176863 17 O -0.488271 18 H 0.354413 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.402986 2 C 0.342511 6 C 0.515187 9 C 0.328649 13 C 0.350497 17 O -0.133858 APT charges: 1 1 N -0.445051 2 C 0.181505 3 H 0.050270 4 H 0.053744 5 H 0.046043 6 C 0.702386 7 H 0.009821 8 H -0.001567 9 C 0.165996 10 H 0.055082 11 H 0.061145 12 H 0.040955 13 C 0.172452 14 H 0.047179 15 H 0.076050 16 H 0.048826 17 O -0.576555 18 H 0.311719 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.445051 2 C 0.331562 6 C 0.710640 9 C 0.323178 13 C 0.344508 17 O -0.264836 Electronic spatial extent (au): = 608.4848 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4719 Y= 0.7879 Z= -1.3319 Tot= 2.1357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4178 YY= -30.0473 ZZ= -30.4791 XY= 2.8294 XZ= -3.0424 YZ= -0.3210 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2302 YY= -0.3992 ZZ= -0.8310 XY= 2.8294 XZ= -3.0424 YZ= -0.3210 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.8217 YYY= 1.2216 ZZZ= 0.5297 XYY= 1.6877 XXY= 7.7556 XXZ= -7.8373 XZZ= 0.7812 YZZ= -0.3527 YYZ= -0.6179 XYZ= -1.4769 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2900 YYYY= -175.1767 ZZZZ= -176.0175 XXXY= 22.9150 XXXZ= -16.2143 YYYX= 1.3375 YYYZ= -0.9426 ZZZX= -1.9349 ZZZY= -3.3388 XXYY= -82.0811 XXZZ= -82.6882 YYZZ= -62.6009 XXYZ= 1.0194 YYXZ= -1.2740 ZZXY= 1.5992 N-N= 2.849050482789D+02 E-N=-1.231896200155D+03 KE= 2.866401946921D+02 Exact polarizability: 53.741 1.469 50.346 -0.263 -0.353 49.982 Approx polarizability: 71.845 1.918 68.334 0.506 -0.623 68.195 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 --- -8.4547 -5.0213 -0.9870 -0.0008 0.0010 0.0010 Low frequencies --- 131.1069 213.4697 255.7141 Diagonal vibrational polarizability: 22.9774525 20.6798707 9.5694520 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 -- 131.1066 213.4693 255.7141 Red. masses -- 2.1487 1.1242 2.6301 Frc consts -- 0.0218 0.0302 0.1013 IR Inten -- 5.0743 3.3555 28.7397 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 0.00 0.04 -0.04 0.00 0.02 -0.01 -0.09 0.04 0.04 3 1 0.04 0.03 -0.20 -0.23 0.03 0.28 -0.06 0.03 -0.12 4 1 0.00 -0.06 0.04 0.00 0.33 -0.26 -0.02 -0.05 0.26 5 1 -0.03 0.20 0.01 0.22 -0.27 -0.09 -0.28 0.19 0.08 6 6 0.00 -0.10 0.09 0.00 -0.02 0.02 -0.01 -0.02 0.00 7 1 0.09 -0.07 0.38 0.02 -0.02 0.07 0.04 -0.02 -0.01 8 1 -0.10 -0.38 0.03 -0.02 -0.08 0.01 0.10 -0.02 -0.01 9 6 0.10 -0.04 0.04 0.04 -0.01 0.02 0.11 -0.04 -0.09 10 1 0.03 0.00 -0.16 0.17 0.03 0.27 0.27 0.06 0.17 11 1 0.01 -0.08 0.21 0.20 -0.07 -0.19 0.31 -0.12 -0.35 12 1 0.33 -0.03 0.05 -0.22 0.00 0.01 -0.17 -0.08 -0.11 13 6 -0.10 -0.04 0.02 -0.04 -0.02 0.00 0.11 -0.08 -0.06 14 1 -0.34 -0.02 0.01 0.25 -0.04 0.00 0.00 -0.08 -0.11 15 1 -0.02 -0.23 0.03 -0.18 0.22 0.10 0.20 -0.19 -0.14 16 1 0.00 0.15 0.03 -0.20 -0.27 -0.09 0.20 0.00 0.05 17 8 0.01 0.16 -0.12 0.00 0.05 -0.03 -0.14 0.14 0.15 18 1 -0.11 0.09 -0.32 0.03 -0.05 -0.13 0.20 -0.26 -0.07 4 5 6 A A A Frequencies -- 267.8991 287.1954 342.0585 Red. masses -- 1.0716 1.1480 1.5440 Frc consts -- 0.0453 0.0558 0.1064 IR Inten -- 1.4511 0.0212 50.9843 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 -0.02 0.00 0.01 -0.04 0.02 0.04 -0.08 0.02 0.08 3 1 -0.27 0.02 0.36 -0.08 0.02 0.05 -0.08 0.02 0.03 4 1 0.00 0.35 -0.23 -0.01 0.07 0.07 -0.02 0.01 0.21 5 1 0.19 -0.33 -0.08 -0.07 0.01 0.03 -0.20 0.07 0.09 6 6 0.01 0.02 -0.02 -0.01 0.00 -0.02 0.07 0.04 -0.01 7 1 0.03 0.01 -0.06 0.01 -0.01 -0.04 0.14 0.04 -0.06 8 1 0.02 0.07 -0.01 0.00 0.02 -0.01 0.04 0.11 0.00 9 6 0.00 -0.02 -0.01 0.05 -0.01 -0.02 0.05 -0.03 -0.07 10 1 -0.07 -0.02 -0.17 -0.13 -0.01 -0.41 0.14 0.07 0.03 11 1 -0.10 0.00 0.13 -0.18 0.01 0.32 0.14 -0.04 -0.21 12 1 0.17 -0.02 0.00 0.48 -0.03 -0.01 -0.08 -0.11 -0.10 13 6 0.04 -0.03 -0.01 0.04 -0.02 -0.01 -0.09 -0.04 -0.01 14 1 -0.28 -0.01 -0.03 0.41 -0.04 -0.01 -0.09 -0.04 -0.04 15 1 0.20 -0.30 -0.10 -0.12 0.28 0.06 -0.14 -0.05 0.08 16 1 0.22 0.22 0.10 -0.15 -0.33 -0.08 -0.13 -0.07 -0.07 17 8 -0.01 0.02 0.02 -0.04 0.02 0.02 0.08 -0.01 -0.01 18 1 -0.08 0.13 0.10 -0.04 0.03 0.04 -0.38 0.59 0.38 7 8 9 A A A Frequencies -- 355.2673 392.8469 433.6014 Red. masses -- 2.1966 1.6667 2.5018 Frc consts -- 0.1633 0.1515 0.2771 IR Inten -- 4.3505 27.6888 3.6229 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 -0.05 0.15 -0.05 0.03 -0.03 -0.11 0.13 0.03 -0.03 3 1 -0.20 0.14 -0.15 0.07 -0.03 -0.18 0.19 0.03 -0.10 4 1 -0.01 0.24 -0.04 -0.04 -0.10 -0.18 0.03 -0.06 -0.18 5 1 0.01 0.24 -0.02 0.12 0.04 -0.08 0.29 0.09 -0.01 6 6 0.05 -0.11 0.11 -0.06 -0.03 -0.01 -0.12 0.07 0.04 7 1 0.03 -0.07 0.36 0.01 -0.03 0.01 -0.13 0.06 -0.05 8 1 0.07 -0.35 0.05 -0.06 -0.04 -0.01 -0.20 0.15 0.06 9 6 -0.17 0.00 -0.05 0.07 -0.04 0.06 0.03 0.04 -0.17 10 1 -0.21 -0.13 -0.02 0.14 0.02 0.16 0.04 0.19 -0.27 11 1 -0.21 0.17 -0.10 0.13 -0.14 0.03 0.06 0.16 -0.30 12 1 -0.27 -0.03 -0.06 0.01 0.03 0.07 0.02 -0.28 -0.25 13 6 0.12 -0.04 -0.02 0.10 0.09 0.04 0.02 -0.15 0.12 14 1 0.24 -0.05 -0.06 0.18 0.09 0.17 0.05 -0.16 -0.10 15 1 0.15 0.01 -0.10 0.13 0.20 -0.11 0.04 -0.23 0.14 16 1 0.13 -0.15 0.10 0.12 0.09 0.08 0.02 -0.25 0.22 17 8 0.06 -0.02 0.01 -0.09 -0.01 0.00 -0.05 -0.02 -0.03 18 1 -0.17 0.18 0.07 -0.49 0.49 0.31 -0.10 0.03 -0.01 10 11 12 A A A Frequencies -- 448.7456 551.8069 736.4924 Red. masses -- 2.1529 3.0585 4.1974 Frc consts -- 0.2554 0.5487 1.3414 IR Inten -- 6.3094 2.2737 21.8469 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 -0.11 0.06 0.20 0.10 0.13 -0.09 -0.05 -0.06 3 1 0.22 -0.09 0.26 0.12 0.10 0.13 -0.02 -0.05 -0.07 4 1 -0.02 -0.20 0.06 0.26 0.15 0.20 -0.17 -0.12 -0.15 5 1 -0.09 -0.30 0.00 0.10 0.08 0.12 -0.03 -0.06 -0.07 6 6 -0.04 -0.05 0.08 -0.02 -0.11 -0.10 0.22 -0.19 -0.21 7 1 -0.11 0.00 0.34 0.01 -0.11 -0.08 0.22 -0.18 -0.15 8 1 0.02 -0.31 0.01 0.00 -0.15 -0.12 0.26 -0.17 -0.21 9 6 0.04 0.17 0.02 -0.06 -0.01 0.01 -0.01 0.26 -0.02 10 1 0.06 0.18 0.07 -0.15 -0.30 0.07 -0.02 0.25 -0.03 11 1 0.06 0.07 0.06 -0.15 0.22 -0.02 -0.01 0.26 -0.02 12 1 0.05 0.25 0.04 -0.22 0.03 0.01 -0.01 0.24 -0.03 13 6 0.02 -0.07 -0.14 -0.05 0.01 -0.04 -0.02 -0.07 0.26 14 1 0.05 -0.08 -0.34 -0.20 0.02 -0.03 -0.03 -0.07 0.23 15 1 0.03 -0.16 -0.09 -0.16 -0.05 0.19 -0.02 -0.06 0.26 16 1 0.03 -0.18 -0.01 -0.14 0.10 -0.29 -0.03 -0.07 0.24 17 8 -0.02 -0.03 0.00 -0.18 0.01 0.00 -0.07 0.03 0.02 18 1 -0.23 0.18 0.10 -0.27 0.17 0.14 0.04 0.01 0.10 13 14 15 A A A Frequencies -- 838.5663 931.4352 982.3595 Red. masses -- 3.2723 2.4737 2.3497 Frc consts -- 1.3557 1.2645 1.3360 IR Inten -- 96.0471 22.4442 11.8516 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 -0.13 -0.14 2 6 -0.12 -0.10 -0.12 -0.02 -0.04 0.03 0.17 0.05 0.07 3 1 -0.32 -0.10 -0.09 -0.20 -0.07 -0.21 -0.10 0.03 0.03 4 1 0.13 0.14 0.18 -0.04 0.04 -0.09 0.30 0.18 0.22 5 1 -0.32 -0.06 -0.12 0.24 0.18 0.11 -0.06 0.07 0.06 6 6 -0.17 0.09 0.11 0.01 -0.09 0.05 -0.05 0.01 0.03 7 1 -0.06 0.06 -0.01 0.17 -0.16 -0.40 0.03 -0.01 -0.07 8 1 -0.10 0.04 0.09 -0.16 0.38 0.17 0.01 0.05 0.04 9 6 0.04 0.13 -0.03 0.01 0.18 0.02 -0.05 0.10 -0.06 10 1 -0.07 -0.25 0.07 -0.03 0.17 -0.06 0.07 0.20 0.09 11 1 -0.06 0.29 0.02 0.01 0.28 -0.07 0.07 -0.38 0.10 12 1 -0.10 0.26 0.00 -0.03 -0.09 -0.05 0.12 0.36 0.01 13 6 0.03 -0.05 0.12 0.01 0.03 -0.19 -0.05 -0.07 0.06 14 1 -0.10 -0.04 0.21 0.00 0.04 0.04 0.10 -0.06 0.36 15 1 -0.07 -0.03 0.29 -0.01 0.08 -0.20 0.08 0.16 -0.34 16 1 -0.06 0.10 -0.23 0.04 0.08 -0.17 0.07 0.06 0.16 17 8 0.04 -0.01 0.00 0.01 0.02 0.00 0.04 0.00 0.01 18 1 -0.12 0.04 -0.07 -0.15 0.00 -0.17 -0.04 0.00 -0.07 16 17 18 A A A Frequencies -- 1032.7205 1075.1440 1122.2306 Red. masses -- 1.2959 1.1952 1.4485 Frc consts -- 0.8143 0.8140 1.0748 IR Inten -- 20.0710 0.3301 37.8808 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 0.00 -0.04 0.02 0.00 0.06 -0.05 0.04 -0.07 -0.06 3 1 -0.18 -0.06 -0.15 0.23 0.08 0.26 -0.35 -0.08 -0.02 4 1 0.03 0.10 -0.04 0.01 -0.12 0.12 0.34 0.25 0.28 5 1 0.14 0.14 0.08 -0.26 -0.23 -0.14 -0.29 0.07 -0.04 6 6 0.00 0.09 -0.06 0.00 0.01 0.00 0.07 0.03 0.03 7 1 -0.02 0.16 0.43 0.00 0.01 0.04 0.10 0.03 0.09 8 1 0.00 -0.40 -0.18 0.00 -0.03 -0.01 -0.11 0.02 0.03 9 6 -0.03 0.04 0.03 0.04 0.01 0.07 0.01 0.00 0.01 10 1 0.03 0.29 -0.06 -0.07 -0.02 -0.15 0.00 0.01 0.00 11 1 0.08 -0.05 -0.08 -0.01 0.37 -0.13 0.00 0.07 -0.01 12 1 0.09 -0.18 -0.02 -0.09 -0.37 -0.04 -0.01 -0.05 0.00 13 6 0.03 -0.03 -0.04 -0.04 -0.06 -0.02 -0.07 0.06 -0.01 14 1 -0.08 -0.01 0.20 0.08 -0.04 0.39 0.17 0.03 -0.26 15 1 -0.06 0.07 0.06 0.03 0.20 -0.33 0.10 -0.09 -0.21 16 1 -0.01 0.13 -0.27 0.09 0.15 0.03 0.04 -0.16 0.45 17 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.07 -0.02 -0.05 18 1 0.28 0.00 0.29 0.03 0.00 0.03 0.16 -0.02 0.18 19 20 21 A A A Frequencies -- 1132.5310 1183.9091 1219.1783 Red. masses -- 1.2687 3.3466 1.2609 Frc consts -- 0.9587 2.7637 1.1043 IR Inten -- 6.7741 90.6750 8.2014 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 0.02 -0.01 -0.06 -0.04 0.04 0.02 0.00 -0.07 0.06 3 1 -0.10 -0.01 0.08 0.16 0.05 0.03 -0.22 -0.10 -0.25 4 1 0.18 0.09 0.18 -0.16 -0.12 -0.09 0.01 0.15 -0.11 5 1 -0.25 -0.04 -0.08 0.07 -0.07 -0.01 0.22 0.22 0.15 6 6 0.03 -0.03 0.03 0.22 0.11 0.22 0.02 0.04 0.00 7 1 -0.17 -0.04 -0.15 0.14 0.09 0.10 -0.34 0.07 0.01 8 1 0.18 0.14 0.07 0.27 0.34 0.28 0.47 -0.02 -0.03 9 6 -0.09 -0.02 0.05 0.01 0.00 -0.06 0.05 -0.02 0.03 10 1 0.06 0.51 -0.09 0.05 -0.12 0.12 -0.04 -0.11 -0.08 11 1 0.12 -0.23 -0.12 -0.07 -0.07 0.12 -0.03 0.25 -0.04 12 1 0.18 -0.30 0.00 -0.02 0.32 0.01 -0.10 -0.13 0.00 13 6 0.05 -0.01 0.01 0.05 -0.07 -0.02 -0.04 -0.02 0.01 14 1 -0.10 0.00 0.02 -0.10 -0.04 0.32 0.07 -0.02 0.09 15 1 -0.06 -0.01 0.22 -0.09 0.12 0.11 0.02 0.07 -0.17 16 1 -0.03 0.05 -0.21 0.04 0.16 -0.27 0.04 0.04 0.12 17 8 -0.01 0.00 0.00 -0.19 -0.08 -0.15 -0.01 -0.01 0.01 18 1 -0.26 -0.01 -0.23 0.04 -0.12 0.04 -0.30 -0.03 -0.29 22 23 24 A A A Frequencies -- 1275.8684 1289.2718 1329.5587 Red. masses -- 2.0434 1.8706 1.7317 Frc consts -- 1.9598 1.8320 1.8036 IR Inten -- 5.9991 1.5424 19.4054 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.13 0.12 0.16 -0.07 -0.07 0.00 -0.13 0.13 2 6 -0.05 -0.04 -0.03 -0.08 0.04 0.05 0.00 0.06 -0.05 3 1 -0.03 -0.03 -0.01 0.28 0.04 -0.09 0.09 0.07 0.22 4 1 -0.01 0.03 -0.01 -0.26 -0.15 -0.18 0.02 -0.17 0.16 5 1 0.02 0.06 0.01 0.28 -0.11 0.02 -0.10 -0.16 -0.12 6 6 0.00 -0.04 -0.04 -0.01 0.03 0.04 0.01 0.09 -0.06 7 1 -0.21 -0.02 -0.02 0.13 0.00 -0.05 -0.25 0.14 0.16 8 1 -0.15 0.00 -0.03 0.13 -0.05 0.01 0.47 -0.24 -0.15 9 6 -0.06 -0.05 -0.09 -0.09 0.02 0.04 0.00 0.04 -0.06 10 1 0.13 0.05 0.22 0.02 0.34 -0.03 0.04 -0.10 0.14 11 1 -0.05 -0.35 0.12 0.14 -0.20 -0.15 -0.05 -0.10 0.13 12 1 0.16 0.36 0.03 0.22 -0.20 0.00 0.01 0.15 -0.02 13 6 -0.07 -0.09 -0.06 -0.09 0.04 0.02 -0.01 0.05 -0.04 14 1 0.16 -0.07 0.43 0.24 0.01 -0.17 0.02 0.04 -0.09 15 1 -0.04 0.23 -0.33 0.12 -0.11 -0.24 0.02 -0.12 0.05 16 1 0.18 0.24 0.09 0.02 -0.08 0.35 -0.02 -0.12 0.11 17 8 0.01 0.02 0.02 -0.02 -0.01 -0.02 0.00 -0.02 0.03 18 1 -0.03 0.03 0.00 -0.01 -0.01 0.00 -0.33 -0.07 -0.34 25 26 27 A A A Frequencies -- 1397.1431 1432.9918 1444.7688 Red. masses -- 1.1764 1.1980 1.1431 Frc consts -- 1.3529 1.4495 1.4058 IR Inten -- 17.2048 3.0383 6.6468 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 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 3 1 0.05 -0.01 -0.02 0.12 -0.01 0.16 0.05 0.01 0.04 4 1 0.02 0.10 -0.04 0.13 0.13 0.14 0.02 0.00 0.05 5 1 -0.02 0.05 0.02 0.12 0.17 0.04 0.04 0.00 0.00 6 6 0.03 0.06 -0.04 -0.09 0.00 0.02 0.00 0.00 0.00 7 1 0.62 0.06 0.18 0.59 -0.09 -0.23 -0.06 0.00 0.00 8 1 -0.38 -0.08 -0.07 0.58 -0.17 -0.04 0.04 -0.01 0.00 9 6 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.08 0.00 10 1 0.02 0.07 -0.03 -0.02 -0.10 0.06 0.18 0.41 -0.03 11 1 -0.01 0.04 -0.02 0.02 -0.08 0.02 -0.17 0.41 -0.08 12 1 -0.01 0.04 0.02 0.03 -0.06 -0.02 0.02 0.39 0.11 13 6 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.06 14 1 0.00 -0.01 0.00 0.02 -0.02 -0.06 -0.01 -0.03 -0.34 15 1 -0.03 0.05 0.01 0.01 0.07 -0.07 0.17 0.10 -0.34 16 1 0.03 0.05 0.01 0.00 0.09 -0.09 -0.14 0.09 -0.33 17 8 -0.01 -0.05 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 18 1 -0.40 -0.15 -0.43 0.10 0.00 0.08 0.03 0.00 0.01 28 29 30 A A A Frequencies -- 1451.9230 1486.1113 1495.8816 Red. masses -- 1.1446 1.0445 1.0607 Frc consts -- 1.4216 1.3591 1.3984 IR Inten -- 9.2227 0.1089 5.2985 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 0.06 0.03 0.03 0.00 0.02 -0.02 0.05 -0.01 -0.01 3 1 -0.37 -0.01 -0.20 -0.24 0.01 0.04 -0.22 0.02 0.45 4 1 -0.21 -0.22 -0.29 0.00 -0.28 0.21 -0.20 -0.23 -0.31 5 1 -0.37 -0.19 -0.06 0.22 -0.08 -0.03 -0.23 0.44 0.11 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.02 7 1 0.10 0.00 -0.02 0.01 0.00 -0.02 0.03 -0.01 -0.10 8 1 0.06 -0.04 -0.01 0.00 -0.02 0.00 0.01 -0.10 -0.01 9 6 0.00 0.04 -0.01 0.02 -0.01 0.02 -0.02 -0.02 0.01 10 1 -0.07 -0.20 0.06 -0.13 0.08 -0.37 0.02 0.01 0.05 11 1 0.07 -0.21 0.06 0.10 -0.14 -0.02 0.03 0.17 -0.20 12 1 0.02 -0.18 -0.06 -0.31 0.18 0.05 0.21 0.13 0.06 13 6 -0.01 -0.02 0.05 -0.03 -0.03 0.00 -0.02 0.01 -0.02 14 1 0.02 -0.03 -0.28 0.34 -0.05 -0.20 0.21 0.01 0.15 15 1 0.12 0.13 -0.29 -0.15 0.02 0.21 0.00 -0.23 0.14 16 1 -0.08 0.14 -0.28 0.22 0.41 0.03 0.02 0.04 0.02 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.01 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1501.2793 1503.6266 1513.5483 Red. masses -- 1.1031 1.0842 1.0897 Frc consts -- 1.4648 1.4442 1.4708 IR Inten -- 3.4419 1.2057 25.6365 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 -0.03 -0.03 -0.03 0.02 0.01 0.03 -0.01 -0.01 0.00 3 1 0.23 0.01 0.26 0.04 -0.01 -0.27 0.17 0.00 -0.01 4 1 0.05 0.15 0.01 -0.04 0.14 -0.21 0.05 0.14 0.00 5 1 0.07 0.29 0.07 -0.28 -0.19 -0.05 0.00 0.02 0.01 6 6 0.04 0.00 0.00 -0.03 0.00 0.01 0.04 0.03 0.03 7 1 -0.15 0.02 0.04 0.13 -0.03 -0.06 -0.18 -0.01 -0.32 8 1 -0.17 0.03 0.01 0.14 -0.04 0.00 -0.20 -0.31 -0.05 9 6 0.02 0.04 0.00 0.02 -0.03 -0.02 -0.01 0.02 -0.02 10 1 -0.08 -0.06 -0.11 0.18 0.34 0.01 0.13 -0.06 0.36 11 1 0.02 -0.28 0.21 -0.26 0.09 0.34 -0.14 0.13 0.12 12 1 -0.28 -0.17 -0.07 -0.30 -0.02 -0.03 0.20 -0.26 -0.07 13 6 -0.02 0.02 0.04 -0.02 0.02 -0.03 -0.01 -0.03 0.01 14 1 0.27 -0.01 0.01 0.27 0.02 0.22 0.19 -0.04 -0.30 15 1 0.24 -0.31 -0.20 0.01 -0.32 0.18 -0.14 0.13 0.16 16 1 -0.19 0.06 -0.37 0.02 0.04 0.01 0.19 0.36 0.01 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.03 0.00 -0.03 0.05 0.00 0.03 -0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1521.4106 1530.2266 1540.4673 Red. masses -- 1.0549 1.0763 1.0730 Frc consts -- 1.4387 1.4849 1.5003 IR Inten -- 32.9422 17.1923 51.1024 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.03 0.03 -0.02 0.00 0.00 0.03 -0.02 -0.02 2 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 3 1 0.39 0.00 -0.04 0.06 0.00 -0.11 -0.03 0.01 0.29 4 1 0.00 0.41 -0.34 0.07 0.08 0.07 -0.08 -0.09 -0.11 5 1 -0.40 0.08 0.02 0.03 -0.11 -0.03 -0.03 0.27 0.07 6 6 0.00 0.00 -0.01 -0.03 -0.04 -0.05 -0.03 -0.03 -0.03 7 1 -0.09 0.01 0.05 0.06 0.03 0.46 0.03 0.02 0.34 8 1 0.09 0.04 0.01 0.12 0.45 0.08 0.09 0.33 0.06 9 6 0.00 0.00 0.02 -0.02 0.01 0.00 0.01 0.01 -0.02 10 1 -0.17 -0.06 -0.28 0.02 -0.17 0.23 0.14 0.19 0.11 11 1 0.19 -0.12 -0.20 0.03 0.14 -0.16 -0.20 -0.02 0.33 12 1 -0.06 0.23 0.07 0.34 -0.05 0.00 -0.20 -0.22 -0.08 13 6 0.00 -0.01 0.00 -0.02 0.00 0.01 0.01 -0.02 0.01 14 1 -0.01 -0.02 -0.18 0.36 -0.02 -0.04 -0.17 -0.02 -0.22 15 1 -0.11 0.17 0.07 0.02 -0.22 0.10 -0.14 0.32 0.03 16 1 0.12 0.13 0.09 0.04 0.25 -0.14 0.13 0.05 0.19 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.02 0.03 0.00 0.00 -0.01 0.03 0.00 0.01 37 38 39 A A A Frequencies -- 3074.3279 3085.3304 3088.5881 Red. masses -- 1.0558 1.0316 1.0312 Frc consts -- 5.8792 5.7858 5.7958 IR Inten -- 8.9905 1.8117 2.2422 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 0.00 0.01 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 3 1 0.01 -0.12 0.01 -0.02 0.51 -0.04 -0.01 0.18 -0.01 4 1 -0.08 0.04 0.05 0.41 -0.17 -0.21 0.13 -0.05 -0.07 5 1 0.01 0.04 -0.12 -0.03 -0.15 0.50 -0.01 -0.05 0.15 6 6 -0.01 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.04 0.58 -0.09 0.01 0.08 -0.01 0.00 0.06 -0.01 8 1 0.02 -0.19 0.75 0.00 -0.03 0.11 0.00 -0.01 0.06 9 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 -0.01 10 1 -0.03 0.01 0.02 -0.20 0.08 0.10 0.37 -0.15 -0.17 11 1 0.03 0.01 0.02 0.17 0.07 0.11 -0.31 -0.14 -0.20 12 1 0.00 0.01 -0.05 0.02 0.07 -0.28 -0.03 -0.12 0.49 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 14 1 0.00 -0.04 0.00 0.00 -0.09 0.00 -0.02 -0.34 0.02 15 1 0.02 0.01 0.01 0.05 0.02 0.02 0.23 0.09 0.12 16 1 -0.02 0.01 0.01 -0.06 0.03 0.03 -0.27 0.14 0.13 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.6740 3146.6745 3181.9236 Red. masses -- 1.0330 1.1152 1.1084 Frc consts -- 5.8286 6.5058 6.6121 IR Inten -- 1.2571 4.2650 0.0202 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 -0.01 0.00 0.01 0.00 0.01 0.03 -0.05 3 1 -0.01 0.18 -0.01 0.00 -0.05 0.00 0.02 -0.33 0.02 4 1 0.15 -0.06 -0.07 0.00 0.00 0.00 -0.15 0.07 0.07 5 1 -0.01 -0.06 0.19 0.00 -0.02 0.05 -0.03 -0.14 0.47 6 6 0.00 0.00 -0.01 0.00 -0.08 0.06 0.00 0.00 0.00 7 1 0.00 0.08 -0.01 0.05 0.78 -0.11 0.00 0.00 0.00 8 1 0.00 -0.03 0.12 -0.01 0.14 -0.58 0.00 0.00 0.00 9 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 0.01 0.06 10 1 0.21 -0.08 -0.10 -0.03 0.01 0.01 0.44 -0.18 -0.20 11 1 -0.18 -0.08 -0.12 0.01 0.00 0.00 -0.11 -0.04 -0.05 12 1 -0.02 -0.07 0.30 0.00 0.00 0.02 0.02 0.12 -0.50 13 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.01 -0.02 -0.01 14 1 0.03 0.51 -0.03 0.00 -0.02 0.00 0.01 0.16 -0.01 15 1 -0.34 -0.14 -0.18 -0.01 0.00 -0.01 0.02 0.00 0.01 16 1 0.39 -0.21 -0.19 0.03 -0.01 -0.02 -0.13 0.07 0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3184.4606 3186.2397 3189.6237 Red. masses -- 1.1086 1.1087 1.1082 Frc consts -- 6.6234 6.6315 6.6428 IR Inten -- 1.1417 0.4911 0.8739 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 -0.07 0.03 -0.05 0.02 0.06 -0.03 0.04 0.02 3 1 -0.03 0.64 -0.04 0.00 -0.14 0.02 0.01 -0.32 0.03 4 1 -0.18 0.07 0.10 0.54 -0.22 -0.27 0.38 -0.15 -0.19 5 1 0.03 0.12 -0.42 0.02 0.13 -0.42 0.00 0.04 -0.10 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.05 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.01 -0.03 0.00 0.00 0.01 9 6 -0.02 0.01 0.05 -0.01 0.00 0.02 -0.01 0.00 0.03 10 1 0.33 -0.13 -0.15 0.12 -0.05 -0.05 0.15 -0.06 -0.07 11 1 -0.08 -0.03 -0.04 -0.03 -0.01 -0.02 -0.08 -0.03 -0.04 12 1 0.02 0.10 -0.39 0.01 0.04 -0.15 0.01 0.05 -0.19 13 6 0.00 0.01 0.00 0.02 -0.05 -0.01 -0.03 0.07 0.02 14 1 -0.01 -0.09 0.00 0.03 0.41 -0.02 -0.04 -0.56 0.03 15 1 -0.02 -0.01 -0.01 0.04 0.01 0.01 -0.08 -0.02 -0.04 16 1 0.09 -0.04 -0.04 -0.32 0.16 0.15 0.43 -0.21 -0.21 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 -- 3198.9889 3206.1836 3824.7052 Red. masses -- 1.1082 1.1083 1.0678 Frc consts -- 6.6817 6.7125 9.2031 IR Inten -- 0.1528 0.3598 105.1371 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 9 6 -0.08 -0.01 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 10 1 0.38 -0.16 -0.19 0.10 -0.04 -0.05 0.00 0.00 0.00 11 1 0.64 0.29 0.41 0.16 0.07 0.10 0.00 0.00 0.00 12 1 -0.02 -0.06 0.23 0.00 -0.01 0.05 0.00 0.00 0.00 13 6 0.02 0.01 0.00 -0.09 -0.03 -0.02 0.00 0.00 0.00 14 1 0.00 -0.09 0.01 0.00 0.26 -0.01 0.00 0.00 0.00 15 1 -0.17 -0.07 -0.09 0.69 0.28 0.37 0.00 0.00 0.00 16 1 -0.06 0.04 0.03 0.33 -0.18 -0.17 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.04 -0.03 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.47 -0.71 0.52 ------------------- - 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 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 8 and mass 15.99491 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 -- 396.39821 673.33546 674.99354 X 0.99972 0.01433 -0.01857 Y -0.02113 0.89394 -0.44768 Z 0.01018 0.44795 0.89400 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21850 0.12863 0.12832 Rotational constants (GHZ): 4.55285 2.68030 2.67372 Zero-point vibrational energy 443276.7 (Joules/Mol) 105.94567 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.63 307.13 367.92 385.45 413.21 (Kelvin) 492.15 511.15 565.22 623.85 645.64 793.93 1059.65 1206.51 1340.13 1413.39 1485.85 1546.89 1614.64 1629.46 1703.38 1754.12 1835.69 1854.97 1912.94 2010.17 2061.75 2078.70 2088.99 2138.18 2152.24 2160.00 2163.38 2177.66 2188.97 2201.65 2216.39 4423.27 4439.10 4443.78 4452.54 4527.36 4578.07 4581.72 4584.28 4589.15 4602.63 4612.98 5502.89 Zero-point correction= 0.168835 (Hartree/Particle) Thermal correction to Energy= 0.176525 Thermal correction to Enthalpy= 0.177469 Thermal correction to Gibbs Free Energy= 0.138222 Sum of electronic and zero-point Energies= -289.225872 Sum of electronic and thermal Energies= -289.218183 Sum of electronic and thermal Enthalpies= -289.217238 Sum of electronic and thermal Free Energies= -289.256485 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.771 28.604 82.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.691 Vibrational 108.993 22.643 16.504 Vibration 1 0.612 1.922 2.930 Vibration 2 0.644 1.820 2.014 Vibration 3 0.666 1.753 1.691 Vibration 4 0.673 1.732 1.610 Vibration 5 0.684 1.697 1.490 Vibration 6 0.721 1.591 1.203 Vibration 7 0.731 1.564 1.143 Vibration 8 0.760 1.485 0.989 Vibration 9 0.794 1.397 0.847 Vibration 10 0.808 1.364 0.800 Vibration 11 0.907 1.136 0.540 Q Log10(Q) Ln(Q) Total Bot 0.264503D-63 -63.577569 -146.392763 Total V=0 0.120519D+15 14.081054 32.422825 Vib (Bot) 0.517928D-76 -76.285731 -175.654387 Vib (Bot) 1 0.155453D+01 0.191598 0.441171 Vib (Bot) 2 0.929118D+00 -0.031929 -0.073520 Vib (Bot) 3 0.761156D+00 -0.118526 -0.272917 Vib (Bot) 4 0.722167D+00 -0.141362 -0.325499 Vib (Bot) 5 0.666879D+00 -0.175953 -0.405146 Vib (Bot) 6 0.542138D+00 -0.265890 -0.612234 Vib (Bot) 7 0.517542D+00 -0.286055 -0.658665 Vib (Bot) 8 0.456067D+00 -0.340971 -0.785115 Vib (Bot) 9 0.400709D+00 -0.397170 -0.914519 Vib (Bot) 10 0.382537D+00 -0.417327 -0.960930 Vib (Bot) 11 0.283904D+00 -0.546828 -1.259119 Vib (V=0) 0.235989D+02 1.372893 3.161202 Vib (V=0) 1 0.213296D+01 0.328982 0.757510 Vib (V=0) 2 0.155511D+01 0.191762 0.441547 Vib (V=0) 3 0.141069D+01 0.149432 0.344080 Vib (V=0) 4 0.137836D+01 0.139364 0.320898 Vib (V=0) 5 0.133350D+01 0.124994 0.287810 Vib (V=0) 6 0.123751D+01 0.092547 0.213097 Vib (V=0) 7 0.121962D+01 0.086224 0.198537 Vib (V=0) 8 0.117675D+01 0.070686 0.162761 Vib (V=0) 9 0.114076D+01 0.057193 0.131691 Vib (V=0) 10 0.112955D+01 0.052906 0.121820 Vib (V=0) 11 0.107498D+01 0.031400 0.072302 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.151942D+06 5.181678 11.931254 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000321 -0.000000445 -0.000001135 2 6 -0.000000500 0.000000042 0.000000454 3 1 0.000000299 -0.000000409 -0.000000329 4 1 -0.000000154 -0.000000520 -0.000000833 5 1 -0.000000374 -0.000000003 -0.000000335 6 6 0.000000138 0.000001260 -0.000000512 7 1 0.000000518 0.000000033 0.000000545 8 1 -0.000000283 0.000000518 0.000000774 9 6 -0.000000159 0.000000137 -0.000000689 10 1 -0.000000475 -0.000000374 -0.000000497 11 1 -0.000000386 -0.000000085 -0.000000008 12 1 -0.000000799 0.000000039 0.000000009 13 6 0.000001009 0.000000157 0.000001399 14 1 0.000000576 -0.000000517 0.000000045 15 1 0.000000599 0.000000020 -0.000000027 16 1 0.000000229 -0.000000419 -0.000000679 17 8 -0.000000218 0.000000019 0.000001061 18 1 -0.000000341 0.000000547 0.000000759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001399 RMS 0.000000540 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 --- 0.00121 0.00272 0.00290 0.00329 0.00580 Eigenvalues --- 0.01020 0.01060 0.01628 0.01669 0.01742 Eigenvalues --- 0.04722 0.05464 0.06018 0.06269 0.06375 Eigenvalues --- 0.06512 0.06744 0.06808 0.07740 0.07886 Eigenvalues --- 0.10824 0.11007 0.11113 0.11236 0.11615 Eigenvalues --- 0.12582 0.13417 0.16538 0.19481 0.19821 Eigenvalues --- 0.21602 0.25282 0.41595 0.42434 0.44414 Eigenvalues --- 0.50177 0.62234 0.67050 0.68259 0.77018 Eigenvalues --- 0.78040 0.82658 0.87219 0.90537 0.92426 Eigenvalues --- 0.93056 0.96057 1.12679 Angle between quadratic step and forces= 82.69 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000002 -0.000001 0.000001 -0.000001 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.75606 0.00000 0.00000 0.00000 0.00000 0.75606 Y1 -0.01828 0.00000 0.00000 0.00000 0.00000 -0.01828 Z1 0.00415 0.00000 0.00000 0.00000 0.00000 0.00415 X2 2.96862 0.00000 0.00000 0.00000 0.00000 2.96862 Y2 1.07812 0.00000 0.00000 0.00000 0.00000 1.07812 Z2 -1.40236 0.00000 0.00000 0.00000 0.00000 -1.40236 X3 2.90307 0.00000 0.00000 0.00002 0.00002 2.90309 Y3 3.13377 0.00000 0.00000 0.00000 0.00000 3.13377 Z3 -1.26764 0.00000 0.00000 0.00001 0.00001 -1.26763 X4 4.71061 0.00000 0.00000 0.00000 0.00000 4.71060 Y4 0.38173 0.00000 0.00000 -0.00003 -0.00002 0.38171 Z4 -0.55106 0.00000 0.00000 -0.00003 -0.00002 -0.55109 X5 2.87610 0.00000 0.00000 -0.00002 -0.00002 2.87608 Y5 0.49470 0.00000 0.00000 0.00001 0.00001 0.49471 Z5 -3.37720 0.00000 0.00000 -0.00001 0.00000 -3.37720 X6 -1.71033 0.00000 0.00000 0.00000 0.00000 -1.71033 Y6 1.07020 0.00000 0.00000 0.00001 0.00000 1.07020 Z6 -1.15434 0.00000 0.00000 0.00001 0.00000 -1.15433 X7 -1.56648 0.00000 0.00000 -0.00002 -0.00002 -1.56650 Y7 3.11380 0.00000 0.00000 0.00000 0.00000 3.11379 Z7 -0.89344 0.00000 0.00000 0.00005 0.00005 -0.89339 X8 -1.65071 0.00000 0.00000 0.00002 0.00002 -1.65069 Y8 0.59706 0.00000 0.00000 0.00005 0.00004 0.59710 Z8 -3.16625 0.00000 0.00000 0.00000 0.00000 -3.16625 X9 0.75794 0.00000 0.00000 -0.00001 -0.00001 0.75794 Y9 -2.85186 0.00000 0.00000 0.00000 0.00000 -2.85186 Z9 -0.22474 0.00000 0.00000 0.00001 0.00001 -0.22473 X10 2.50139 0.00000 0.00000 0.00000 0.00000 2.50140 Y10 -3.58577 0.00000 0.00000 0.00000 0.00000 -3.58577 Z10 0.59068 0.00000 0.00000 -0.00002 -0.00002 0.59067 X11 -0.86239 0.00000 0.00000 0.00000 0.00001 -0.86238 Y11 -3.59694 0.00000 0.00000 0.00001 0.00001 -3.59693 Z11 0.80197 0.00000 0.00000 0.00004 0.00004 0.80201 X12 0.65217 0.00000 0.00000 -0.00005 -0.00004 0.65213 Y12 -3.36665 0.00000 0.00000 0.00000 0.00000 -3.36666 Z12 -2.21880 0.00000 0.00000 0.00001 0.00001 -2.21878 X13 0.87907 0.00000 0.00000 0.00001 0.00001 0.87908 Y13 0.71930 0.00000 0.00000 0.00001 0.00001 0.71931 Z13 2.75642 0.00000 0.00000 0.00001 0.00001 2.75642 X14 0.99068 0.00000 0.00000 0.00003 0.00003 0.99071 Y14 2.77283 0.00000 0.00000 0.00001 0.00001 2.77284 Z14 2.88881 0.00000 0.00000 0.00000 0.00000 2.88881 X15 -0.82602 0.00000 0.00000 0.00000 0.00000 -0.82602 Y15 0.04417 0.00000 0.00000 0.00003 0.00003 0.04420 Z15 3.68903 0.00000 0.00000 0.00001 0.00000 3.68904 X16 2.55587 0.00000 0.00000 0.00000 0.00000 2.55587 Y16 -0.13396 0.00000 0.00000 -0.00001 -0.00001 -0.13397 Z16 3.59516 0.00000 0.00000 0.00000 0.00000 3.59516 X17 -3.78825 0.00000 0.00000 0.00000 0.00000 -3.78825 Y17 0.16394 0.00000 0.00000 -0.00004 -0.00005 0.16389 Z17 0.11024 0.00000 0.00000 -0.00003 -0.00003 0.11021 X18 -4.64261 0.00000 0.00000 0.00001 0.00002 -4.64260 Y18 -1.13284 0.00000 0.00000 -0.00003 -0.00003 -1.13288 Z18 -0.85206 0.00000 0.00000 -0.00006 -0.00006 -0.85212 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.324128D-11 Optimization completed. -- Stationary point found. 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THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 23 minutes 21.2 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Mar 9 14:48:06 2015.